From 672778b66a116286657ba265c3129e38421bcc33 Mon Sep 17 00:00:00 2001 From: "Haoyu (Daniel)" Date: Mon, 15 Jul 2024 12:57:45 +0800 Subject: [PATCH] Format aflow_prototypes.json and exclude it from codespell check in pre-commit (#3920) * format aflow_prototypes.json * ignore aflow json in pre-commit --- .pre-commit-config.yaml | 1 + src/pymatgen/analysis/aflow_prototypes.json | 82529 +++++++++++++++++- 2 files changed, 82529 insertions(+), 1 deletion(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 62f08e3e08f..bba0fa50a46 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -33,6 +33,7 @@ repos: stages: [ commit, commit-msg ] exclude_types: [ html ] additional_dependencies: [ tomli ] # needed to read pyproject.toml below py3.11 + exclude: src/pymatgen/analysis/aflow_prototypes.json - repo: https://github.com/MarcoGorelli/cython-lint rev: v0.16.2 diff --git a/src/pymatgen/analysis/aflow_prototypes.json b/src/pymatgen/analysis/aflow_prototypes.json index 7b6eb9a8cc2..a80e1621420 100644 --- a/src/pymatgen/analysis/aflow_prototypes.json +++ b/src/pymatgen/analysis/aflow_prototypes.json @@ -1 +1,82528 @@ -[{"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.0725000000000007, -3.5896752986864984, -5.076160982465778e-16], [-2.072499999999999, 3.5896752986864984, 2.538080491232889e-16], [0.0, 0.0, -9.496]], "a": 4.1450000000000005, "b": 4.145, "c": 9.496, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 141.29292225757536}, "sites": [{"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.2802000000000002, 0.2801999999999999, 0.33333], "xyz": [-1.1614290000000003, -1.1019124286649907e-15, -3.1653016800000002], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.9999999999999999, 0.7198000000000001, 0.6666633333333334], "xyz": [-3.5642854999999996, -1.005827018691956, -6.3306350133333344], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.7198, 1.9537414457130542e-18, 0.9999966666666666], "xyz": [-1.4917855000000004, -2.5838482799945415, -9.495968346666666], "label": "Hg"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5111000000000001, 0.5110999999999999, 0.83333], "xyz": [-2.1185094999999996, -8.4113601217869895e-16, -7.913301680000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9999999999999999, 0.4889000000000001, 0.16666333333333339], "xyz": [-3.08574525, -1.8346830451586684, -1.5826350133333342], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4889, 1.0, 0.49999666666666664], "xyz": [-3.0857452499999996, 1.8346830451586693, -4.747968346666667], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"P. Auvray and F. Genet\",\n title = \" Affinement de la structure cristalline du cinabre $\\alpha$-HgS\",\n journal = \" Bulletin de la Societe Francaise de Mineralogie et de Cristallographie\",\n volume = \"96\",\n year = \"1973\",\n page_first = \"218\",\n page_last = \"219\",\n pages = \"218--219\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.074386"}}}, "tags": {"pearson": "hP6", "aflow": "AB_hP6_154_a_b", "strukturbericht": "B9", "mineral": "Cinnabar"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.2064, -0.0, -0.0], [-1.9633537483930366e-16, 3.2064, 1.9633537483930366e-16], [-1.6031999999999997, -1.6032, 3.9239]], "a": 3.2064, "b": 3.2064, "c": 4.531830942345489, "alpha": 110.71773016459983, "beta": 110.71773016459983, "gamma": 90.0, "volume": 40.341619666944005}, "sites": [{"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mo"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.33529999999999993, 0.33529999999999993, 0.6705999999999999], "xyz": [1.117631143188191e-16, -3.7139997743906866e-17, 2.6313673399999997], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6647000000000001, 0.6647000000000001, 0.32940000000000014], "xyz": [1.6031999999999997, 1.6031999999999997, 1.2925326600000007], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"Y. Harada and M. Morinaga and D. Saso and M. Takata and M. Sakata\",\n title = \" Refinement of crystal structure in MoSi$_2$\",\n journal = \" Intermetallics\",\n volume = \"6\",\n year = \"1998\",\n page_first = \"523\",\n page_last = \"527\",\n pages = \"523--527\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.091941"}}}, "tags": {"pearson": "tI6", "aflow": "AB2_tI6_139_a_e", "strukturbericht": "C11_b", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.74, 0.0, 3.514736313552904e-16], [-3.514736313552904e-16, 5.74, 3.514736313552904e-16], [0.0, 0.0, 5.74]], "a": 5.74, "b": 5.74, "c": 5.74, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 189.119224}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [2.87, 0.0, 1.757368156776452e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.87], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.757368156776452e-16, 2.87, 1.757368156776452e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.245, 0.245], "xyz": [1.4063, 1.4063, 1.4063], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.755, 0.755], "xyz": [1.4062999999999999, 4.3337, 4.3337], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.245, 0.755], "xyz": [4.3337, 1.4063, 4.3337], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.755, 0.245], "xyz": [4.3337, 4.3337, 1.4063000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.755, 0.755], "xyz": [4.3337, 4.3337, 4.3337], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.245, 0.245], "xyz": [4.3337, 1.4063, 1.4063000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.755, 0.245], "xyz": [1.4062999999999999, 4.3337, 1.4063000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.245, 0.755], "xyz": [1.4063, 1.4063, 4.3337], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.757368156776452e-16, 2.87, 2.87], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.87, 2.87, 3.514736313552904e-16], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [2.87, 0.0, 2.87], "label": "Ni"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [2.87, 2.87, 2.8700000000000006], "label": "Mo"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"Michael J. Mehl\",\n title = \" Hypothetical cP16 Austenite Structure\",\n journal = \" None\",\n volume = \"0\",\n year = \"2008\",\n page_first = \"0\",\n page_last = \"0\",\n pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.118643"}}}, "tags": {"pearson": "cP16", "aflow": "AB11CD3_cP16_221_a_dg_b_c", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 2.635], [-2.46, 2.395, 1.3175], [-2.4599999999999995, -2.395, 1.3174999999999997]], "a": 2.635, "b": 3.6774218210588785, "c": 3.6774218210588785, "alpha": 81.27507147249617, "beta": 69.00617672446863, "gamma": 69.00617672446863, "volume": 31.049258999999992}, "sites": [{"species": [{"element": "As", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "As"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.42500000000000027, 0.4999999999999999, 0.5], "xyz": [-2.4599999999999995, -2.220446049250313e-16, 2.4373750000000003], "label": "Ga"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"Samuel T. Weir and Yogesh K. Vohra and Craig A. Vanderborgh and Arthur L. Ruoff\",\n title = \" Structural phase transitions in GaAs to 108 GPa\",\n journal = \" Physical Review B\",\n volume = \"39\",\n year = \"1989\",\n page_first = \"1280\",\n page_last = \"1285\",\n pages = \"1280--1285\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.128544"}}}, "tags": {"pearson": "oI4", "aflow": "AB_oI4_44_a_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.100528604728859, 