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{
"id": "mp-643446",
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"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.481339 3.481339 6.610371\n3.481339 -3.481339 6.610371\n3.481339 3.481339 -6.610371\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.302368 0.302368 0.000000 Ca\n0.697632 0.697632 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.035780 0.600907 0.759438 H\n0.841469 0.276341 0.240562 H\n0.276341 0.035780 0.434872 H\n0.600907 0.841469 0.565128 H\n0.964220 0.399093 0.240562 H\n0.158531 0.723659 0.759438 H\n0.723659 0.964220 0.565128 H\n0.399093 0.158531 0.434872 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.654441 0.252691 0.274977 O\n0.977714 0.379464 0.725023 O\n0.379464 0.654441 0.401750 O\n0.252691 0.977714 0.598250 O\n0.345559 0.747309 0.725023 O\n0.022286 0.620536 0.274977 O\n0.620536 0.345559 0.598250 O\n0.747309 0.022286 0.401750 O\n0.043796 0.724979 0.768776 O\n0.956204 0.275021 0.231224 O\n0.275021 0.043796 0.318817 O\n0.724979 0.956204 0.681183 O\n0.134219 0.134219 0.000000 F\n0.865781 0.865781 0.000000 F\n",
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{
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"structure_string": "Sm10 Si6\n1.0\n4.327346 -7.495184 0.000000\n4.327346 7.495184 0.000000\n0.000000 0.000000 6.566579\nSm Si\n10 6\ndirect\n0.666667 0.333333 0.500000 Sm\n0.333333 0.666667 0.500000 Sm\n0.333333 0.666667 0.000000 Sm\n0.666667 0.333333 0.000000 Sm\n0.752727 0.752727 0.250000 Sm\n0.247273 0.000000 0.250000 Sm\n0.000000 0.247273 0.250000 Sm\n0.247273 0.247273 0.750000 Sm\n0.752727 0.000000 0.750000 Sm\n0.000000 0.752727 0.750000 Sm\n0.390912 0.390912 0.250000 Si\n0.609088 0.000000 0.250000 Si\n0.000000 0.609088 0.250000 Si\n0.609088 0.609088 0.750000 Si\n0.390912 0.000000 0.750000 Si\n0.000000 0.390912 0.750000 Si\n",
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"volume": 425.96418898256456,
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"formula_full": "Sm10 Si6",
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{
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"created_at": "2022-09-04T14:43:06.026405Z",
"structure_string": "Te16 Br8\n1.0\n4.049091 0.000000 0.000000\n0.000000 13.394100 0.000000\n0.000000 0.000000 16.702413\nTe Br\n16 8\ndirect\n0.750000 0.052791 0.724957 Te\n0.250000 0.947209 0.275043 Te\n0.250000 0.552791 0.775043 Te\n0.750000 0.447209 0.224957 Te\n0.250000 0.197706 0.689329 Te\n0.750000 0.802294 0.310671 Te\n0.750000 0.697706 0.810671 Te\n0.250000 0.302294 0.189329 Te\n0.750000 0.418632 0.403244 Te\n0.250000 0.581368 0.596756 Te\n0.250000 0.918632 0.096756 Te\n0.750000 0.081368 0.903244 Te\n0.250000 0.266285 0.418157 Te\n0.750000 0.733715 0.581843 Te\n0.750000 0.766285 0.081843 Te\n0.250000 0.233715 0.918157 Te\n0.750000 0.144100 0.156270 Br\n0.250000 0.855900 0.843730 Br\n0.250000 0.644100 0.343730 Br\n0.750000 0.355900 0.656270 Br\n0.750000 0.111471 0.439185 Br\n0.250000 0.888529 0.560815 Br\n0.250000 0.611471 0.060815 Br\n0.750000 0.388529 0.939185 Br\n",
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"formula_full": "Te16 Br8",
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{
"id": "mp-669556",
"created_at": "2022-09-04T14:43:05.893335Z",
"structure_string": "Pu10 Pt6\n1.0\n4.259989 -7.378518 0.000000\n4.259989 7.378518 0.000000\n0.000000 0.000000 6.022311\nPu Pt\n10 6\ndirect\n0.255258 0.255258 0.750000 Pu\n0.744742 0.000000 0.750000 Pu\n0.000000 0.255258 0.250000 Pu\n0.333333 0.666667 0.000000 Pu\n0.000000 0.744742 0.750000 Pu\n0.666667 0.333333 0.000000 Pu\n0.255258 0.000000 0.250000 Pu\n0.744742 0.744742 0.250000 Pu\n0.333333 0.666667 0.500000 Pu\n0.666667 0.333333 0.500000 Pu\n0.000000 0.391381 0.750000 Pt\n0.391381 0.000000 0.750000 Pt\n0.000000 0.608619 0.250000 Pt\n0.608619 0.608619 0.750000 Pt\n0.391381 0.391381 0.250000 Pt\n0.608619 0.000000 0.250000 Pt\n",
