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{
"id": "mp-1446296",
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"structure_string": "Mg4 V4 O8\n1.0\n1.506126 8.396759 0.000000\n-1.506126 8.396759 0.000000\n0.000000 7.417644 8.351763\nMg V O\n4 4 8\ndirect\n0.645342 0.645342 0.278528 Mg\n0.354658 0.354658 0.721472 Mg\n0.930569 0.930569 0.363930 Mg\n0.069431 0.069431 0.636070 Mg\n0.369129 0.369129 0.968326 V\n0.761463 0.761463 0.359583 V\n0.238537 0.238537 0.640417 V\n0.630871 0.630871 0.031674 V\n0.194151 0.194151 0.876944 O\n0.650015 0.650015 0.633763 O\n0.349985 0.349985 0.366237 O\n0.805849 0.805849 0.123056 O\n0.913925 0.913925 0.790921 O\n0.143852 0.143852 0.406044 O\n0.086075 0.086075 0.209079 O\n0.856148 0.856148 0.593956 O\n",
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{
"id": "mp-975206",
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"structure_string": "Rb1 Sb1 O3\n1.0\n4.090540 0.000000 0.000000\n0.000000 4.090540 0.000000\n0.000000 0.000000 4.090540\nRb Sb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
},
{
"id": "mp-1214095",
"created_at": "2022-09-04T14:45:16.090319Z",
"structure_string": "Ca2 La1 Mn2 O7\n1.0\n3.887892 0.000267 -0.000024\n0.000267 3.887941 -0.000022\n-1.944139 -1.944158 9.706202\nCa La Mn O\n2 1 2 7\ndirect\n0.315002 0.315010 0.630033 Ca\n0.684990 0.684990 0.369971 Ca\n0.500006 0.500005 0.999995 La\n0.897855 0.897846 0.795678 Mn\n0.102146 0.102148 0.204322 Mn\n0.000000 0.000001 0.999999 O\n0.199573 0.199565 0.399170 O\n0.800430 0.800433 0.600827 O\n0.096185 0.596181 0.192400 O\n0.903820 0.403818 0.807603 O\n0.596181 0.096182 0.192402 O\n0.403814 0.903821 0.807600 O\n",
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"energy": -96.03394752,
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"updated_at": "2021-11-28T01:36:54.045000Z",
"spacegroup": 139
},
{
"id": "mp-1212541",
"created_at": "2022-09-04T14:45:16.095609Z",
"structure_string": "Rb3 Nb1 F12\n1.0\n7.043607 3.875988 0.000000\n-7.043607 3.875988 0.000000\n0.000000 0.554102 7.253562\nRb Nb F\n3 1 12\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Nb\n0.751746 0.917148 0.855037 F\n0.248254 0.082852 0.144963 F\n0.894564 0.413586 0.512189 F\n0.082852 0.248254 0.144963 F\n0.105436 0.586414 0.487811 F\n0.917148 0.751746 0.855037 F\n0.772614 0.945223 0.182820 F\n0.586414 0.105436 0.487811 F\n0.227386 0.054777 0.817180 F\n0.413586 0.894564 0.512189 F\n0.054777 0.227386 0.817180 F\n0.945223 0.772614 0.182820 F\n",
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"elements": [
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"density": 2.4203865664141495,
"density_atomic": 0.040398116683744045,
"volume": 396.0580668959329,
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"formula_full": "Rb3 Nb1 F12",
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{
"id": "mp-22034",
"created_at": "2022-09-04T14:45:16.102163Z",
"structure_string": "Pr2 Fe2 P2 O2\n1.0\n3.949546 0.000000 0.000000\n0.000000 3.949546 0.000000\n0.000000 0.000000 8.854318\nPr Fe P O\n2 2 2 2\ndirect\n0.000000 0.500000 0.858375 Pr\n0.500000 0.000000 0.141625 Pr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.346865 P\n0.500000 0.000000 0.653135 P\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Pr",
"density": 5.8604525081549195,