0.0, 0.14675956956230699], [0.0, 0.0, -4.76], [4.600385700997032e-16, -7.513, -4.600385700997032e-16]], "a": 3.1039999999999996, "b": 4.76, "c": 7.513, "alpha": 90.0, "beta": 90.0, "gamma": 92.71, "volume": 110.8807318988809}, "sites": [{"species": [{"element": "Te", "occu": 1.0}], "abc": [0.75, 0.52, 0.77], "xyz": [-2.325396453546644, -5.78501, -2.36513032282827], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.2500000000000001, 0.48, 0.27], "xyz": [-0.775132151182215, -2.0285100000000003, -2.248110107609423], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.52, 0.98, 0.0], "xyz": [-1.6122748744590067, 0.0, -4.5884850238276], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.48, 0.019999999999999907, 0.5], "xyz": [-1.4882537302698522, -3.7565, -0.024755406610092425], "label": "Te"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"Katsutoshi Aoki and Osamu Shimomura and Shigeru Minomura\",\n title = \" Crystal Structure of the High-Pressure Phase of Tellurium\",\n journal = \" Journal of the Physical Society of Japan\",\n volume = \"48\",\n year = \"1980\",\n page_first = \"551\",\n page_last = \"556\",\n pages = \"551--556\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.134632"}}}, "tags": {"pearson": "mP4", "aflow": "A_mP4_4_2a", "strukturbericht": "None", "mineral": "High Pressure (4-7GPa) Tellurium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.2615, -3.8305, -3.7302741502028373e-16], [-2.2615000000000003, 3.8305, 9.607354139310985e-17], [0.0, 0.0, -4.524]], "a": 4.448270731419121, "b": 4.448270731419121, "c": 4.524, "alpha": 90.0, "beta": 90.0, "gamma": 118.88539872839286, "volume": 78.37989018599998}, "sites": [{"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.8451, 0.15490000000000004, 0.919], "xyz": [-2.2615, -2.6438110999999997, -4.1575560000000005], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.15490000000000004, 0.8451, 0.08099999999999996], "xyz": [-2.2615000000000003, 2.6438110999999997, -0.3664439999999998], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.34509999999999996, 0.6549, 0.581], "xyz": [-2.2615000000000003, 1.1866889, -2.628444], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.6549, 0.34509999999999996, 0.41900000000000004], "xyz": [-2.2615, -1.1866889, -1.8955560000000005], "label": "Ga"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"Brahama D. Sharma and Jerry Donohue\",\n title = \" A refinement of the crystal structure of gallium\",\n journal = { Zeitschrift f\\\"{u}r Kristallographie},\n volume = \"117\",\n year = \"1962\",\n page_first = \"293\",\n page_last = \"300\",\n pages = \"293--300\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.144129"}}}, "tags": {"pearson": "oC8", "aflow": "A_oC8_64_f", "strukturbericht": "A11", "mineral": "alpha"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.765, 0.0, 0.0], [-3.5300443985422453e-16, 5.765, 3.5300443985422453e-16], [2.8825, -2.8825, -4.721]], "a": 5.765, "b": 5.765, "c": 6.237423626786945, "alpha": 117.52463212738073, "beta": 117.52463212738073, "gamma": 90.0, "volume": 156.903497225}, "sites": [{"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.8750000000000001, 0.625, 0.7500000000000001], "xyz": [-2.8825000000000003, 1.4412499999999997, -3.5407500000000005], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.12500000000000033, 0.3750000000000001, 0.25], "xyz": [-1.9984014443252818e-15, 1.4412500000000006, -1.1802499999999998], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5000000000000003, 0.5000000000000002, 2.220446049250313e-16], "xyz": [-2.882500000000001, 2.8825000000000007, -8.717703599239605e-16], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5000000000000002, 2.220446049250313e-16, 2.220446049250313e-16], "xyz": [-2.8825000000000007, 6.400435736964027e-16, -1.0482725798510728e-15], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5000000000000002, 0.0, 0.5000000000000002], "xyz": [-1.4412500000000006, -1.4412500000000006, -2.360500000000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [2.438528826486723e-17, 1.0, 0.5], "xyz": [1.4412499999999995, 4.3237499999999995, -2.3604999999999996], "label": "Mn"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7411000000000001, 0.7689, 0.48219999999999985], "xyz": [-2.8825000000000007, 3.042767, -2.276466199999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25890000000000046, 0.2311000000000003, 0.5178000000000003], "xyz": [-1.8968862036672363e-15, -0.16026699999999894, -2.444533800000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25890000000000035, 0.7867000000000002, 0.5178000000000003], "xyz": [-1.4527969938171737e-15, 3.042767, -2.444533800000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7411000000000001, 0.21330000000000016, 0.4822000000000001], "xyz": [-2.8825000000000003, -0.16026699999999924, -2.2764662], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2867000000000004, 0.7589000000000001, 0.01780000000000015], "xyz": [-1.601517000000002, 4.32375, -0.08403380000000044], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.26890000000000025, 0.24109999999999987, 0.9822], "xyz": [1.2809829999999982, -1.4412500000000004, -4.6369662], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7132999999999999, 0.24109999999999998, 0.9821999999999997], "xyz": [-1.280983, -1.4412499999999995, -4.636966199999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7311000000000003, 0.7589000000000002, 0.01780000000000037], "xyz": [-4.163483, 4.32375, -0.08403380000000149], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"D. Jarosch\",\n title = \" Crystal structure refinement and reflectance measurements of hausmannite, Mn$_3$O$_4$\",\n journal = \" Mineralogy and Petrology\",\n volume = \"37\",\n year = \"1987\",\n page_first = \"15\",\n page_last = \"23\",\n pages = \"15--23\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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I. F. David and W. T. A. Harrison and J. M. F. Gunn and O. Moze, A. K. Soper and P. Day and J. D. Jorgensen and D. G. Hinks and M. A. Beno and L. Soderholm and D. W. Capone II and I. K. Schuller and C. U. Segre and K. Zhang and J. D. Grace\",\n title = \" Structure and crystal chemistry of the high-Tc superconductor YBa$_2$Cu$_3$O$_{7-x}$\",\n journal = \" Nature\",\n volume = \"327\",\n year = \"1987\",\n page_first = \"310\",\n page_last = \"312\",\n pages = \"310--312\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.191996"}}}, "tags": {"pearson": "oP13", "aflow": "A2B3C7D_oP13_47_t_aq_eqrs_h", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.7817, -0.0, -0.0], [-2.315623400167773e-16, 3.7817, 2.315623400167773e-16], [-1.89085, -1.89085, 6.62435]], "a": 3.7817, "b": 3.7817, "c": 7.143713345837723, "alpha": 105.3483713038484, "beta": 105.34837130384841, "gamma": 90.0, "volume": 94.73651783057149}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}, {"species": [{"element": "La", "occu": 1.0}], "abc": [0.36075, 0.36075, 0.7215], "xyz": [1.1067680105725233e-17, 1.1067680105725233e-17, 4.779468525], "label": "La"}, {"species": [{"element": "La", "occu": 1.0}], "abc": [0.63925, 0.63925, 0.27849999999999997], "xyz": [1.89085, 1.89085, 1.8448814749999998], "label": "La"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [1.0, 0.5, 1.0], "xyz": [1.89085, 0.0, 6.62435], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [1.89085, 0.0, 0.0], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.18239999999999998, 0.18239999999999998, 0.36479999999999996], "xyz": [-3.748686250304445e-17, -3.748686250304445e-17, 2.41656288], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8176, 0.8176, 0.6352], "xyz": [1.89085, 1.89085, 4.20778712], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = {J. D. Jorgensen and H.