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{
"id": "mp-754374",
"created_at": "2022-09-04T14:44:04.930102Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.156144 4.446836 0.000000\n-3.156144 4.446836 0.000000\n0.000000 2.830531 6.661612\nMn O F\n6 10 2\ndirect\n0.327892 0.327892 0.154724 Mn\n0.000000 0.000000 0.000000 Mn\n0.320508 0.320508 0.675736 Mn\n0.000000 0.000000 0.500000 Mn\n0.672108 0.672108 0.845276 Mn\n0.679492 0.679492 0.324264 Mn\n0.306315 0.693685 0.000000 O\n0.635544 0.026417 0.667153 O\n0.227295 0.227295 0.963577 O\n0.902351 0.902351 0.293052 O\n0.772705 0.772705 0.036423 O\n0.097649 0.097649 0.706948 O\n0.026417 0.635544 0.667153 O\n0.693685 0.306315 0.000000 O\n0.364456 0.973583 0.332847 O\n0.973583 0.364456 0.332847 O\n0.562800 0.562800 0.630788 F\n0.437200 0.437200 0.369212 F\n",
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{
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{
"id": "mp-1095522",
"created_at": "2022-09-04T14:44:04.943286Z",
"structure_string": "Y4 Zn4 Pd4\n1.0\n4.125206 0.000000 0.000000\n0.000000 7.084326 0.000000\n0.000000 0.000000 8.170854\nY Zn Pd\n4 4 4\ndirect\n0.250000 0.046527 0.310482 Y\n0.250000 0.546527 0.189518 Y\n0.750000 0.953473 0.689518 Y\n0.750000 0.453473 0.810482 Y\n0.250000 0.634449 0.564684 Zn\n0.250000 0.134449 0.935316 Zn\n0.750000 0.365551 0.435316 Zn\n0.750000 0.865551 0.064684 Zn\n0.250000 0.250775 0.619800 Pd\n0.250000 0.750775 0.880200 Pd\n0.750000 0.749225 0.380200 Pd\n0.750000 0.249225 0.119800 Pd\n",
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"formula_full": "Y4 Zn4 Pd4",
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{
"id": "mp-1183384",
"created_at": "2022-09-04T14:44:04.947220Z",
"structure_string": "Ba1 Tb1\n1.0\n3.892036 0.000000 0.000000\n-1.946019 3.370340 0.000000\n0.000000 0.000000 6.479212\nBa Tb\n1 1\ndirect\n0.666647 0.333292 0.750000 Ba\n0.333355 0.666709 0.249999 Tb\n",
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{
"id": "mp-605863",
"created_at": "2022-09-04T14:44:04.952449Z",
"structure_string": "Ag4 Sb4 Pb4 S12\n1.0\n12.184347 0.000000 0.000000\n0.000000 5.855225 0.000000\n0.000000 0.258676 8.193895\nAg Sb Pb S\n4 4 4 12\ndirect\n0.909185 0.731733 0.397851 Ag\n0.090815 0.268267 0.602149 Ag\n0.590815 0.731733 0.897851 Ag\n0.409185 0.268267 0.102149 Ag\n0.250778 0.749249 0.389272 Sb\n0.249222 0.749249 0.889272 Sb\n0.749222 0.250751 0.610728 Sb\n0.750778 0.250751 0.110728 Sb\n0.420274 0.232429 0.639469 Pb\n0.579726 0.767571 0.360531 Pb\n0.920274 0.767571 0.860531 Pb\n0.079726 0.232429 0.139469 Pb\n0.088244 0.735068 0.583485 S\n0.595493 0.271507 0.389113 S\n0.226340 0.181047 0.856079 S\n0.411756 0.735068 0.083485 S\n0.404507 0.728493 0.610887 S\n0.095493 0.728493 0.110887 S\n0.588244 0.264932 0.916515 S\n0.773660 0.818953 0.143921 S\n0.911756 0.264932 0.416515 S\n0.726340 0.818953 0.643921 S\n0.273660 0.181047 0.356079 S\n0.904507 0.271507 0.889113 S\n",
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"density": 6.05646147885682,
"density_atomic": 0.04105584546315932,
"volume": 584.5696204584544,
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"formula_full": "Ag4 Sb4 Pb4 S12",
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"updated_at": "2021-11-28T01:36:27.994000Z",
