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{
"id": "mp-1521034",
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"structure_string": "Na1 Dy1 Fe4 O12\n1.0\n0.000000 -3.642311 -3.805119\n0.000000 -3.642311 3.805119\n-7.651251 0.000000 0.000000\nNa Dy Fe O\n1 1 4 12\ndirect\n0.010098 0.989902 0.500000 Na\n0.475731 0.524269 0.000000 Dy\n0.498405 0.005306 0.258679 Fe\n0.498405 0.005306 0.741321 Fe\n0.994694 0.501595 0.741321 Fe\n0.994694 0.501595 0.258679 Fe\n0.303959 0.306325 0.242990 O\n0.693675 0.696041 0.242990 O\n0.693675 0.696041 0.757010 O\n0.303959 0.306325 0.757010 O\n0.217038 0.782962 0.183098 O\n0.798660 0.201340 0.301207 O\n0.798660 0.201340 0.698793 O\n0.217038 0.782962 0.816902 O\n0.553164 0.065875 0.000000 O\n0.435430 0.939611 0.500000 O\n0.934125 0.446836 0.000000 O\n0.060389 0.564570 0.500000 O\n",
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{
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{
"id": "mp-1218444",
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"structure_string": "Sr6 Co4 Te2 O18\n1.0\n-2.816504 3.943414 8.412759\n2.816504 -3.943414 8.412759\n2.816504 3.943414 -8.412759\nSr Co Te O\n6 4 2 18\ndirect\n0.239669 0.500000 0.739669 Sr\n0.917603 0.162532 0.755071 Sr\n0.592540 0.837468 0.755071 Sr\n0.760331 0.500000 0.260331 Sr\n0.407460 0.162532 0.244929 Sr\n0.082397 0.837468 0.244929 Sr\n0.500000 0.000000 0.500000 Co\n0.158634 0.658634 0.500000 Co\n0.841366 0.341366 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.667814 0.667814 0.000000 Te\n0.332186 0.332186 0.000000 Te\n0.261597 0.000000 0.261597 O\n0.912387 0.667162 0.245226 O\n0.578064 0.332838 0.245226 O\n0.586344 0.343744 0.757400 O\n0.251460 0.007429 0.755968 O\n0.919733 0.677104 0.757371 O\n0.413656 0.171056 0.757400 O\n0.080267 0.837638 0.757371 O\n0.748540 0.504508 0.755968 O\n0.738403 0.000000 0.738403 O\n0.421936 0.667162 0.754774 O\n0.087613 0.332838 0.754774 O\n0.413656 0.656256 0.242600 O\n0.080267 0.322896 0.242629 O\n0.748540 0.992571 0.244032 O\n0.586344 0.828944 0.242600 O\n0.251460 0.495492 0.244032 O\n0.919733 0.162362 0.242629 O\n",
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"formula_full": "Sr6 Co4 Te2 O18",
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"spacegroup": 71
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{
"id": "mp-976221",
"created_at": "2022-09-04T14:42:25.324223Z",
"structure_string": "K6 Sm2\n1.0\n4.324414 -7.490106 0.000000\n4.324414 7.490106 0.000000\n0.000000 0.000000 7.164846\nK Sm\n6 2\ndirect\n0.171407 0.342814 0.250000 K\n0.657186 0.828593 0.250000 K\n0.171407 0.828593 0.250000 K\n0.828593 0.657186 0.750000 K\n0.342814 0.171407 0.750000 K\n0.828593 0.171407 0.750000 K\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
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"formula_full": "K6 Sm2",
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"updated_at": "2021-11-28T01:35:48.666000Z",
"spacegroup": 194
},
{
"id": "mp-1222796",
"created_at": "2022-09-04T14:42:25.337906Z",
"structure_string": "Li4 Co2 Cl8\n1.0\n-3.653760 3.702197 4.922211\n3.653760 -3.702197 4.922211\n3.653760 3.702197 -4.922211\nLi Co Cl\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.270203 0.759253 0.510949 Cl\n0.748304 0.759253 0.989051 Cl\n0.752227 0.766940 0.514712 Cl\n0.752227 0.237515 0.985288 Cl\n0.729797 0.240747 0.489051 Cl\n0.251696 0.240747 0.010949 Cl\n0.247773 0.233060 0.485288 Cl\n0.247773 0.762485 0.014712 Cl\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cl-Co-Li",
"density": 2.676357244896164,
"density_atomic": 0.05256640492769904,
"volume": 266.3297978862336,
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"formula_full": "Li4 Co2 Cl8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "mp-1078778",
"created_at": "2022-09-04T14:42:27.668301Z",
"structure_string": "Ce2 Sb4 Pd4\n1.0\n4.673721 0.000000 0.000000\n0.000000 4.673721 0.000000\n0.000000 0.000000 10.470851\nCe Sb Pd\n2 4 4\ndirect\n0.000000 0.500000 0.241030 Ce\n0.500000 0.000000 0.758970 Ce\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.871386 Sb\n0.500000 0.000000 0.128614 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.625077 Pd\n0.500000 0.000000 0.374923 Pd\n",
"nsites": 10,
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],
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"density": 8.66092984214585,
"density_atomic": 0.04372123827271453,
"volume": 228.72179277321115,
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"formula_full": "Ce2 Sb4 Pd4",
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{
