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{
"id": "mp-1028326",
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"structure_string": "Cs1 Mg14 V1\n1.0\n6.459758 -0.040807 0.000000\n-3.265218 5.655523 0.000000\n0.000000 0.000000 10.740899\nCs Mg V\n1 14 1\ndirect\n0.157839 0.828919 0.125000 Cs\n0.163977 0.331988 0.625000 Mg\n0.168346 0.834172 0.625000 Mg\n0.661604 0.332812 0.125000 Mg\n0.667138 0.329609 0.625000 Mg\n0.661604 0.828790 0.125000 Mg\n0.667138 0.837528 0.625000 Mg\n0.336554 0.179820 0.389070 Mg\n0.336554 0.179820 0.860930 Mg\n0.336554 0.656735 0.389070 Mg\n0.336554 0.656735 0.860930 Mg\n0.839392 0.169696 0.364910 Mg\n0.839392 0.169696 0.885090 Mg\n0.822108 0.661055 0.397595 Mg\n0.822108 0.661055 0.852406 Mg\n0.183137 0.341568 0.125000 V\n",
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{
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{
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"structure_string": "Fe6 O8 F4\n1.0\n5.612110 0.000000 0.000000\n1.858907 5.303431 0.000000\n2.455908 1.727217 6.769445\nFe O F\n6 8 4\ndirect\n0.306903 0.321009 0.156516 Fe\n0.655483 0.665199 0.331973 Fe\n0.346082 0.357715 0.684069 Fe\n0.668958 0.687811 0.829783 Fe\n0.997567 0.005207 0.504344 Fe\n0.021281 0.969795 0.996575 Fe\n0.348079 0.966704 0.334373 O\n0.034929 0.655084 0.667148 O\n0.768855 0.761984 0.046041 O\n0.228603 0.216140 0.962363 O\n0.572687 0.583685 0.619675 O\n0.648221 0.048724 0.663995 O\n0.957108 0.355830 0.337938 O\n0.316335 0.675064 0.996907 O\n0.108516 0.113559 0.699505 F\n0.424322 0.428216 0.371038 F\n0.893006 0.899206 0.298306 F\n0.703066 0.289069 0.999450 F\n",
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{
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"structure_string": "Tm6 Co18 P12\n1.0\n3.655307 0.000000 0.000000\n0.000000 10.454534 0.000000\n0.000000 0.000000 12.084801\nTm Co P\n6 18 12\ndirect\n0.000000 0.500000 0.523056 Tm\n0.500000 0.000000 0.476944 Tm\n0.500000 0.817268 0.205788 Tm\n0.500000 0.182732 0.205788 Tm\n0.000000 0.682732 0.794212 Tm\n0.000000 0.317268 0.794212 Tm\n0.500000 0.500000 0.159645 Co\n0.000000 0.000000 0.840355 Co\n0.500000 0.500000 0.702764 Co\n0.000000 0.000000 0.297236 Co\n0.000000 0.500000 0.985532 Co\n0.500000 0.000000 0.014468 Co\n0.500000 0.333600 0.994110 Co\n0.500000 0.666400 0.994110 Co\n0.000000 0.166400 0.005890 Co\n0.000000 0.833600 0.005890 Co\n0.500000 0.297322 0.430998 Co\n0.500000 0.702678 0.430998 Co\n0.000000 0.202678 0.569002 Co\n0.000000 0.797322 0.569002 Co\n0.500000 0.878821 0.709055 Co\n0.500000 0.121179 0.709055 Co\n0.000000 0.621179 0.290945 Co\n0.000000 0.378821 0.290945 Co\n0.500000 0.500000 0.881717 P\n0.000000 0.000000 0.118283 P\n0.500000 0.500000 0.345517 P\n0.000000 0.000000 0.654483 P\n0.500000 0.311991 0.616819 P\n0.500000 0.688009 0.616819 P\n0.000000 0.188009 0.383181 P\n0.000000 0.811991 0.383181 P\n0.500000 0.847543 0.892413 P\n0.500000 0.152457 0.892413 P\n0.000000 0.652457 0.107587 P\n0.000000 0.347543 0.107587 P\n",
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{
"id": "mp-1041017",
"created_at": "2022-09-04T14:45:56.935518Z",