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{
"id": "mp-542930",
"created_at": "2022-09-04T14:43:05.729469Z",
"structure_string": "Eu4 Ga18 Ir6\n1.0\n3.836127 -6.577391 0.000000\n3.836127 6.577391 0.000000\n0.000000 0.000000 9.778392\nEu Ga Ir\n4 18 6\ndirect\n0.002816 0.330555 0.750000 Eu\n0.997184 0.669445 0.250000 Eu\n0.330555 0.002816 0.750000 Eu\n0.669445 0.997184 0.250000 Eu\n0.665651 0.665651 0.442073 Ga\n0.334349 0.334349 0.942073 Ga\n0.665651 0.665651 0.057927 Ga\n0.334349 0.334349 0.557927 Ga\n0.001894 0.334783 0.425514 Ga\n0.998106 0.665217 0.925514 Ga\n0.334783 0.001894 0.074486 Ga\n0.665217 0.998106 0.574486 Ga\n0.998106 0.665217 0.574486 Ga\n0.001894 0.334783 0.074486 Ga\n0.665217 0.998106 0.925514 Ga\n0.334783 0.001894 0.425514 Ga\n0.129611 0.129611 0.250000 Ga\n0.870389 0.870389 0.750000 Ga\n0.663316 0.455853 0.750000 Ga\n0.336684 0.544147 0.250000 Ga\n0.455853 0.663316 0.750000 Ga\n0.544147 0.336684 0.250000 Ga\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.670400 0.329600 0.500000 Ir\n0.329600 0.670400 0.000000 Ir\n0.329600 0.670400 0.500000 Ir\n0.670400 0.329600 0.000000 Ir\n",
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{
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"structure_string": "Ho4 In2 Ge4\n1.0\n7.402572 0.000000 0.000000\n0.000000 7.402572 0.000000\n0.000000 0.000000 4.169978\nHo In Ge\n4 2 4\ndirect\n0.322481 0.822481 0.500000 Ho\n0.822481 0.677519 0.500000 Ho\n0.177519 0.322481 0.500000 Ho\n0.677519 0.177519 0.500000 Ho\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.122354 0.622354 0.000000 Ge\n0.622354 0.877646 0.000000 Ge\n0.377646 0.122354 0.000000 Ge\n0.877646 0.377646 0.000000 Ge\n",
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{
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{
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"structure_string": "H4 S8 N4 Cl8 O16\n1.0\n10.209343 0.000000 0.000000\n0.000000 7.897775 0.000000\n0.000000 3.214840 8.990627\nH S N Cl O\n4 8 4 8 16\ndirect\n0.732618 0.869415 0.342539 H\n0.232618 0.130585 0.157461 H\n0.267382 0.130585 0.657461 H\n0.767382 0.869415 0.842539 H\n0.698299 0.079123 0.107258 S\n0.198299 0.920877 0.392742 S\n0.301701 0.920877 0.892742 S\n0.801701 0.079123 0.607258 S\n0.770307 0.690386 0.198986 S\n0.270307 0.309614 0.301014 S\n0.229693 0.309614 0.801014 S\n0.729693 0.690386 0.698986 S\n0.740337 0.880660 0.231959 N\n0.240337 0.119340 0.268041 N\n0.259663 0.119340 0.768041 N\n0.759663 0.880660 0.731959 N\n0.872354 0.211453 0.066407 Cl\n0.372354 0.788547 0.433593 Cl\n0.127646 0.788547 0.933593 Cl\n0.627646 0.211453 0.566407 Cl\n0.589996 0.597727 0.175075 Cl\n0.089996 0.402273 0.324925 Cl\n0.410004 0.402273 0.824925 Cl\n0.910004 0.597727 0.675075 Cl\n0.616410 0.166085 0.183368 O\n0.116410 0.833915 0.316632 O\n0.383590 0.833915 0.816632 O\n0.883590 0.166085 0.683368 O\n0.659279 0.050380 0.972852 O\n0.159279 0.949620 0.527148 O\n0.340721 0.949620 0.027148 O\n0.840721 0.050380 0.472852 O\n0.825465 0.570089 0.333295 O\n0.325465 0.429911 0.166705 O\n0.174535 0.429911 0.666705 O\n0.674535 0.570089 0.833295 O\n0.836163 0.732097 0.058523 O\n0.336163 0.267903 0.441477 O\n0.163837 0.267903 0.941477 O\n0.663837 0.732097 0.558523 O\n",
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{
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{
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"structure_string": "K4 Cu4 O4\n1.0\n-4.693324 4.693324 2.778923\n4.693324 -4.693324 2.778923\n4.693324 4.693324 -2.778923\nK Cu O\n4 4 4\ndirect\n0.748353 0.937057 0.188704 K\n0.748353 0.559649 0.811296 K\n0.062943 0.251647 0.811296 K\n0.440351 0.251647 0.188704 K\n0.389088 0.610912 0.500000 Cu\n0.110912 0.889088 0.500000 Cu\n0.389088 0.889088 0.778177 Cu\n0.110912 0.610912 0.221823 Cu\n0.238867 0.015498 0.776631 O\n0.238867 0.462236 0.223369 O\n0.984502 0.761133 0.223369 O\n0.537764 0.761133 0.776631 O\n",