"density_atomic": 0.05792159581948637,
"volume": 138.11774152307777,
"volume_molar": 10.39705601131589,
"formula_full": "Pr2 Fe2 P2 O2",
"formula_reduced": "PrFePO",
"formula_anonymous": "ABCD",
"energy": -59.995113700000005,
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},
{
"id": "mp-2554",
"created_at": "2022-09-04T14:45:16.103016Z",
"structure_string": "Al3 V1\n1.0\n-1.883274 1.883274 4.155683\n1.883274 -1.883274 4.155683\n1.883274 1.883274 -4.155683\nAl V\n3 1\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 V\n",
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"density": 3.714657278013145,
"density_atomic": 0.06784698715369787,
"volume": 58.9561919815033,
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"formula_full": "Al3 V1",
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"updated_at": "2021-11-28T01:36:56.357000Z",
"spacegroup": 139
},
{
"id": "mp-1185746",
"created_at": "2022-09-04T14:45:16.114541Z",
"structure_string": "Mg16 Np1 Al12\n1.0\n-5.249662 5.249662 5.249662\n5.249662 -5.249662 5.249662\n5.249662 5.249662 -5.249662\nMg Np Al\n16 1 12\ndirect\n0.356357 0.000000 0.000000 Mg\n0.000000 0.356357 0.000000 Mg\n0.605109 0.321634 0.000000 Mg\n0.321634 0.605109 0.000000 Mg\n0.394891 0.394891 0.716525 Mg\n0.678366 0.283475 0.678366 Mg\n0.283475 0.678366 0.678366 Mg\n0.643643 0.643643 0.643643 Mg\n0.000000 0.321634 0.605109 Mg\n0.321634 0.000000 0.605109 Mg\n0.716525 0.394891 0.394891 Mg\n0.394891 0.716525 0.394891 Mg\n0.000000 0.000000 0.356357 Mg\n0.605109 0.000000 0.321634 Mg\n0.000000 0.605109 0.321634 Mg\n0.678366 0.678366 0.283475 Mg\n0.000000 0.000000 0.000000 Np\n0.637092 0.816190 0.000000 Al\n0.816190 0.637092 0.000000 Al\n0.183810 0.183810 0.820902 Al\n0.000000 0.637092 0.816190 Al\n0.637092 0.000000 0.816190 Al\n0.816190 0.000000 0.637092 Al\n0.000000 0.816190 0.637092 Al\n0.362908 0.179098 0.362908 Al\n0.179098 0.362908 0.362908 Al\n0.820902 0.183810 0.183810 Al\n0.183810 0.820902 0.183810 Al\n0.362908 0.362908 0.179098 Al\n",
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"elements": [
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"volume": 578.7007136972176,
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"formula_full": "Mg16 Np1 Al12",
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"energy": -83.31366943,
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{
"id": "mp-616463",
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"structure_string": "C16 S8 N16\n1.0\n6.878932 0.000000 0.000000\n0.000000 8.563792 0.000000\n0.000000 0.000000 12.861577\nC S N\n16 8 16\ndirect\n0.617093 0.598533 0.390568 C\n0.882907 0.598533 0.890568 C\n0.617093 0.098533 0.109432 C\n0.741712 0.825225 0.136447 C\n0.258288 0.174775 0.863553 C\n0.258288 0.674775 0.636447 C\n0.382907 0.401467 0.609432 C\n0.241712 0.174775 0.363553 C\n0.758288 0.325225 0.863553 C\n0.241712 0.674775 0.136447 C\n0.382907 0.901467 0.890568 C\n0.882907 0.098533 0.609432 C\n0.741712 0.325225 0.363553 C\n0.117093 0.401467 0.109432 C\n0.117093 0.901467 0.390568 C\n0.758288 0.825225 0.636447 C\n0.164866 0.992468 0.877831 S\n0.664866 0.507532 0.877831 S\n0.164866 0.492468 0.622169 S\n0.335134 0.992468 0.377831 S\n0.835134 0.007532 0.122169 S\n0.835134 0.507532 0.377831 S\n0.335134 0.492468 0.122169 S\n0.664866 