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{
"id": "mp-1303410",
"created_at": "2022-09-04T14:39:06.326430Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.858099 0.041625 0.034589\n0.053052 -3.362102 -4.789614\n0.018707 -6.670549 4.752354\nLi Co Ni O\n8 6 2 16\ndirect\n0.000989 0.996487 0.502316 Li\n0.497318 0.504200 0.998003 Li\n0.250001 0.751364 0.249540 Li\n0.749448 0.248657 0.750004 Li\n0.492857 0.000133 0.504158 Li\n0.004864 0.505110 0.995961 Li\n0.251177 0.248543 0.751635 Li\n0.751074 0.748820 0.246434 Li\n0.006102 0.499194 0.500628 Co\n0.492358 0.995353 0.996260 Co\n0.250425 0.749166 0.747825 Co\n0.247166 0.252685 0.251112 Co\n0.752147 0.749155 0.750921 Co\n0.747940 0.250203 0.246511 Co\n0.503623 0.499671 0.500697 Ni\n0.999731 0.998723 0.000566 Ni\n0.012404 0.485572 0.261884 O\n0.483656 0.995062 0.748186 O\n0.020214 0.503119 0.735008 O\n0.482136 0.020875 0.253403 O\n0.232741 0.269537 0.483681 O\n0.742220 0.758211 0.988966 O\n0.236200 0.726810 0.513170 O\n0.735903 0.236986 0.012048 O\n0.000303 0.965251 0.752126 O\n0.486197 0.477275 0.253547 O\n0.011882 0.025600 0.250946 O\n0.501674 0.533848 0.745923 O\n0.770115 0.269105 0.490542 O\n0.257521 0.764251 0.986332 O\n0.776540 0.723237 0.509764 O\n0.253088 0.247800 0.021903 O\n",
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{
"id": "mp-1192245",
"created_at": "2022-09-04T14:39:09.414639Z",
"structure_string": "Os1 Rh2 N10 Cl10\n1.0\n4.387573 5.184365 0.000000\n-4.387573 5.184365 0.000000\n0.000000 3.127441 12.555435\nOs Rh N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Os\n0.334148 0.334148 0.738273 Rh\n0.665852 0.665852 0.261727 Rh\n0.151752 0.486283 0.667110 N\n0.486283 0.151752 0.667110 N\n0.848248 0.513717 0.332890 N\n0.513717 0.848248 0.332890 N\n0.120453 0.412855 0.884029 N\n0.412855 0.120453 0.884029 N\n0.879547 0.587145 0.115971 N\n0.587145 0.879547 0.115971 N\n0.531942 0.531942 0.725999 N\n0.468058 0.468058 0.274001 N\n0.222613 0.222613 0.489709 Cl\n0.777387 0.777387 0.510291 Cl\n0.959420 0.959420 0.683195 Cl\n0.040580 0.040580 0.316805 Cl\n0.264482 0.735518 0.500000 Cl\n0.735518 0.264482 0.500000 Cl\n0.234008 0.234008 0.952042 Cl\n0.765992 0.765992 0.047958 Cl\n0.580419 0.580419 0.837797 Cl\n0.419581 0.419581 0.162203 Cl\n",
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"elements": [
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"chemical_system": "Cl-N-Os-Rh",
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"formula_full": "Os1 Rh2 N10 Cl10",
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},
{
"id": "mp-1025280",
"created_at": "2022-09-04T14:39:07.231418Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"formula_full": "Sr2 Cu1 O2 F2",
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},
{
"id": "mp-1213824",
"created_at": "2022-09-04T14:39:09.420792Z",
"structure_string": "Ce8 Ge6\n1.0\n-4.493884 4.493884 4.493884\n4.493884 -4.493884 4.493884\n4.493884 4.493884 -4.493884\nCe Ge\n8 6\ndirect\n0.356337 0.356337 0.356337 Ce\n0.143663 0.500000 0.000000 Ce\n0.000000 0.143663 0.500000 Ce\n0.856337 0.856337 0.856337 Ce\n0.500000 0.000000 0.143663 Ce\n0.643663 0.500000 0.000000 Ce\n0.500000 0.000000 0.643663 Ce\n0.000000 0.643663 0.500000 Ce\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.750000 0.375000 0.625000 Ge\n",