"spacegroup": 14
},
{
"id": "mp-1112048",
"created_at": "2022-09-04T14:44:04.830535Z",
"structure_string": "K2 Ce1 Cu1 I6\n1.0\n0.000000 5.979438 5.979438\n5.979438 0.000000 5.979438\n5.979438 5.979438 0.000000\nK Ce Cu I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.760645 0.239355 0.239355 I\n0.239355 0.239355 0.760645 I\n0.239355 0.760645 0.760645 I\n0.239355 0.760645 0.239355 I\n0.760645 0.239355 0.760645 I\n0.760645 0.760645 0.239355 I\n",
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"volume": 427.57381126332774,
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"formula_full": "K2 Ce1 Cu1 I6",
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"formula_anonymous": "ABC2D6",
"energy": -34.4671358,
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},
{
"id": "mp-1096910",
"created_at": "2022-09-04T14:44:04.865717Z",
"structure_string": "Cr4 N8\n1.0\n4.222635 -4.763770 0.000000\n4.222635 4.763770 0.000000\n0.000000 0.000000 5.104046\nCr N\n4 8\ndirect\n0.034165 0.347394 0.133480 Cr\n0.347394 0.034165 0.866520 Cr\n0.965835 0.652606 0.633480 Cr\n0.652606 0.965835 0.366520 Cr\n0.089085 0.522178 0.391416 N\n0.522178 0.089085 0.608584 N\n0.910915 0.477822 0.891416 N\n0.477822 0.910915 0.108584 N\n0.862612 0.137388 0.250000 N\n0.137388 0.862612 0.750000 N\n0.742727 0.742727 0.500000 N\n0.257273 0.257273 0.000000 N\n",
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"elements": [
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"density": 2.5880445119950157,
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"volume": 205.34252766265953,
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"formula_full": "Cr4 N8",
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"energy": -106.07540099000002,
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{
"id": "mp-1220381",
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"structure_string": "Nb6 Ga1 Ge1\n1.0\n5.185284 0.000000 0.000000\n0.000000 5.185284 0.000000\n0.000000 0.000000 5.185284\nNb Ga Ge\n6 1 1\ndirect\n0.000000 0.500000 0.754935 Nb\n0.500000 0.245065 0.000000 Nb\n0.754935 0.000000 0.500000 Nb\n0.000000 0.500000 0.245065 Nb\n0.500000 0.754935 0.000000 Nb\n0.245065 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Al1 Re2\n1.0\n-1.502401 1.502401 4.830269\n1.502401 -1.502401 4.830269\n1.502401 1.502401 -4.830269\nAl Re\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.331135 0.331135 0.000000 Re\n0.668865 0.668865 0.000000 Re\n",
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{
"id": "mp-1222437",
"created_at": "2022-09-04T14:44:04.935336Z",
"structure_string": "Mn10 Fe8 O24\n1.0\n6.077260 0.000000 0.000000\n-2.991933 5.397320 0.000000\n-0.092269 -0.471752 15.041074\nMn Fe O\n10 8 24\ndirect\n0.997606 0.001987 0.873532 Mn\n0.665984 0.338437 0.541188 Mn\n0.331860 0.670240 0.209407 Mn\n0.668140 0.329760 0.790593 Mn\n0.334016 0.661563 0.458812 Mn\n0.002394 0.998013 0.126468 Mn\n0.666636 0.833492 0.666134 Mn\n0.333364 0.166508 0.333866 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.166800 0.333503 0.665649 Fe\n0.833200 0.666497 0.334351 Fe\n0.331823 0.663451 0.832577 Fe\n0.000000 0.000000 0.500000 Fe\n0.668177 0.336549 0.167423 Fe\n0.167742 0.834025 0.666035 