-B. Sch\\\"{u}ttler and D. G. Hinks and D. W. Capone, II and K. Zhang and M. B. Brodsky},\n title = \" Lattice instability and high-$T_c$ superconductivity in La$_{2-x}$Ba$_x$CuO$_4$\",\n journal = \" Physical Review Letters\",\n volume = \"58\",\n year = \"1987\",\n page_first = \"1024\",\n page_last = \"1029\",\n pages = \"1024--1029\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Crelling and Ond\\v{r}ej \\v{S}ustai and Milan Dr\\'{a}bek and Zden\\v{e}k Weiss and Mariana Klementov\\'{a},\",\n title = \" Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, Czech Republic\",\n journal = \" International Journal of Coal Geology\",\n volume = \"71\",\n year = \"2007\",\n page_first = \"115\",\n page_last = \"121\",\n pages = \"115--121\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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H. Keesom and K. W. Taconis\",\n title = \" On the crystal structure of chlorine\",\n journal = \" Physica\",\n volume = \"3\",\n year = \"1936\",\n page_first = \"237\",\n page_last = \"242\",\n pages = \"237--242\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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K. van Bever and W. Nieuwenkamp\",\n title = \" Die Kristallstruktur von Calciumchlorid, CaCl$_2$\",\n journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n volume = \"90\",\n year = \"1935\",\n page_first = \"374\",\n page_last = \"376\",\n pages = \"374--376\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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O. Brockway\",\n title = \" The Crystal Structure of Stannite, Cu$_2$FeSnS$_4$\",\n journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n volume = \"89\",\n year = \"1934\",\n page_first = \"434\",\n page_last = \"441\",\n pages = \"434--441\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Emery and C. H\\'{e}rold and M. d'Astuto and V. Garcia and Ch. Bellin and J. F. Mar\\^{e}ch\\'{e} and P. Lagrange, and G. Loupias\",\n title = \" Superconductivity of Bulk CaC6\",\n journal = \" Physical Review Letters\",\n volume = \"95\",\n year = \"2005\",\n page_first = \"087003\",\n page_last = \"087003\",\n pages = \"087003--087003\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Tucker, Jr. and Peter Senio\",\n title = \" An improved determination of the crystal structure of $\\beta$-uranium\",\n journal = \" Acta Crystallographica\",\n volume = \"6\",\n year = \"1953\",\n page_first = \"753\",\n page_last = \"760\",\n pages = \"753--760\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.448074"}}}, "tags": {"pearson": "tP30", "aflow": "A_tP30_136_bf2ij", "strukturbericht": "A_b", "mineral": "beta Uranium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[6.388, -0.0, 3.911521876476646e-16], [-3.9305039018634297e-16, 6.419, -0.0], [1.9652519509317149e-16, -3.2095, 5.6785]], "a": 6.388, "b": 6.419, "c": 6.522748845387196, "alpha": 119.47522404517704, "beta": 90.0, "gamma": 90.0, "volume": 232.84446210199997}, "sites": [{"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 0.49999999999999994, 0.0], "xyz": [3.194, 3.2094999999999994, 1.955760938238323e-16], "label": "Pt"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.6729999999999999, 0.703, 0.752], "xyz": [4.299123999999999, 2.0990129999999994, 4.270232], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.3269999999999999, 0.04899999999999993, 0.7519999999999998], "xyz": [2.0888759999999995, -2.099013, 4.270231999999998], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.17300000000000001, 0.5489999999999999, 0.7519999999999999], "xyz": [1.105124, 1.110487, 4.270231999999999], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.827, 0.20299999999999999, 0.752], "xyz": [5.282876, -1.110487, 4.270232], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.827, 0.7979999999999999, 0.25], "xyz": [5.282876, 4.319986999999999, 1.4196250000000001], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.17300000000000001, 0.45199999999999996, 0.25000000000000006], "xyz": [1.1051239999999998, 2.0990129999999994, 1.4196250000000004], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.3269999999999999, 0.9519999999999998, 0.25], "xyz": [2.088875999999999, 5.308512999999999, 1.4196250000000001], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.6729999999999999, 0.29800000000000004, 0.25], "xyz": [4.299123999999999, 1.110487, 1.4196250000000001], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = {K. Schubert and U. R\\\"{o}sler},\n title = \" Die Kristallstruktur von PtSn$_4$\",\n journal = { Zeitschrift f\\\"{u}r Metallkunde},\n volume = \"41\",\n year = \"1950\",\n page_first = \"298\",\n page_last = \"300\",\n pages = \"298--300\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Svensson\",\n title = \" The crystal structure of orthorhombic antimony trioxide, Sb$_2$O$_3$\",\n journal = \" Acta Crystallographica B\",\n volume = \"30\",\n year = \"1974\",\n page_first = \"458\",\n page_last = \"461\",\n pages = \"458--461\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Geller and V. M. Wolontis\",\n title = \" The Crystal Structure of Co$_2$Si\",\n journal = \" Acta Crystallographica\",\n volume = \"8\",\n year = \"1955\",\n page_first = \"83\",\n page_last = \"87\",\n pages = \"83--87\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Crain and S. J. Clark and G. J. Ackland and M. C. Payne and V. Milman and P. D. Hatton and B. J. Reid\",\n title = \" Theoretical study of high-density phases of covalent semiconductors. I. {\\em Ab initio treatment}\",\n journal = \" Physical Review B\",\n volume = \"49\",\n year = \"1994\",\n page_first = \"5329\",\n page_last = \"5340\",\n pages = \"5329--5340\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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H. Zachariasen\",\n title = \" Crystal chemical studies of the 5f-series of elements. XVII. The crystal structure of neptunium metal\",\n journal = \" Acta Crystallographica\",\n volume = \"5\",\n year = \"1952\",\n page_first = \"660\",\n page_last = \"664\",\n pages = \"660--664\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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S. Miller and A. J. King\",\n title = \" The Structure of Polysuflides: 1 Barium Trisulfide\",\n journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n volume = \"94\",\n year = \"1936\",\n page_first = \"439\",\n page_last = \"446\",\n pages = \"439--446\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Reithmayer and W. Steurer and H. Schulz and J. L. de Boer\",\n title = \" High-pressure single-crystal structure study on calaverite, AuTe$_2$\",\n journal = \" Acta Crystallographica B\",\n volume = \"49\",\n year = \"1993\",\n page_first = \"6\",\n page_last = \"11\",\n pages = \"6--11\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Yahia and S. Turrell and G. Turrell and