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{
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"created_at": "2022-09-04T14:43:05.618707Z",
"structure_string": "K3 Cr11 S18\n1.0\n1.760054 10.736240 0.000000\n-1.760054 10.736240 0.000000\n0.000000 2.848897 16.223553\nK Cr S\n3 11 18\ndirect\n0.196726 0.196726 0.911338 K\n0.803274 0.803274 0.088662 K\n0.500000 0.500000 0.500000 K\n0.154067 0.154067 0.278343 Cr\n0.845933 0.845933 0.721657 Cr\n0.708190 0.708190 0.429745 Cr\n0.411392 0.411392 0.867797 Cr\n0.532450 0.532450 0.743208 Cr\n0.467550 0.467550 0.256792 Cr\n0.291810 0.291810 0.570255 Cr\n0.588608 0.588608 0.132203 Cr\n0.167563 0.167563 0.679568 Cr\n0.832437 0.832437 0.320432 Cr\n0.000000 0.000000 0.000000 Cr\n0.367086 0.367086 0.226797 S\n0.579475 0.579475 0.991623 S\n0.167662 0.167662 0.126152 S\n0.273185 0.273185 0.718580 S\n0.708341 0.708341 0.575968 S\n0.424500 0.424500 0.718815 S\n0.632914 0.632914 0.773203 S\n0.064021 0.064021 0.648014 S\n0.832338 0.832338 0.873848 S\n0.866538 0.866538 0.573969 S\n0.935979 0.935979 0.351986 S\n0.575500 0.575500 0.281185 S\n0.133462 0.133462 0.426031 S\n0.420525 0.420525 0.008377 S\n0.006045 0.006045 0.147642 S\n0.726815 0.726815 0.281420 S\n0.993955 0.993955 0.852358 S\n0.291659 0.291659 0.424032 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Cr",
"S"
],
"chemical_system": "Cr-K-S",
"density": 3.4298361425195925,
"density_atomic": 0.0521910226856484,
"volume": 613.1322659212698,
"volume_molar": 11.538652530861368,
"formula_full": "K3 Cr11 S18",
"formula_reduced": "K3Cr11S18",
"formula_anonymous": "A3B11C18",
"energy": -219.10631953,
"energy_per_atom": -6.8470724853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.05231953,
"band_gap": 0.2216000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.9998202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.910000Z",
"spacegroup": 12
},
{
"id": "mp-645425",
"created_at": "2022-09-04T14:43:06.064703Z",
"structure_string": "Pr14 C6 I20\n1.0\n9.792036 0.000000 0.000000\n4.783928 10.832647 0.000000\n4.473713 0.861635 13.312769\nPr C I\n14 6 20\ndirect\n0.623738 0.070667 0.359794 Pr\n0.867407 0.722397 0.413276 Pr\n0.951197 0.579627 0.166355 Pr\n0.048373 0.883932 0.177064 Pr\n0.254654 0.048387 0.919898 Pr\n0.745346 0.951613 0.080102 Pr\n0.048803 0.420373 0.833645 Pr\n0.542321 0.792500 0.308359 Pr\n0.165249 0.759033 0.900095 Pr\n0.132593 0.277603 0.586724 Pr\n0.951627 0.116068 0.822936 Pr\n0.834751 0.240967 0.099905 Pr\n0.376262 0.929333 0.640206 Pr\n0.457679 0.207500 0.691641 Pr\n0.167829 0.225328 0.769699 C\n0.243550 0.112399 0.724640 C\n0.960829 0.056556 0.022423 C\n0.756450 0.887601 0.275360 C\n0.039171 0.943444 0.977577 C\n0.832171 0.774672 0.230301 C\n0.069284 0.868244 0.696013 I\n0.603069 0.078769 0.877267 I\n0.503612 0.220335 0.169538 I\n0.281490 0.606813 0.091036 I\n0.958959 0.565428 0.637622 I\n0.396931 0.921231 0.122733 I\n0.496388 0.779665 0.830462 I\n0.930716 0.131756 0.303987 I\n0.566485 0.655287 0.520718 I\n0.145740 0.303948 0.041668 I\n0.041041 0.434572 0.362378 I\n0.433515 0.344713 0.479282 I\n0.714907 0.953043 0.569348 I\n0.285093 0.046957 0.430652 I\n0.644739 0.524296 0.224818 I\n0.718510 0.393187 0.908964 I\n0.813251 0.247629 0.625569 I\n0.355261 0.475704 0.775182 I\n0.854260 0.696052 0.958332 I\n0.186749 0.752371 0.374431 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"C",
"I"
],
"chemical_system": "C-I-Pr",
"density": 5.389019625907766,
"density_atomic": 0.02832591857468793,
"volume": 1412.1342576951429,
"volume_molar": 21.26017817964566,
"formula_full": "Pr14 C6 I20",
"formula_reduced": "Pr7C3I10",
"formula_anonymous": "A3B7C10",
"energy": -207.24740794,
"energy_per_atom": -5.1811851985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.66740794,
"band_gap": 0.0121999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.661000Z",
"spacegroup": 2
}
]
}