"id": "mp-975144",
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"structure_string": "Rb1 Zn4 As3\n1.0\n4.201231 0.000000 0.000000\n0.000000 4.201231 0.000000\n0.000000 0.000000 10.519738\nRb Zn As\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.158737 Zn\n0.000000 0.500000 0.841263 Zn\n0.500000 0.000000 0.841263 Zn\n0.500000 0.000000 0.158737 Zn\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.291823 As\n0.500000 0.500000 0.708177 As\n",
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{
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"structure_string": "Gd3 Pb1 C1\n1.0\n5.788733 0.000000 0.000000\n0.000000 5.788733 0.000000\n0.000000 0.000000 5.788733\nGd Pb C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Mn1 Al1 Cu1 Pd1\n1.0\n0.000000 3.032027 3.032027\n3.032027 0.000000 3.032027\n3.032027 3.032027 0.000000\nMn Al Cu Pd\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-685126",
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"structure_string": "Cu39 S20\n1.0\n5.379133 8.793248 0.000000\n-5.379133 8.793248 0.000000\n0.000000 8.575770 9.055152\nCu S\n39 20\ndirect\n0.058282 0.632802 0.602625 Cu\n0.959265 0.105562 0.373274 Cu\n0.171864 0.709132 0.213320 Cu\n0.100284 0.899716 0.000000 Cu\n0.121848 0.186679 0.906722 Cu\n0.290868 0.828136 0.786680 Cu\n0.050111 0.349413 0.699917 Cu\n0.144028 0.986526 0.635652 Cu\n0.238875 0.274177 0.483557 Cu\n0.367198 0.941718 0.397375 Cu\n0.088972 0.455164 0.323706 Cu\n0.251455 0.087534 0.211695 Cu\n0.319682 0.362733 0.119249 Cu\n0.479461 0.045064 0.995024 Cu\n0.248633 0.547714 0.906442 Cu\n0.422320 0.181469 0.764210 Cu\n0.435062 0.462989 0.707582 Cu\n0.678267 0.132387 0.564561 Cu\n0.349744 0.650256 0.500000 Cu\n0.498885 0.263447 0.452167 Cu\n0.537011 0.564938 0.292418 Cu\n0.678296 0.239521 0.201269 Cu\n0.452286 0.751367 0.093558 Cu\n0.599508 0.400492 0.000000 Cu\n0.637267 0.680318 0.880751 Cu\n0.760479 0.321704 0.798731 Cu\n0.544836 0.911028 0.676294 Cu\n0.736553 0.501115 0.547833 Cu\n0.725823 0.761125 0.516443 Cu\n0.867613 0.321733 0.435439 Cu\n0.650587 0.949889 0.300083 Cu\n0.818531 0.577680 0.235790 Cu\n0.813321 0.878152 0.093278 Cu\n0.791646 0.026472 0.866334 Cu\n0.954936 0.520539 0.004976 Cu\n0.912466 0.748545 0.788305 Cu\n0.894438 0.040735 0.626726 Cu\n0.013474 0.855972 0.364348 Cu\n0.973528 0.208354 0.133666 Cu\n0.007885 0.804175 0.889897 S\n0.105642 0.894358 0.500000 S\n0.049577 0.356531 0.191575 S\n0.195825 0.992115 0.110103 S\n0.152253 0.456006 0.797961 S\n0.302628 0.107482 0.699393 S\n0.249038 0.548515 0.406688 S\n0.410377 0.200002 0.295211 S\n0.342202 0.657798 0.000000 S\n0.492873 0.307499 0.906673 S\n0.451485 0.750962 0.593312 S\n0.593560 0.406440 0.500000 S\n0.543994 0.847747 0.202039 S\n0.692501 0.507127 0.093327 S\n0.643469 0.950423 0.808425 S\n0.799998 0.589623 0.704789 S\n0.746538 0.040553 0.399984 S\n0.892518 0.697372 0.300607 S\n0.856753 0.143247 0.000000 S\n0.959447 0.253462 0.600016 S\n",
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{
"id": "mp-1026763",
"created_at": "2022-09-04T14:42:25.245095Z",
"structure_string": "Sr1 La1 Mg14\n1.0\n6.816140 -0.000000 0.000000\n-3.408070 5.902950 0.000000\n-0.000000 -0.000000 10.417704\nSr La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Sr\n0.166667 0.333333 0.125000 La\n0.174283 0.837141 0.125000 Mg\n0.174312 0.837156 0.625000 Mg\n0.662859 0.325717 0.125000 Mg\n0.662844 0.325688 0.625000 Mg\n0.662859 0.837141 0.125000 Mg\n0.662844 0.837156 0.625000 Mg\n0.341863 0.158137 0.372765 Mg\n0.341863 0.158137 0.877235 Mg\n0.341863 0.683727 0.372765 Mg\n0.341863 0.683727 0.877235 Mg\n0.816273 0.158137 0.372765 Mg\n0.816273 0.158137 0.877235 Mg\n0.833333 0.666667 0.373991 Mg\n0.833333 0.666667 0.876009 Mg\n",
"nsites": 16,
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.788000Z",
"spacegroup": 187
},
{
"id": "mp-1147672",
"created_at": "2022-09-04T14:42:25.252907Z",
"structure_string": "Cu1 F2\n1.0\n3.747011 0.000000 0.000000\n0.000000 3.747011 0.000000\n0.000000 0.000000 3.607305\nCu F\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"F"
],
"chemical_system": "Cu-F",
"density": 3.329242727411324,
"density_atomic": 0.05923364454778119,
"volume": 50.64689203076186,
"volume_molar": 10.166757095525673,
"formula_full": "Cu1 F2",
"formula_reduced": "CuF2",
"formula_anonymous": "AB2",
"energy": -13.03552332,
"energy_per_atom": -4.34517444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.11152332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2739017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.218000Z",
"spacegroup": 123
}
]
}