J. P. Mercurio\",\n title = \" Infrared and Raman spectra of hexaborides: force-field calculations, and isotopic effects\",\n journal = \" Journal of Molecular Structure\",\n volume = \"224\",\n year = \"1990\",\n page_first = \"303\",\n page_last = \"312\",\n pages = \"303--312\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Finger and Robert M. Hazen\",\n title = \" Crystal structure and compression of ruby to 46 kbar\",\n journal = \" Journal of Applied Physics\",\n volume = \"49\",\n year = \"1978\",\n page_first = \"5823\",\n page_last = \"5826\",\n pages = \"5823--5826\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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J. Murata\",\n title = \" The Atomic Arrangement and Chemical Composition of Krennerite\",\n journal = \" The American Mineralogist\",\n volume = \"35\",\n year = \"1950\",\n page_first = \"959\",\n page_last = \"984\",\n pages = \"959--984\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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J. Meier and R. B. Helmholdt\",\n title = \" Neutron-diffraction study of $\\alpha$- and $\\beta$-oxygen\",\n journal = \" Physical Review B\",\n volume = \"29\",\n year = \"1984\",\n page_first = \"1387\",\n page_last = \"1393\",\n pages = \"1387--1393\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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H. Zachariasen\",\n title = \" The Crystal Structure of Germanium Disulphide\",\n journal = \" Journal of Chemical Physics\",\n volume = \"4\",\n year = \"1936\",\n page_first = \"618\",\n page_last = \"619\",\n pages = \"618--619\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Sitepu and W. W. Schmal and J. K. Stalick\",\n title = \" Correction of intensities for preferred orientation in neutron-diffraction data of NiTi shape-memory alloy using the generalized spherical-harmonic description\",\n journal = \" Applied Physics A\",\n volume = \"74\",\n year = \"2002\",\n page_first = \"S1719\",\n page_last = \"S1721\",\n pages = \"S1719--S1721\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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H. Johansson and J. O. Linde\",\n title = { Gitterstruktur und elektrisches Leitverm\\\"{o}gen der Mischkristallreihen Au-Cu, Pd-Cu und Pt-Cu},\n journal = \" Annalen der Physik\",\n volume = \"387\",\n year = \"1927\",\n page_first = \"449\",\n page_last = \"478\",\n pages = \"449--478\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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structure description. 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Schubert and H. Pfisterer\",\n title = { Zur Kristallchemie der B-Metall-reichsten Phasen in Legierungen von \\\"{U}\"bergangsmetallen der Eisen- und Platintriaden mit Elementen der vierten Nebengruppe},\n journal = { Zeitschrift f\\\"{u}r Metallkunde},\n volume = \"41\",\n year = \"1950\",\n page_first = \"433\",\n page_last = \"441\",\n pages = \"433--441\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Mehl\",\n title = \" Hypothetical cF128 Austenite Structure\",\n journal = \" None\",\n volume = \"0\",\n year = \"2008\",\n page_first = \"0\",\n page_last = \"0\",\n pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Mehl\",\n title = \" Hypothetical cI16 Austenite Structure\",\n journal = \" None\",\n volume = \"0\",\n year = \"2008\",\n page_first = \"0\",\n page_last = \"0\",\n pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Boysen and F. Altorfer\",\n title = \" A neutron powder investigation of the high-temperature structure and phase transition in LiNbO$_3$\",\n journal = \" Acta Crystallographica B\",\n volume = \"50\",\n year = \"1994\",\n page_first = \"405\",\n page_last = \"414\",\n pages = \"405--414\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Peacor\",\n title = \" High-temperature single-crystal study of the cristobalite inversion\",\n journal = { Zeitschrift f\\\"{u}r kristallographie},\n volume = \"138\",\n year = \"1973\",\n page_first = \"274\",\n page_last = \"298\",\n pages = \"274--298\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Williams and Thomas Proffen and Sara Hobbs and Gordon J. Miller\",\n title = \" Atomic Distributions in the $\\gamma$-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study\",\n journal = \" Inorganic Chemistry\",\n volume = \"46\",\n year = \"2007\",\n page_first = \"251\",\n page_last = \"260\",\n pages = \"251--260\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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A. Wiegers\",\n title = \" The Crystal Structure of the Low-Temperature Form of Silver Selenide\",\n journal = \" American Mineralogist\",\n volume = \"56\",\n year = \"1971\",\n page_first = \"1882\",\n page_last = \"1888\",\n pages = \"1882--1888\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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N. Eremenko and Yu. I. Buyanov and S. B. Prima\",\n title = \" Phase diagram of the system titanium-copper\",\n journal = \" Soviet Powder Metallurgy and Metal Ceramics\",\n volume = \"5\",\n year = \"1966\",\n page_first = \"494\",\n page_last = \"502\",\n pages = \"494--502\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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T. Waugh and Linus Pauling\",\n title = \" The crystal structure of the metallic phase Mg$_{32}$(Al, Zn)$_{49}$\",\n journal = \" Acta Crystallographica\",\n volume = \"10\",\n year = \"1957\",\n page_first = \"254\",\n page_last = \"259\",\n pages = \"254--259\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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E. Rundle and C. G. Shull and E. O. Wollan\",\n title = \" The crystal structure of thorium and zirconium dihydrides by X-ray and neutron diffraction\",\n journal = \" Acta Crystallographica\",\n volume = \"5\",\n year = \"1952\",\n page_first = \"22\",\n page_last = \"26\",\n pages = \"22--26\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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G. Pinsker and S. V. Kaverin\",\n title = \" Electron-Diffraction Determination of the Structure of Iron Carbide Fe$_4$C\",\n journal = \" Soviet Physics-Crystallography, translated from Kristallografiya\",\n volume = \"1\",\n year = \"1956\",\n page_first = \"48\",\n page_last = \"53\",\n pages = \"48--53\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Jauch and A. J. Schultz and G. Heger\",\n title = \" Single-crystal time-of-flight neutron diffraction of Cr$_3$Si and MnF$_2$ comparison with monochromatic-beam techniques\",\n journal = \" Journal of Applied Crystallography\",\n volume = \"20\",\n year = \"1987\",\n page_first = \"117\",\n page_last = \"119\",\n pages = \"117--119\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Palazzi and S. Jaulmes and P. Laruelle\",\n title = \" Structure cristalline de K$_3$AsS$_4$\",\n journal = \" Acta Crystallographica B\",\n volume = \"30\",\n year = \"1974\",\n page_first = \"2378\",\n page_last = \"2381\",\n pages = \"2378--2381\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Schubert and H. G. Meissner and A. Raman and W. Rossteutscher\",\n title = \" Einige Strukturdaten metallischer Phasen (9)\",\n journal = \" Naturwissenschaften\",\n volume = \"51\",\n year = \"1964\",\n page_first = \"287\",\n page_last = \"287\",\n pages = \"287--287\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Rajamani and C. T. Prewitt\",\n title = \" The Crystal Structure of Millerite\",\n journal = \" Canadian Mineralogist\",\n volume = \"12\",\n year = \"1974\",\n page_first = \"253\",\n page_last = \"257\",\n pages = \"253--257\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Ohba and Y. Kitano and Y. Komura\",\n title = \" The charge-density study of the Laves phases, MgZn$_2$ and MgCu$_2$\",\n journal = \" Acta Crystallographic C\",\n volume = \"40\",\n year = \"1984\",\n page_first = \"1\",\n page_last = \"5\",\n pages = \"1--5\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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J. Meier and R. B. Helmholdt\",\n title = \" Neutron-diffraction study of $\\alpha$- and $\\beta$-oxygen\",\n journal = \" Physical Review B\",\n volume = \"29\",\n year = \"1984\",\n page_first = \"1387\",\n page_last = \"1393\",\n pages = \"1387--1393\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Cosca and Donald R. Peacor\",\n title = \" Chemistry and structure of esseneite (CaFe$^{3+}$AlSiO$_6$), a new pyroxene produced by pyrometamorphism\",\n journal = \" American Mineralogist\",\n volume = \"72\",\n year = \"1987\",\n page_first = \"148\",\n page_last = \"156\",\n pages = \"148--156\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Beamer and Charles R. Maxwell\",\n title = \" Physical Properties of Polonium. II. X-Ray Studies and Crystal Structure\",\n journal = \" Journal of Chemical Physics\",\n volume = \"17\",\n year = \"1949\",\n page_first = \"1293\",\n page_last = \"1298\",\n pages = \"1293--1298\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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A. Yurko and J. W. Barton and J. Gordon Parr\",\n title = \" The crystal structure of Ti$_2$Ni\",\n journal = \" Acta Crystallographica\",\n volume = \"12\",\n year = \"1959\",\n page_first = \"909\",\n page_last = \"911\",\n pages = \"909--911\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.878149"}}}, "tags": {"pearson": "cF96", "aflow": "AB2_cF96_227_e_cf", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.705499999999998, -5.7055, 5.705499999999999], [-5.7055, 5.7055, -5.7055], [5.7055, -5.7055, -5.7055]], "a": 9.882215882584227, "b": 9.882215882584228, "c": 9.882215882584228, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 742.9184097654999}, "sites": [{"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 0.0, -5.7055], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.5000000000000001, 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Ellner and K. J. Best and H. Jacobi and K. Schubert\",\n title = \" Struktur von Ni$_3$Ga$_4$\",\n journal = \" Journal of the Less-Common Metals\",\n volume = \"19\",\n year = \"1969\",\n page_first = \"294\",\n page_last = \"296\",\n pages = \"294--296\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Iandelli\",\n title = \" MX$_2$-Verbindungen der Erdalkali- und Seltenen Erdmetalle mit Gallium, Indium und Thallium\",\n journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n volume = \"330\",\n year = \"1964\",\n page_first = \"221\",\n page_last = \"232\",\n pages = \"221--232\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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A. Rouault and P. Herpin and M. R. Fruchart\",\n title = \" Etude Cristallographique des Carbures Cr$_7$C$_3$ et Mn$_7$C$_3$\",\n journal = \" Annales de Chimie (Paris)\",\n volume = \"5\",\n year = \"1970\",\n page_first = \"461\",\n page_last = \"470\",\n pages = \"461--470\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.036385"}}}, "tags": {"pearson": "oP40", "aflow": "A3B7_oP40_62_cd_3c2d", "strukturbericht": "D10_1", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.89], [7.3364, -0.0, 4.492249388632321e-16], [-4.492249388632321e-16, 7.3364, 4.492249388632321e-16]], "a": 3.89, "b": 7.3364, "c": 7.3364, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 209.37055569440003}, "sites": [{"species": [{"element": "U", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.8942859909597176e-32, 0.49999999999999994, 0.49999999999999994], "xyz": [3.6681999999999992, 3.6681999999999997, 4.492249388632321e-16], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.18210000000000004, 0.6820999999999999], "xyz": [1.3359584400000002, 5.004158439999999, 1.9450000000000003], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.6820999999999999, 0.8178999999999998], "xyz": [5.004158439999999, 6.000441559999999, 1.9450000000000007], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.31789999999999996, 0.18210000000000012], "xyz": [2.33224156, 1.3359584400000009, 1.9450000000000003], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.8178999999999998, 0.31789999999999996], "xyz": [6.000441559999999, 2.33224156, 1.9450000000000007], "label": "U"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [3.456403250135232e-32, 0.38409999999999994, 0.8841], "xyz": [2.817911239999999, 6.4861112400000005, 5.697070674663511e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [1.0, 0.8841, 0.6159], "xyz": [6.4861112400000005, 4.51848876, 3.890000000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [9.81997871594219e-33, 0.1159, 0.38410000000000005], "xyz": [0.8502887599999999, 2.8179112400000004, 2.246124694316161e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [1.5996187723063943e-32, 0.6159, 0.1159], "xyz": [4.51848876, 0.8502887600000001, 3.2874281026011335e-16], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = {K. Remschnig and T. Le Bihan and H. No\\\"{e}l and P. Rogl},\n title = \" Structural chemistry and magnetic behavior of binary uranium silicides\",\n journal = \" Journal of Solid State Chemistry\",\n volume = \"97\",\n year = \"1992\",\n page_first = \"391\",\n page_last = \"399\",\n pages = \"391--399\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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H. Zachariasen\",\n title = \" The Crystal Lattice of Germano Sulphide, GeS\",\n journal = \" Physical Review\",\n volume = \"40\",\n year = \"1932\",\n page_first = \"917\",\n page_last = \"922\",\n pages = \"917--922\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Norrby\",\n title = \" A refinement of the crystal structure of copper(II) oxide with a discussion of some exceptional e.s.d.'s\",\n journal = \" Acta Crystallographica B\",\n volume = \"26\",\n year = \"1970\",\n page_first = \"8\",\n page_last = \"15\",\n pages = \"8--15\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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P. Meagher and G. A. Lager\",\n title = \" Polyhedral thermal expansion in the TiO$_2$ polymorphs; refinement of the crystal structures of rutile and brookite at high temperature\",\n journal = \" Canadian Mineralogist\",\n volume = \"17\",\n year = \"1979\",\n page_first = \"77\",\n page_last = \"85\",\n pages = \"77--85\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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J. Bradley and A. Taylor\",\n title = \" The crystal structures of Ni$_2$Al$_3$ and NiAl$_3$\",\n journal = \" Philosophical Magazine\",\n volume = \"23\",\n year = \"1937\",\n page_first = \"1049\",\n page_last = \"1067\",\n pages = \"1049--1067\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Nowotny