"structure_string": "Mn8 Zn4 P8 O36\n1.0\n6.315749 0.000000 0.000000\n0.000000 7.330365 0.000000\n0.000000 0.000000 14.516960\nMn Zn P O\n8 4 8 36\ndirect\n0.250000 0.852802 0.882647 Mn\n0.750000 0.147198 0.117353 Mn\n0.750000 0.352802 0.617353 Mn\n0.250000 0.647198 0.382647 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.414937 0.774749 Zn\n0.250000 0.085063 0.274749 Zn\n0.750000 0.914937 0.725251 Zn\n0.750000 0.585063 0.225251 Zn\n0.750000 0.867294 0.929695 P\n0.250000 0.132706 0.070305 P\n0.250000 0.367294 0.570305 P\n0.750000 0.632706 0.429695 P\n0.250000 0.884567 0.703129 P\n0.250000 0.615433 0.203129 P\n0.750000 0.384567 0.796871 P\n0.750000 0.115433 0.296871 P\n0.540883 0.110466 0.353690 O\n0.040883 0.889534 0.646310 O\n0.459117 0.610466 0.146310 O\n0.959117 0.389534 0.853690 O\n0.459117 0.889534 0.646310 O\n0.959117 0.110466 0.353690 O\n0.540883 0.389534 0.853690 O\n0.040883 0.610466 0.146310 O\n0.750000 0.823952 0.477228 O\n0.250000 0.176048 0.522772 O\n0.250000 0.323952 0.022772 O\n0.750000 0.676048 0.977228 O\n0.250000 0.634008 0.951686 O\n0.750000 0.365992 0.048314 O\n0.750000 0.134008 0.548314 O\n0.250000 0.865992 0.451686 O\n0.250000 0.705867 0.765454 O\n0.750000 0.294133 0.234546 O\n0.750000 0.205867 0.734546 O\n0.250000 0.794133 0.265454 O\n0.935984 0.621703 0.360752 O\n0.435984 0.378297 0.639248 O\n0.064016 0.121703 0.139248 O\n0.564016 0.878297 0.860752 O\n0.064016 0.378297 0.639248 O\n0.564016 0.621703 0.360752 O\n0.935984 0.878297 0.860752 O\n0.435984 0.121703 0.139248 O\n0.250000 0.984941 0.997834 O\n0.750000 0.539171 0.723236 O\n0.750000 0.960829 0.223236 O\n0.250000 0.039171 0.776764 O\n0.250000 0.515059 0.497834 O\n0.750000 0.484941 0.502166 O\n0.750000 0.015059 0.002166 O\n0.250000 0.460829 0.276764 O\n",
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{
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"structure_string": "Mn2 Cd2 Te4\n1.0\n-3.158301 3.158301 5.971337\n3.158301 -3.158301 5.971337\n3.158301 3.158301 -5.971337\nMn Cd Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.682339 0.625000 0.557339 Te\n0.067661 0.125000 0.442661 Te\n0.875000 0.317661 0.942661 Te\n0.375000 0.932339 0.057339 Te\n",
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{
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{
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{
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"id": "mp-975333",
"created_at": "2022-09-04T14:45:56.988270Z",
"structure_string": "Li1 Ca1 O3\n1.0\n3.779710 0.000000 0.000000\n0.000000 3.779710 0.000000\n0.000000 0.000000 3.779710\nLi Ca O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ca",
"O"
],
"chemical_system": "Ca-Li-O",
"density": 2.921970902133616,
"density_atomic": 0.09259649871472639,
"volume": 53.99772204566962,
"volume_molar": 6.503637657567552,
"formula_full": "Li1 Ca1 O3",
"formula_reduced": "LiCaO3",
"formula_anonymous": "ABC3",
"energy": -27.00624411,
"energy_per_atom": -5.401248822,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.94524411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.331000Z",
"spacegroup": 221
}
]
}