Fe\n0.832258 0.165975 0.333965 Fe\n0.500000 0.500000 0.000000 Fe\n0.792208 0.157064 0.082625 O\n0.468046 0.499471 0.748659 O\n0.135078 0.832476 0.417125 O\n0.996510 0.003539 0.734734 O\n0.662640 0.336535 0.402714 O\n0.312748 0.640936 0.071625 O\n0.179302 0.373752 0.919370 O\n0.845788 0.708267 0.587990 O\n0.511998 0.041516 0.255542 O\n0.369091 0.186686 0.076605 O\n0.034764 0.525235 0.742563 O\n0.699965 0.857259 0.410859 O\n0.864922 0.167524 0.582875 O\n0.531954 0.500529 0.251341 O\n0.207792 0.842936 0.917375 O\n0.687252 0.359064 0.928375 O\n0.337360 0.663465 0.597286 O\n0.003490 0.996461 0.265266 O\n0.488002 0.958484 0.744458 O\n0.154212 0.291733 0.412010 O\n0.820698 0.626248 0.080630 O\n0.300035 0.142741 0.589141 O\n0.965236 0.474765 0.257437 O\n0.630909 0.813314 0.923395 O\n",
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"formula_full": "Mn10 Fe8 O24",
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{
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"structure_string": "Li8 Fe8 O8 F16\n1.0\n5.297029 0.000000 0.000000\n0.015929 8.955347 0.000000\n1.459438 0.045695 9.756540\nLi Fe O F\n8 8 8 16\ndirect\n0.802811 0.597747 0.802572 Li\n0.191200 0.899718 0.694359 Li\n0.299286 0.409052 0.805221 Li\n0.691252 0.083979 0.696887 Li\n0.317564 0.909312 0.318155 Li\n0.676067 0.594015 0.190194 Li\n0.824502 0.086109 0.316532 Li\n0.177525 0.410692 0.178394 Li\n0.762010 0.269869 0.983755 Fe\n0.757740 0.906751 0.982853 Fe\n0.258721 0.093843 0.980828 Fe\n0.260358 0.733514 0.986163 Fe\n0.259395 0.234028 0.507600 Fe\n0.259637 0.598316 0.511563 Fe\n0.736187 0.429439 0.502766 Fe\n0.733682 0.758543 0.508964 Fe\n0.120346 0.913884 0.900382 O\n0.621627 0.090098 0.903137 O\n0.600247 0.753599 0.899368 O\n0.098287 0.247182 0.898704 O\n0.400133 0.746263 0.610035 O\n0.379718 0.406096 0.599867 O\n0.893615 0.584362 0.599401 O\n0.609592 0.584630 0.391986 O\n0.122734 0.583931 0.875599 F\n0.629114 0.413984 0.865480 F\n0.870470 0.912832 0.625321 F\n0.895929 0.250294 0.599636 F\n0.363550 0.086729 0.630409 F\n0.643539 0.913121 0.377889 F\n0.109407 0.402539 0.384448 F\n0.103586 0.748768 0.389105 F\n0.151657 0.093117 0.377791 F\n0.609954 0.248825 0.393299 F\n0.898296 0.756902 0.110658 F\n0.896233 0.080758 0.118709 F\n0.342958 0.593626 0.128210 F\n0.397449 0.247147 0.109370 F\n0.391979 0.917607 0.117815 F\n0.841641 0.408783 0.126576 F\n",
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"is_magnetic": true,
"total_magnetization": 40.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.098000Z",
"spacegroup": 1
},
{
"id": "mp-1018643",
"created_at": "2022-09-04T14:44:04.981744Z",
"structure_string": "Y1 B1 Pd3\n1.0\n4.325036 0.000000 0.000000\n0.000000 4.325036 0.000000\n0.000000 0.000000 4.325036\nY B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"B",
"Pd"
],
"chemical_system": "B-Pd-Y",
"density": 8.599435522796034,
"density_atomic": 0.0618017572960396,
"volume": 80.90384834931565,
"volume_molar": 9.744287255705451,
"formula_full": "Y1 B1 Pd3",
"formula_reduced": "YBPd3",
"formula_anonymous": "ABC3",
"energy": -31.80426507,
"energy_per_atom": -6.360853014,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.80426507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.289000Z",
"spacegroup": 221
}
]
}