and W. Sibert\",\n title = { Tern\\\"{a}re Valenzverbindungen in den Systemen Kupfer(Silber)-Arsen(Antimon,Wismut)-Magnesium},\n journal = { Zeitschrift f\\\"{u}r Metallkunde},\n volume = \"33\",\n year = \"1941\",\n page_first = \"391\",\n page_last = \"394\",\n pages = \"391--394\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Hirotsu and S. Nagakura\",\n title = \" Crystal structure and morphology of the carbide precipitated from martensitic high carbon steel during the first stage of tempering\",\n journal = \" Acta Metallurgica\",\n volume = \"20\",\n year = \"1972\",\n page_first = \"645\",\n page_last = \"655\",\n pages = \"645--655\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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W. Hart\",\n title = \" Verifying predictions of the L1$_3$ crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration\",\n journal = \" Physical Review B\",\n volume = \"80\",\n year = \"2009\",\n page_first = \"014106\",\n page_last = \"014106\",\n pages = \"014106--014106\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Pearson\",\n title = \" Crystal Structure of Sb$_2$Tl$_7$\",\n journal = \" Canadian Journal of Chemistry\",\n volume = \"55\",\n year = \"1977\",\n page_first = \"1120\",\n page_last = \"1122\",\n pages = \"1120--1122\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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L. Hoard\",\n title = \" The Crystal Structure of Potassium Silver Cyanide\",\n journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n volume = \"84\",\n year = \"1933\",\n page_first = \"231\",\n page_last = \"255\",\n pages = \"231--255\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Schubert and S. Bhan and W. Burkhardt and R. Gohle and H. G. Meissner and M. P\\\"{o}tzschke and E. Stolz},\n title = \" Einige strukturelle Ergebnisse an metallischen Phasen (5)\",\n journal = \" Naturwissenschaften\",\n volume = \"47\",\n year = \"1960\",\n page_first = \"303\",\n page_last = \"303\",\n pages = \"303--303\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Fleischer\",\n title = \" X-Ray Structure Determination of Cubane\",\n journal = \" Journal of the American Chemical Society\",\n volume = \"86\",\n year = \"1964\",\n page_first = \"3889\",\n page_last = \"3890\",\n pages = \"3889--3890\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Brauer and E. Zintl\",\n title = \" Konstitution von Phosphiden, Arseniden, Antimoniden und Wismutiden des Lithiums, Natriums und Kaliums\",\n journal = { Zeitschrift f\\\"{u}r Physikalische Chemie},\n volume = \"37B\",\n year = \"1937\",\n page_first = \"323\",\n page_last = \"352\",\n pages = \"323--352\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Pertlik\",\n title = { Kristallchemie nat\\\"{u}rlicher Telluride I: Verfeinerung der Kristallstruktur des Sylvanits, AuAgTe$_4$},\n journal = \" Tschermaks mineralogische und petrographische Mitteilungen\",\n volume = \"33\",\n year = \"1984\",\n page_first = \"203\",\n page_last = \"212\",\n pages = \"203--212\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Petrillo and O. Moze and R. M. Ibberson\",\n title = \" High resolution neutron powder diffraction investigation of the low temperature crystal structure of molecular iodine (I$_2$)\",\n journal = \" Physica B\",\n volume = \"180-181\",\n year = \"1992\",\n page_first = \"639\",\n page_last = \"641\",\n pages = \"639--641\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Geist and R. Kloss and H. Follner\",\n title = \" Verfeinerung des $\\beta$-rhomboedrischen Bors\",\n journal = \" Acta Crystallographica B\",\n volume = \"26\",\n year = \"1970\",\n page_first = \"1800\",\n page_last = \"1802\",\n pages = \"1800--1802\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Yadav and R. P. Ram and S Bhan\",\n title = \" On the Thallium-Selenium-Tellurium System\",\n journal = { Zeitschrift f\\\"{u}r Metallkunde},\n volume = \"67\",\n year = \"1976\",\n page_first = \"173\",\n page_last = \"177\",\n pages = \"173--177\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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G. Cotter and J. A. Kohn and R. A. Potter\",\n title = \" Physical and X-Ray Study of the Disilicides of Titanium, Zirconium, and Hafnium\",\n journal = \" Journal of the American Ceramic Society\",\n volume = \"39\",\n year = \"1956\",\n page_first = \"11\",\n page_last = \"12\",\n pages = \"11--12\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Kuriyama and S. Saito and K. Iwamura\",\n title = \" Ultrasonic study on the elastic moduli of the NaTl (B32) structure\",\n journal = \" Journal of Physics and Chemistry of Solids\",\n volume = \"40\",\n year = \"1979\",\n page_first = \"457\",\n page_last = \"461\",\n pages = \"457--461\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.941127"}}}, "tags": {"pearson": "cI80", "aflow": "AB3C6_cI80_206_a_d_e", "strukturbericht": "D5_3", "mineral": "Bixbyite (Mn,Fe)2O4"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.455499999999998, -4.4555, 4.455499999999999], [-4.4555, 4.4555, -4.4555], [4.4555, -4.4555, -4.4555]], "a": 7.717152373123131, "b": 7.717152373123133, "c": 7.717152373123133, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 353.79308101549987}, "sites": [{"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.3642599999999998, 0.36426000000000003, 0.36426000000000014], "xyz": [-1.6229604299999982, -1.6229604299999996, 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A. Oberteuffer and James A. Ibers\",\n title = \" A refinement of the atomic and thermal parameters of $\\alpha$-manganese from a single crystal\",\n journal = \" Acta Crystallographica B\",\n volume = \"26\",\n year = \"1970\",\n page_first = \"1499\",\n page_last = \"1504\",\n pages = \"1499--1504\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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B. Boisen, Jr. and G. V. Gibbs and M. S. T. Bukowinski\",\n title = \" Framework silica structures generated using simulated annealing with a potential energy function based on an H$_6$Si$_2$O$_7$ molecule\",\n journal = \" Physics and Chemistry of Minerals\",\n volume = \"21\",\n year = \"1994\",\n page_first = \"269\",\n page_last = \"284\",\n pages = \"269--284\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Crain and G. J. Ackland and S. J. Clark\",\n title = \" Exotic structures of tetrahedral semiconductors\",\n journal = \" Reports on Progress in Physics\",\n volume = \"58\",\n year = \"1995\",\n page_first = \"705\",\n page_last = \"754\",\n pages = \"705--754\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Hund and R. Fricke\",\n title = \" Der Kristallbau von $\\alpha$-BiF$_3$\",\n journal = { Zeitschrift f\\\"{u}r anorganische Chemie},\n volume = \"258\",\n year = \"1949\",\n page_first = \"198\",\n page_last = \"204\",\n pages = \"198--204\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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A. Rollier and S. B. Hendricks and Louis R. Maxwell\",\n title = \" The Crystal Structure of Polonium by Electron Diffraction\",\n journal = \" Journal of Chemical Physics\",\n volume = \"4\",\n year = \"1936\",\n page_first = \"648\",\n page_last = \"652\",\n pages = \"648--652\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Adams and Michael O'Keeffe and Alexander A. Demkov and Otto F. Sankey and Yin-Min Huang\",\n title = \" Wide-band-gap Si in open fourfold-coordinated clathrate structures\",\n journal = \" Physical Review B\",\n volume = \"49\",\n year = \"1994\",\n page_first = \"8048\",\n page_last = \"8053\",\n pages = \"8048--8053\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Dollase and Werner H. Baur\",\n title = \" The superstructure of meteoritic low tridymite solved by computer simulation\",\n journal = \" American Mineralogist\",\n volume = \"61\",\n year = \"1976\",\n page_first = \"971\",\n page_last = \"978\",\n pages = \"971--978\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Lange\",\n title = \" Ein Vergleich zwischen Bi$_2$Te$_3$ und Bi$_2$Te$_2$S\",\n journal = \" Naturwissenschaften\",\n volume = \"27\",\n year = \"1939\",\n page_first = \"133\",\n page_last = \"134\",\n pages = \"133--134\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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I. Mn$_{1-t}$Co$_t$P ($0.00<=t<=0.30$).