0.007532 0.622169 S\n0.320788 0.801812 0.642896 N\n0.471770 0.668454 0.397816 N\n0.179212 0.801812 0.142896 N\n0.679212 0.698188 0.142896 N\n0.471770 0.168454 0.102184 N\n0.528230 0.831546 0.897816 N\n0.820788 0.198188 0.857104 N\n0.820788 0.698188 0.642896 N\n0.028230 0.168454 0.602184 N\n0.971770 0.831546 0.397816 N\n0.971770 0.331546 0.102184 N\n0.528230 0.331546 0.602184 N\n0.028230 0.668454 0.897816 N\n0.679212 0.198188 0.357104 N\n0.320788 0.301812 0.857104 N\n0.179212 0.301812 0.357104 N\n",
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{
"id": "mp-979429",
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"structure_string": "Y1 Ho1 Cd2\n1.0\n0.000000 3.748208 3.748208\n3.748208 0.000000 3.748208\n3.748208 3.748208 0.000000\nY Ho Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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{
"id": "mp-510471",
"created_at": "2022-09-04T14:45:16.124221Z",
"structure_string": "Gd4 Cu4 S8\n1.0\n7.067390 0.000000 0.000000\n0.000000 6.441151 0.000000\n0.000000 0.912538 6.708452\nGd Cu S\n4 4 8\ndirect\n0.949836 0.806272 0.802464 Gd\n0.449836 0.193728 0.697536 Gd\n0.050164 0.193728 0.197536 Gd\n0.550164 0.806272 0.302464 Gd\n0.844263 0.412942 0.558617 Cu\n0.344263 0.587058 0.941383 Cu\n0.155737 0.587058 0.441383 Cu\n0.655737 0.412942 0.058617 Cu\n0.383894 0.411927 0.280305 S\n0.883894 0.588073 0.219695 S\n0.616106 0.588073 0.719695 S\n0.116106 0.411927 0.780305 S\n0.772898 0.076997 0.501936 S\n0.272898 0.923003 0.998064 S\n0.227102 0.923003 0.498064 S\n0.727102 0.076997 0.001936 S\n",
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"formula_full": "Gd4 Cu4 S8",
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{
"id": "mp-1039528",
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"structure_string": "Ca2 Mg4\n1.0\n3.002277 -5.200096 0.000000\n3.002277 5.200096 0.000000\n0.000000 0.000000 5.534802\nCa Mg\n2 4\ndirect\n0.333333 0.666667 0.500000 Ca\n0.666667 0.333333 0.500000 Ca\n0.691540 0.000000 0.000000 Mg\n0.000000 0.691540 0.000000 Mg\n0.308460 0.308460 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
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{
"id": "mp-1311784",
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"structure_string": "Mg2 Ni4 O8\n1.0\n5.119015 -0.002816 2.959558\n1.706095 4.823517 2.955490\n0.003592 -0.002442 5.912896\nMg Ni O\n2 4 8\ndirect\n0.124868 0.124852 0.124899 Mg\n0.875133 0.875151 0.875103 Mg\n0.499993 0.500006 0.000000 Ni\n0.499998 0.499998 0.499995 Ni\n0.000003 0.500001 0.499995 Ni\n0.500000 0.000007 0.499995 Ni\n0.737984 0.737853 0.738011 O\n0.261659 0.261780 0.714635 O\n0.261515 0.714733 0.261561 O\n0.714595 0.261719 0.261867 O\n0.738486 0.285264 0.738442 O\n0.285406 0.738277 0.738136 O\n0.262018 0.262144 0.261992 O\n0.738343 0.738216 0.285370 O\n",
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"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.67881039024971,
"density_atomic": 0.09588981414900344,
"volume": 146.00090869135863,
"volume_molar": 6.280271594480493,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.68848141,
"energy_per_atom": -6.263462957857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.02848141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.717000Z",
"spacegroup": 227
}
]
}