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{
"id": "mp-1113585",
"created_at": "2022-09-04T14:44:03.594559Z",
"structure_string": "Cs2 La1 Ag1 Cl6\n1.0\n0.000000 5.552262 5.552262\n5.552262 0.000000 5.552262\n5.552262 5.552262 0.000000\nCs La Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ag\n0.749991 0.250009 0.250009 Cl\n0.250009 0.250009 0.749991 Cl\n0.250009 0.749991 0.749991 Cl\n0.250009 0.749991 0.250009 Cl\n0.749991 0.250009 0.749991 Cl\n0.749991 0.749991 0.250009 Cl\n",
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{
"id": "mp-1099683",
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"structure_string": "Na4 Cr4 O10\n1.0\n-2.689580 2.785625 7.055628\n2.689580 -2.785625 7.055628\n2.689580 2.785625 -7.055628\nNa Cr O\n4 4 10\ndirect\n0.926131 0.393670 0.530597 Na\n0.073869 0.604465 0.467538 Na\n0.363073 0.893670 0.467538 Na\n0.636927 0.104465 0.530597 Na\n0.000000 0.010838 0.010838 Cr\n0.500000 0.510838 0.010838 Cr\n0.672209 0.703687 0.875895 Cr\n0.327791 0.203687 0.031478 Cr\n0.269914 0.278203 0.514671 O\n0.730086 0.244756 0.008289 O\n0.263532 0.778203 0.008289 O\n0.736468 0.744756 0.514671 O\n0.924113 0.887157 0.100280 O\n0.075887 0.176166 0.963044 O\n0.286877 0.387157 0.963044 O\n0.713123 0.676166 0.100280 O\n0.616804 0.365057 0.481861 O\n0.383196 0.865057 0.748253 O\n",
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"density": 3.611978126858374,
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"formula_full": "Na4 Cr4 O10",
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"updated_at": "2021-11-28T01:36:24.396000Z",
"spacegroup": 46
},
{
"id": "mp-1209038",
"created_at": "2022-09-04T14:44:04.010874Z",
"structure_string": "Sm12 Co4 Sn2\n1.0\n-4.782164 4.955847 5.119475\n4.782164 -4.955847 5.119475\n4.782164 4.955847 -5.119475\nSm Co Sn\n12 4 2\ndirect\n0.185915 0.288714 0.474628 Sm\n0.814085 0.711286 0.525372 Sm\n0.185915 0.711286 0.897201 Sm\n0.814085 0.288714 0.102799 Sm\n0.438273 0.229988 0.208285 Sm\n0.561727 0.770012 0.791715 Sm\n0.021704 0.229988 0.791715 Sm\n0.978296 0.770012 0.208285 Sm\n0.317543 0.626074 0.308531 Sm\n0.682457 0.373926 0.691469 Sm\n0.317543 0.009012 0.691469 Sm\n0.682457 0.990988 0.308531 Sm\n0.107987 0.607987 0.500000 Co\n0.892013 0.392013 0.500000 Co\n0.372275 0.000000 0.372275 Co\n0.627725 0.000000 0.627725 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Co-Sm-Sn",
"density": 7.792458871891804,
"density_atomic": 0.037088966471278115,
"volume": 485.3195360388188,
"volume_molar": 16.23701422002033,
"formula_full": "Sm12 Co4 Sn2",
"formula_reduced": "Sm6Co2Sn",
"formula_anonymous": "AB2C6",
"energy": -97.76454642,
"energy_per_atom": -5.43136369,
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"updated_at": "2021-11-28T01:36:24.467000Z",
"spacegroup": 71
},
{
"id": "mp-907952",
"created_at": "2022-09-04T14:44:14.363918Z",
"structure_string": "U2 Co2 Si2\n1.0\n1.990816 -3.574374 0.000000\n1.990816 3.574374 0.000000\n0.000000 0.000000 7.027654\nU Co Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.652936 0.347064 0.250000 Co\n0.347064 0.652936 0.750000 Co\n0.673594 0.326406 0.750000 Si\n0.326406 0.673594 0.250000 Si\n",
"nsites": 6,
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"chemical_system": "Co-Si-U",
"density": 10.793308284046066,
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"formula_full": "U2 Co2 Si2",
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"formula_anonymous": "ABC",
"energy": -49.92499399,
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"updated_at": "2021-11-28T01:36:33.246000Z",
"spacegroup": 63
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{
"id": "mp-5637",
"created_at": "2022-09-04T14:44:03.365160Z",
"structure_string": "Sr4 Zn4 O8\n1.0\n3.374811 0.000000 0.000000\n0.000000 5.917864 0.000000\n0.000000 0.000000 11.457474\nSr Zn O\n4 4 8\ndirect\n0.250000 0.815693 0.867618 Sr\n0.750000 0.184307 0.132382 Sr\n0.250000 0.315693 0.632382 Sr\n0.750000 0.684307 0.367618 Sr\n0.750000 0.299770 0.870433 Zn\n0.750000 0.799770 0.629567 Zn\n0.250000 0.700230 0.129567 Zn\n0.250000 0.200230 0.370433 Zn\n0.250000 0.735802 0.539890 O\n0.750000 0.264198 0.460110 O\n0.250000 0.235802 0.960110 O\n0.750000 0.764198 0.039890 O\n0.250000 0.944836 0.259540 O\n0.750000 0.555164 0.759540 O\n0.250000 0.444836 0.240460 O\n0.750000 0.055164 0.740460 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "O-Sr-Zn",