\",\n journal = \" Acta Chemica Scandinvaca A\",\n volume = \"38\",\n year = \"1984\",\n page_first = \"563\",\n page_last = \"573\",\n pages = \"563--573\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Schmidt and B. Ewald and Yu. Prots and R. Cardoso-Gil and M. Armbrster and I. Loa and L. Zhang and Ya-Xi Huang and U. Schwarz and R. Kniep\",\n title = \" Growth and Characterization of BPO$_4$ Single Crystals\",\n journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n volume = \"630\",\n year = \"2004\",\n page_first = \"655\",\n page_last = \"662\",\n pages = \"655--662\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Gregory and Paul M. O'Meara and Alexandra G. Gordon and Jason P. Hodges and Simine Short and James D. Jorgensen\",\n title = \" Structure of Lithium Nitride and Transition-Metal-Doped Derivatives, Li$_{3-x-y}$M$_x$N (M = Ni, Cu): A Powder Neutron Diffraction Study\",\n journal = \" Chemistry of Materials\",\n volume = \"14\",\n year = \"2002\",\n page_first = \"2063\",\n page_last = \"2070\",\n pages = \"2063--2070\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Cameron and Ian M. Threadgold\",\n title = \" Vulcanite, a new copper telluride from Colorado, with notes on certain associated minerals\",\n journal = \" American Mineralogist\",\n volume = \"46\",\n year = \"1961\",\n page_first = \"258\",\n page_last = \"268\",\n pages = \"258--268\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Barth\",\n title = \" Die Kristallstruktur von Perowskit und verwandten Verbidungen\",\n journal = \" Norsk Geologisk Tidsskrift\",\n volume = \"8\",\n year = \"1925\",\n page_first = \"14\",\n page_last = \"19\",\n pages = \"14--19\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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VI. \\\"{U}ber tern\\\"{a}re Chalogenide des Aluminiums, Galliums und Indiums mit Zink, Cadmium und Quecksilber},\n journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n volume = \"279\",\n year = \"1955\",\n page_first = \"241\",\n page_last = \"270\",\n pages = \"241--270\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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R. Andress and E. Alberti\",\n title = { R\\\"{o}ntgenographische Untersuchung der Legierungsreihe Aluminium-Barium},\n journal = { Zeitschrift f\\\"{u}r Metallkunde},\n volume = \"27\",\n year = \"1935\",\n page_first = \"126\",\n page_last = \"128\",\n pages = \"126--128\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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W. Barsoum and C. J. Rawn and T. El-Raghy and A. T. Procopio and W. D. Porter and H. Wang and C. R. Hubbard\",\n title = \" Thermal Properties of Ti$_4$AlN$_3$\",\n journal = \" Journal of Applied Physics\",\n volume = \"87\",\n year = \"2000\",\n page_first = \"8407\",\n page_last = \"8414\",\n pages = \"8407--8414\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Sch\\\"{o}nfeld and J. J. Huang and S. C. Moss},\n title = \" Anisotropic Mean-Square Displacements (MSD) in single Crystals of 2H- and 3R-MoS$_2$\",\n journal = \" Acta Crystallographica B\",\n volume = \"39\",\n year = \"1983\",\n page_first = \"404\",\n page_last = \"407\",\n pages = \"404--407\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Schefer and P. Fischer and W. H\\\"{a}lg and F. Stucki and L. Schlapbach and J. J. Didisheim and K. Yvon and A. F. Andresen},\n title = \" New structure results for hydrides and deuterides of the hydrogen storage material Mg$_2$Ni\",\n journal = \" Journal of the Less Common Metals\",\n volume = \"74\",\n year = \"1980\",\n page_first = \"65\",\n page_last = \"73\",\n pages = \"65--73\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Davey\",\n title = \" The Lattice Parameter and Density of Pure Tungsten\",\n journal = \" Physical Review\",\n volume = \"26\",\n year = \"1925\",\n page_first = \"736\",\n page_last = \"738\",\n pages = \"736--738\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Consid\\'{e}rations cristallochimiques sur les t\\'{e}traborures\",\n journal = \" Journal of Solid State Chemistry\",\n volume = \"8\",\n year = \"1973\",\n page_first = \"68\",\n page_last = \"85\",\n pages = \"68--85\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.580333"}}}, "tags": {"pearson": "oP20", "aflow": "A4B_oP20_62_2cd_c", "strukturbericht": "None", "mineral": "Magnesium tetraboride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.07925, 0.0, 2.49782022771092e-16], [-2.49782022771092e-16, 4.07925, 2.49782022771092e-16], [0.0, 0.0, 4.07925]], "a": 4.07925, "b": 4.07925, "c": 4.07925, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 67.87986448457812}, "sites": [{"species": [{"element": "Cs", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cs"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [2.039625, 2.039625, 2.0396250000000005], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n author = \"V. Ganesan and K. S. Girirajan\",\n title = \" Lattice parameter and thermal expansion of CsCl and CsBr by x-ray powder diffraction. I. Thermal expansion of CsCl from room temperature to 90$^{\\circ}$ K\",\n journal = \" Paramana -- Journal of Physics\",\n volume = \"27\",\n year = \"1986\",\n page_first = \"469\",\n page_last = \"474\",\n pages = \"469--474\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Vo\\v{c}adlo and K. S. Knight and G. D. Price and I. G. Wood\",\n title = \" Thermal expansion and crystal structure of FeSi between 4 and 1173 K determined by time-of-flight neutron powder diffraction\",\n journal = \" Physics and Chemistry of Minerals\",\n volume = \"29\",\n year = \"2002\",\n page_first = \"132\",\n page_last = \"139\",\n pages = \"132--139\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Levin and Dirk C. Meyer and Peter Paufler and Werner Kochmann\",\n title = \" Microstructure of a Damascene sabre after annealing\",\n journal = \" International Journal of Materials Research\",\n volume = \"97\",\n year = \"2006\",\n page_first = \"1172\",\n page_last = \"1182\",\n pages = \"1172--1182\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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G. Humble\",\n title = \" Establishment of an ordered phase of composition Au$_5$Mn$_2$ in the gold-manganese system\",\n journal = \" Acta