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"elements": [
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"density": 7.121105640647577,
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"volume": 363.01583097953704,
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"formula_full": "Ce8 Ge6",
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"updated_at": "2021-11-28T01:34:35.925000Z",
"spacegroup": 220
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{
"id": "mp-1192299",
"created_at": "2022-09-04T14:39:06.312692Z",
"structure_string": "Sb8 Br2 O12\n1.0\n2.069363 9.582824 0.000000\n-2.069363 9.582824 0.000000\n0.000000 3.594375 10.253383\nSb Br O\n8 2 12\ndirect\n0.266948 0.266948 0.823826 Sb\n0.733052 0.733052 0.176174 Sb\n0.497057 0.497057 0.716613 Sb\n0.502943 0.502943 0.283387 Sb\n0.079272 0.079272 0.023679 Sb\n0.920728 0.920728 0.976321 Sb\n0.309978 0.309978 0.345754 Sb\n0.690022 0.690022 0.654246 Sb\n0.108550 0.108550 0.484315 Br\n0.891450 0.891450 0.515685 Br\n0.265634 0.265634 0.198669 O\n0.734366 0.734366 0.801331 O\n0.032186 0.032186 0.219674 O\n0.967814 0.967814 0.780326 O\n0.430021 0.430021 0.914868 O\n0.569979 0.569979 0.085132 O\n0.203360 0.203360 0.702960 O\n0.796640 0.796640 0.297040 O\n0.186257 0.186257 0.000072 O\n0.813743 0.813743 0.999928 O\n0.414800 0.414800 0.223269 O\n0.585200 0.585200 0.776731 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 406.6561712228513,
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"formula_full": "Sb8 Br2 O12",
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},
{
"id": "mp-1101943",
"created_at": "2022-09-04T14:39:09.533783Z",
"structure_string": "Ta4 Fe4 Si4\n1.0\n6.175422 0.000000 0.000000\n0.000000 3.738299 0.000000\n0.000000 0.000000 6.983151\nTa Fe Si\n4 4 4\ndirect\n0.015845 0.250000 0.312813 Ta\n0.515845 0.250000 0.187187 Ta\n0.984155 0.750000 0.687187 Ta\n0.484155 0.750000 0.812813 Ta\n0.148795 0.250000 0.935426 Fe\n0.648795 0.250000 0.564574 Fe\n0.851205 0.750000 0.064574 Fe\n0.351205 0.750000 0.435426 Fe\n0.277889 0.250000 0.615197 Si\n0.777889 0.250000 0.884803 Si\n0.722111 0.750000 0.384803 Si\n0.222111 0.750000 0.115197 Si\n",
"nsites": 12,
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"Si"
],
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"density": 10.913485910315984,
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"volume": 161.21004837582095,
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"formula_full": "Ta4 Fe4 Si4",
"formula_reduced": "TaFeSi",
"formula_anonymous": "ABC",
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{
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"created_at": "2022-09-04T14:39:05.916407Z",
"structure_string": "Nb3 Os1\n1.0\n0.000000 3.242228 3.242228\n3.242228 0.000000 3.242228\n3.242228 3.242228 0.000000\nNb Os\n3 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Os\n",
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{