"density": 5.370846708193434,
"density_atomic": 0.0699224546544917,
"volume": 228.82491867685292,
"volume_molar": 8.612599185422258,
"formula_full": "Sr4 Zn4 O8",
"formula_reduced": "SrZnO2",
"formula_anonymous": "ABC2",
"energy": -90.3488871,
"energy_per_atom": -5.64680544375,
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"updated_at": "2021-11-28T01:36:19.405000Z",
"spacegroup": 62
},
{
"id": "mp-2597",
"created_at": "2022-09-04T14:44:03.384717Z",
"structure_string": "In1 Te1\n1.0\n0.000000 3.142123 3.142123\n3.142123 0.000000 3.142123\n3.142123 3.142123 0.000000\nIn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Te\n",
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"density": 6.488053472608879,
"density_atomic": 0.03223520636583085,
"volume": 62.04396451824765,
"volume_molar": 18.681874381866646,
"formula_full": "In1 Te1",
"formula_reduced": "InTe",
"formula_anonymous": "AB",
"energy": -6.89468679,
"energy_per_atom": -3.447343395,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:26.537000Z",
"spacegroup": 225
},
{
"id": "mp-1413923",
"created_at": "2022-09-04T14:44:03.477125Z",
"structure_string": "K2 Pt1 N4 O10\n1.0\n6.838442 0.000000 0.000000\n-0.474111 7.083025 0.000000\n-1.576973 -3.634846 6.113678\nK Pt N O\n2 1 4 10\ndirect\n0.887470 0.662011 0.159588 K\n0.112530 0.337989 0.840412 K\n0.500000 0.000000 0.500000 Pt\n0.315032 0.823534 0.376468 N\n0.684968 0.176466 0.623532 N\n0.754802 0.828910 0.542825 N\n0.245198 0.171090 0.457175 N\n0.225028 0.914292 0.175953 O\n0.774972 0.085708 0.824047 O\n0.286310 0.631975 0.498003 O\n0.713690 0.368025 0.501997 O\n0.803784 0.858232 0.379933 O\n0.196216 0.141768 0.620067 O\n0.859076 0.697516 0.732540 O\n0.140924 0.302484 0.267460 O\n0.548246 0.408756 0.047959 O\n0.451754 0.591244 0.952041 O\n",
"nsites": 17,
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"elements": [
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"N",
"O"
],
"chemical_system": "K-N-O-Pt",
"density": 2.7437658861499723,
"density_atomic": 0.05740773571014788,
"volume": 296.1273387585453,
"volume_molar": 10.490120687577432,
"formula_full": "K2 Pt1 N4 O10",
"formula_reduced": "K2Pt(N2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -62.91034246,
"energy_per_atom": -3.7006083800000003,
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"spacegroup": 2
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{
"id": "mp-1079573",
"created_at": "2022-09-04T14:44:03.514594Z",
"structure_string": "Pr2 Fe2 S2 O3\n1.0\n-2.037699 2.037699 9.016922\n2.037699 -2.037699 9.016922\n2.037699 2.037699 -9.016922\nPr Fe S O\n2 2 2 3\ndirect\n0.316550 0.316550 0.000000 Pr\n0.683450 0.683450 0.000000 Pr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.904405 0.904405 0.000000 S\n0.095595 0.095595 0.000000 S\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"volume": 149.7608750044579,
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"formula_full": "Pr2 Fe2 S2 O3",
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"formula_anonymous": "A2B2C2D3",
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"updated_at": "2021-11-28T01:36:19.242000Z",
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{
"id": "mp-1191005",
"created_at": "2022-09-04T14:44:03.589689Z",
"structure_string": "La2 Br6 O14\n1.0\n6.957924 0.000000 0.000000\n0.103908 7.625963 0.000000\n2.066010 0.809757 7.657150\nLa Br O\n2 6 14\ndirect\n0.190202 0.727146 0.232812 La\n0.809798 0.272854 0.767188 La\n0.656391 0.492016 0.243323 Br\n0.343609 0.507984 0.756677 Br\n0.695196 0.956841 0.285977 Br\n0.304804 0.043159 0.714023 Br\n0.173532 0.211713 0.295164 Br\n0.826468 0.788287 0.704836 Br\n0.466307 0.925348 0.988449 O\n0.533693 0.074652 0.011551 O\n0.474324 0.822640 0.327352 O\n0.525676 0.177360 0.672648 O\n0.282153 0.613873 0.941697 O\n0.717847 0.386127 0.058303 O\n0.304183 0.441129 0.304122 O\n0.695817 0.558871 0.695878 O\n0.061572 0.038218 0.205235 O\n0.938428 0.961782 0.794765 O\n0.874947 0.593924 0.248197 O\n0.125053 0.406076 0.751803 O\n0.033779 0.757816 0.538420 O\n0.966221 0.242184 0.461580 O\n",