Crystallographica\",\n volume = \"17\",\n year = \"1964\",\n page_first = \"1485\",\n page_last = \"1486\",\n pages = \"1485--1486\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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H. Bragg and W. L. Bragg\",\n title = \" The Structure of Diamond\",\n journal = \" Proceedings of the Royal Society of London, Series A\",\n volume = \"89\",\n year = \"1913\",\n page_first = \"277\",\n page_last = \"291\",\n pages = \"277--291\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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A. Owen and Y. H. Liu\",\n title = \" The Thermal Expansion of the Gold-Copper Alloy AuCu$_3$\",\n journal = \" Philosophical Magazine\",\n volume = \"38\",\n year = \"1947\",\n page_first = \"354\",\n page_last = \"360\",\n pages = \"354--360\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Hull and D. A. Keen\",\n title = \" High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ~10 GPa\",\n journal = \" Physical Review B\",\n volume = \"50\",\n year = \"1994\",\n page_first = \"5868\",\n page_last = \"5885\",\n pages = \"5868--5885\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Parise\",\n title = \" Structure of Hazelwoodite (Ni$_3$S$_2$\",\n journal = \" Acta Crystallographica B\",\n volume = \"36\",\n year = \"1980\",\n page_first = \"1179\",\n page_last = \"1180\",\n pages = \"1179--1180\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Nowotny\",\n title = \" Die Kristallstruktur von Cu$_2$Te\",\n journal = { Zeitschrift f\\\"{u}r Metallkunde},\n volume = \"37\",\n year = \"1946\",\n page_first = \"40\",\n page_last = \"42\",\n pages = \"40--42\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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III. Mitteilung. \\\"{U}ber die Kristallstruktur des Rheniumtrioxyds},\n journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n volume = \"207\",\n year = \"1932\",\n page_first = \"121\",\n page_last = \"128\",\n pages = \"121--128\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Chang\",\n title = \" Atomic displacements and crystallographic mechanisms in diffusionless transformation of gold-cadium single crystals containing 47.5 atomic per cent cadmium\",\n journal = \" Acta Crystallographica\",\n volume = \"4\",\n year = \"1951\",\n page_first = \"320\",\n page_last = \"324\",\n pages = \"320--324\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Jeitschko\",\n title = \" Refinement of the crystal structure of TiSi$_2$ and some comments on bonding in TiSi$_2$ and related compounds\",\n journal = \" Acta Crystallographica B\",\n volume = \"33\",\n year = \"1977\",\n page_first = \"2347\",\n page_last = \"2348\",\n pages = \"2347--2348\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Keat and Philip A. Vaughan\",\n title = \" The crystal structure of keatite, a new form of silica\",\n journal = { Zeitschrift f\\\"{u}r Kristallographie},\n volume = \"112\",\n year = \"1959\",\n page_first = \"409\",\n page_last = \"413\",\n pages = \"409--413\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Jeitschko and H. Nowotny and F. Benesovsky\",\n title = { Kohlenstoffhaltige tern\\\"{a}re Verbindungen (H-Phase)},\n journal = { Monatshefte f\\\"{u}r Chemie und verwandte Teile anderer Wissenschaften},\n volume = \"94\",\n year = \"1963\",\n page_first = \"672\",\n page_last = \"676\",\n pages = \"672--676\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Trojer\",\n title = \" Refinement of the Structure of Sulvanite\",\n journal = \" American Mineralogist\",\n volume = \"51\",\n year = \"1966\",\n page_first = \"890\",\n page_last = \"894\",\n pages = \"890--894\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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N{\\o}rlund Christensen and B. Lebech\",\n title = \" The structure of $\\beta$-Vanadium Nitride\",\n journal = \" Acta Crystallographica B\",\n volume = \"35\",\n year = \"1979\",\n page_first = \"2677\",\n page_last = \"2678\",\n pages = \"2677--2678\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Wenski and A. Mewis\",\n title = \" Trigonal-planar koordiniertes Platin: Darstellung und Struktur von SrPtAs (Sb), BaPtP (As, Sb), SrPt$_x$P$_{2-x}$, SrPt$_x$As$_{0.90}$ und BaPt$_x$As$_{0.90}$\",\n journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n volume = \"535\",\n year = \"1986\",\n page_first = \"110\",\n page_last = \"122\",\n pages = \"110--122\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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L. Mills and A. F. Schuch\",\n title = \" Crystal Structure of Gamma Nitrogen\",\n journal = \" Physical Review Letters\",\n volume = \"23\",\n year = \"1969\",\n page_first = \"1154\",\n page_last = \"1156\",\n pages = \"1154--1156\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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L. Boyer and Efthimios Kaxiras and J. L. Feldman and J. Q. Broughton and M. J. Mehl\",\n title = \" New low-energy crystal structure for silicon\",\n journal = \" Physical Review Letters\",\n volume = \"67\",\n year = \"1991\",\n page_first = \"715\",\n page_last = \"718\",\n pages = \"715--718\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Schiferl and C. S. Barrett\",\n title = \" The crystal structure of arsenic at 4.2, 78 and 299 K\",\n journal = \" Journal of Applied Crystallography\",\n volume = \"2\",\n year = \"1969\",\n page_first = \"30\",\n page_last = \"36\",\n pages = \"30--36\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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A. Yurko and J. W. Barton and J. Gordon Parr\",\n title = \" The crystal structure of Ti$_2$Ni\",\n journal = \" Acta Crystallographica\",\n volume = \"12\",\n year = \"1959\",\n page_first = \"909\",\n page_last = \"911\",\n pages = \"909--911\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", + "remarks": [ + "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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Petrillo and O. Moze and R. M. Ibberson\",\n title = \" High resolution neutron powder diffraction investigation of the low temperature crystal structure of molecular iodine (I$_2$)\",\n journal = \" Physica B\",\n volume = \"180-181\",\n year = \"1992\",\n page_first = \"639\",\n page_last = \"641\",\n pages = \"639--641\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", + "remarks": [ + "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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author = \"Gary B. Adams and Michael O'Keeffe and Alexander A. Demkov and Otto F. Sankey and Yin-Min Huang\",\n title = \" Wide-band-gap Si in open fourfold-coordinated clathrate structures\",\n journal = \" Physical Review B\",\n volume = \"49\",\n year = \"1994\",\n page_first = \"8048\",\n page_last = \"8053\",\n pages = \"8048--8053\"\n}\n\n\n@article{Mehl2017,\n doi = {10.1016/j.commatsci.2017.01.017},\n url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n year = {2017},\n month = {aug},\n publisher = {Elsevier {BV}},\n volume = {136},\n pages = {S1--S828},\n author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n journal = {Computational Materials Science}\n}\n\n", + "remarks": [ + "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. 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