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"structure_string": "Sm12 Ni4\n1.0\n6.402330 0.000000 0.000000\n0.000000 6.919468 0.000000\n0.000000 0.000000 9.771273\nSm Ni\n12 4\ndirect\n0.321828 0.178580 0.564644 Sm\n0.178172 0.678580 0.935356 Sm\n0.678172 0.821420 0.064644 Sm\n0.821828 0.321420 0.435356 Sm\n0.678172 0.821420 0.435356 Sm\n0.821828 0.321420 0.064644 Sm\n0.321828 0.178580 0.935356 Sm\n0.178172 0.678580 0.564644 Sm\n0.862458 0.034379 0.750000 Sm\n0.637542 0.534379 0.750000 Sm\n0.137542 0.965621 0.250000 Sm\n0.362458 0.465621 0.250000 Sm\n0.063577 0.391269 0.750000 Ni\n0.436423 0.891269 0.750000 Ni\n0.936423 0.608731 0.250000 Ni\n0.563577 0.108731 0.250000 Ni\n",
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{
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{
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{
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{
"id": "mp-1365415",
"created_at": "2022-09-04T14:39:18.806634Z",
"structure_string": "Y8 Cr12 O36\n1.0\n5.254165 0.000000 0.000000\n-0.014073 7.551715 0.000000\n-0.047081 -0.032749 16.324605\nY Cr O\n8 12 36\ndirect\n0.011725 0.247581 0.483215 Y\n0.019093 0.245070 0.812128 Y\n0.510751 0.749389 0.017366 Y\n0.517050 0.754978 0.686973 Y\n0.489249 0.250611 0.982634 Y\n0.482950 0.245022 0.313027 Y\n0.980907 0.754930 0.187872 Y\n0.988275 0.752419 0.516785 Y\n0.000000 0.500000 0.000000 Cr\n0.990496 0.503739 0.335005 Cr\n0.009504 0.496261 0.664995 Cr\n0.511543 0.505119 0.834170 Cr\n0.488457 0.494881 0.165830 Cr\n0.500000 0.500000 0.500000 Cr\n0.505305 0.990345 0.834138 Cr\n0.494695 0.009655 0.165862 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.994337 0.990381 0.335008 Cr\n0.005663 0.009619 0.664992 Cr\n0.691986 0.533890 0.936659 O\n0.723200 0.540837 0.262448 O\n0.714469 0.564752 0.598066 O\n0.216344 0.436442 0.902511 O\n0.219870 0.464877 0.239746 O\n0.183239 0.466065 0.564951 O\n0.782817 0.937346 0.097200 O\n0.811513 0.966635 0.437634 O\n0.784701 0.965004 0.763961 O\n0.306142 0.033029 0.062693 O\n0.284049 0.061408 0.402247 O\n0.286742 0.035498 0.736247 O\n0.308014 0.466110 0.063341 O\n0.285531 0.435248 0.401934 O\n0.276800 0.459163 0.737552 O\n0.783656 0.563558 0.097489 O\n0.816761 0.533935 0.435049 O\n0.780130 0.535123 0.760254 O\n0.217183 0.062654 0.902800 O\n0.215299 0.034996 0.236039 O\n0.188487 0.033365 0.562366 O\n0.693858 0.966971 0.937307 O\n0.713258 0.964502 0.263753 O\n0.715951 0.938592 0.597753 O\n0.082714 0.748989 0.992320 O\n0.078340 0.756367 0.326441 O\n0.102767 0.751837 0.655217 O\n0.602842 0.248923 0.845492 O\n0.572215 0.253583 0.171447 O\n0.583294 0.244278 0.506750 O\n0.397158 0.751077 0.154508 O\n0.416706 0.755722 0.493250 O\n0.427785 0.746417 0.828553 O\n0.917286 0.251011 0.007680 O\n0.897233 0.248163 0.344783 O\n0.921660 0.243633 0.673559 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Y",
"Cr",
"O"
],
"chemical_system": "Cr-O-Y",
"density": 4.899574274888896,
"density_atomic": 0.08645618083735873,
"volume": 647.7269694036929,
"volume_molar": 6.965541042495093,
"formula_full": "Y8 Cr12 O36",
"formula_reduced": "Y2Cr3O9",
"formula_anonymous": "A2B3C9",
"energy": -485.15866473000005,
"energy_per_atom": -8.663547584464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.43866473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6452325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.029000Z",
"spacegroup": 14
}
]
}