"nsites": 22,
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"elements": [
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"density": 4.010299928463496,
"density_atomic": 0.05414784181053263,
"volume": 406.2950482307246,
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"formula_full": "La2 Br6 O14",
"formula_reduced": "LaBr3O7",
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"updated_at": "2021-11-28T01:36:20.044000Z",
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{
"id": "mp-1215179",
"created_at": "2022-09-04T14:44:04.035140Z",
"structure_string": "Zr1 Ti1 Cr4\n1.0\n0.000000 3.507766 3.507766\n3.507766 0.000000 3.507766\n3.507766 3.507766 0.000000\nZr Ti Cr\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ti\n0.624823 0.624823 0.125532 Cr\n0.624823 0.125532 0.624823 Cr\n0.125532 0.624823 0.624823 Cr\n0.624823 0.624823 0.624823 Cr\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.676534413738854,
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"volume": 86.32206846262267,
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"formula_full": "Zr1 Ti1 Cr4",
"formula_reduced": "ZrTiCr4",
"formula_anonymous": "ABC4",
"energy": -55.38911734,
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"spacegroup": 216
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{
"id": "mp-698616",
"created_at": "2022-09-04T14:44:04.087919Z",
"structure_string": "Rb6 Fe2 F6\n1.0\n6.222645 0.000000 0.000000\n2.747143 5.764384 0.000000\n2.135173 0.722434 10.344148\nRb Fe F\n6 2 6\ndirect\n0.387871 0.375098 0.857176 Rb\n0.760537 0.744331 0.748441 Rb\n0.899606 0.861945 0.371491 Rb\n0.273817 0.229655 0.237921 Rb\n0.130379 0.131599 0.619557 Rb\n0.654999 0.591871 0.121016 Rb\n0.039912 0.978214 0.988048 Fe\n0.534789 0.487404 0.489478 Fe\n0.638212 0.165495 0.609243 F\n0.121358 0.643587 0.087417 F\n0.186037 0.566753 0.601564 F\n0.874146 0.310018 0.886537 F\n0.730263 0.094234 0.132164 F\n0.378075 0.809797 0.379946 F\n",
"nsites": 14,
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"elements": [
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"density": 3.3049844917715214,
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"formula_full": "Rb6 Fe2 F6",
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"energy": -61.34433532,
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{
"id": "mp-541897",
"created_at": "2022-09-04T14:44:04.094403Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n12.944955 0.000000 0.000000\n0.000000 6.763154 0.000000\n0.000000 5.637087 7.925177\nRb Cd P Se\n4 2 4 12\ndirect\n0.178845 0.278418 0.978855 Rb\n0.678845 0.721582 0.521145 Rb\n0.821155 0.721582 0.021145 Rb\n0.321155 0.278418 0.478855 Rb\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.040710 0.647861 0.376812 P\n0.540710 0.352139 0.123188 P\n0.959290 0.352139 0.623188 P\n0.459290 0.647861 0.876812 P\n0.177769 0.757424 0.451791 Se\n0.677769 0.242576 0.048209 Se\n0.822231 0.242576 0.548209 Se\n0.322231 0.757424 0.951791 Se\n0.930798 0.953276 0.238477 Se\n0.430798 0.046724 0.261523 Se\n0.069202 0.046724 0.761523 Se\n0.569202 0.953276 0.738477 Se\n0.426443 0.469878 0.750156 Se\n0.926443 0.530122 0.749844 Se\n0.573557 0.530122 0.249844 Se\n0.073557 0.469878 0.250156 Se\n",
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"density": 3.920422764694838,
"density_atomic": 0.03170763780861631,
"volume": 693.839135314636,
"volume_molar": 18.99271335300648,
"formula_full": "Rb4 Cd2 P4 Se12",
"formula_reduced": "Rb2Cd(PSe3)2",
"formula_anonymous": "AB2C2D6",
"energy": -88.24970534,
"energy_per_atom": -4.011350242727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.58570534,
"band_gap": 1.7916999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.128000Z",
"spacegroup": 14
}
]
}