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{
"id": "mp-1191252",
"created_at": "2022-09-04T14:48:28.364955Z",
"structure_string": "La4 P4 O16\n1.0\n5.281113 0.000000 0.000000\n0.000000 7.422097 0.000000\n0.000000 0.000000 9.220671\nLa P O\n4 4 16\ndirect\n0.250000 0.979461 0.306926 La\n0.250000 0.479461 0.193074 La\n0.750000 0.020539 0.693074 La\n0.750000 0.520539 0.806926 La\n0.750000 0.245198 0.080205 P\n0.750000 0.745198 0.419795 P\n0.250000 0.754802 0.919795 P\n0.250000 0.254802 0.580205 P\n0.250000 0.041348 0.584084 O\n0.250000 0.541348 0.915916 O\n0.750000 0.958652 0.415916 O\n0.750000 0.458652 0.084084 O\n0.507496 0.182110 0.157796 O\n0.992504 0.682110 0.342204 O\n0.007496 0.817890 0.842204 O\n0.492504 0.317890 0.657796 O\n0.492504 0.817890 0.842204 O\n0.007496 0.317890 0.657796 O\n0.992504 0.182110 0.157796 O\n0.507496 0.682110 0.342204 O\n0.250000 0.304673 0.416729 O\n0.250000 0.804673 0.083271 O\n0.750000 0.695327 0.583271 O\n0.750000 0.195327 0.916729 O\n",
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"spacegroup": 62
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{
"id": "mp-1111894",
"created_at": "2022-09-04T14:48:28.366329Z",
"structure_string": "Na3 Gd1 Cl6\n1.0\n0.000000 5.348457 5.348457\n5.348457 0.000000 5.348457\n5.348457 5.348457 0.000000\nNa Gd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Gd\n0.752457 0.247543 0.247543 Cl\n0.247543 0.247543 0.752457 Cl\n0.247543 0.752457 0.752457 Cl\n0.247543 0.752457 0.247543 Cl\n0.752457 0.247543 0.752457 Cl\n0.752457 0.752457 0.247543 Cl\n",
"nsites": 10,
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"density": 2.3819688172662343,
"density_atomic": 0.03268018291508268,
"volume": 305.99583931290556,
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"formula_full": "Na3 Gd1 Cl6",
"formula_reduced": "Na3GdCl6",
"formula_anonymous": "AB3C6",
"energy": -51.31466241,
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"updated_at": "2021-11-28T01:39:41.358000Z",
"spacegroup": 225
},
{
"id": "mp-729083",
"created_at": "2022-09-04T14:48:28.368195Z",
"structure_string": "Ca4 B12 O24\n1.0\n4.463010 0.000000 0.000000\n0.000000 7.028767 0.000000\n0.000000 0.000000 13.717413\nCa B O\n4 12 24\ndirect\n0.994038 0.273680 0.409162 Ca\n0.494038 0.726320 0.590838 Ca\n0.494038 0.773680 0.090838 Ca\n0.994038 0.226320 0.909162 Ca\n0.343726 0.402911 0.231085 B\n0.843726 0.597089 0.768915 B\n0.843726 0.902911 0.268915 B\n0.343726 0.097089 0.731085 B\n0.542551 0.285842 0.074211 B\n0.042551 0.714158 0.925789 B\n0.042551 0.785842 0.425789 B\n0.542551 0.214158 0.574211 B\n0.050288 0.155282 0.145885 B\n0.550288 0.844718 0.854115 B\n0.550288 0.655282 0.354115 B\n0.050288 0.344718 0.645885 B\n0.485190 0.445725 0.144754 O\n0.985190 0.554275 0.855246 O\n0.985190 0.945725 0.355246 O\n0.485190 0.054275 0.644754 O\n0.109200 0.274907 0.233243 O\n0.609200 0.725093 0.766757 O\n0.609200 0.774907 0.266757 O\n0.109200 0.225093 0.733243 O\n0.347094 0.116799 0.096461 O\n0.847094 0.883201 0.903539 O\n0.847094 0.616799 0.403539 O\n0.347094 0.383201 0.596461 O\n0.422388 0.472668 0.321259 O\n0.922388 0.527332 0.678741 O\n0.922388 0.972668 0.178741 O\n0.422388 0.027332 0.821259 O\n0.858493 0.238807 0.073387 O\n0.358493 0.761193 0.926613 O\n0.358493 0.738807 0.426613 O\n0.858493 0.261193 0.573387 O\n0.452032 0.321974 0.974578 O\n0.952032 0.678026 0.025422 O\n0.952032 0.821974 0.525422 O\n0.452032 0.178026 0.474578 O\n",
"nsites": 40,
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"elements": [
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"B",
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],
"chemical_system": "B-Ca-O",
"density": 2.6010508649950363,
"density_atomic": 0.09295671548153359,
"volume": 430.3078028606362,
"volume_molar": 6.478435397382706,
"formula_full": "Ca4 B12 O24",
"formula_reduced": "Ca(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -320.45249120999995,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.416000Z",
"spacegroup": 33
},
{
"id": "mp-758426",
"created_at": "2022-09-04T14:48:28.384475Z",
"structure_string": "Li4 Mn12 O24\n1.0\n-2.888742 2.888742 12.250221\n2.888742 -2.888742 12.250221\n2.888742 2.888742 -12.250221\nLi Mn O\n4 12 24\ndirect\n0.081915 0.581915 0.500000 Li\n0.668085 0.668085 0.000000 Li\n0.331915 0.331915 0.000000 Li\n0.418085 0.918085 0.500000 Li\n0.711532 0.458462 0.253070 Mn\n0.205392 0.458462 0.746930 Mn\n0.541538 0.794608 0.253070 Mn\n0.541538 0.288468 0.746930 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.208462 0.455392 0.246930 Mn\n0.208462 0.961532 0.753070 Mn\n0.038468 0.791538 0.246930 Mn\n0.544608 0.791538 0.753070 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.463175 0.686332 0.223157 O\n0.463175 0.240019 0.776843 O\n0.313668 0.536825 0.776843 O\n0.759981 0.536825 0.223157 O\n0.327169 0.046924 0.280244 O\n0.766680 0.046924 0.719756 O\n0.621142 0.345105 0.723963 O\n0.621142 0.897178 0.276037 O\n0.128858 0.352822 0.223963 O\n0.128858 0.904895 0.776037 O\n0.983320 0.203076 0.780244 O\n0.422831 0.203076 0.219756 O\n0.990019 0.713175 0.276843 O\n0.436332 0.713175 0.723157 O\n0.286825 0.009981 0.723157 O\n0.286825 0.563668 0.276843 O\n0.796924 0.577169 0.780244 O\n0.796924 0.016680 0.219756 O\n0.647178 0.871142 0.776037 O\n0.095105 0.871142 0.223963 O\n0.102822 0.378858 0.723963 O\n0.654895 0.378858 0.276037 O\n0.953076 0.233320 0.280244 O\n0.953076 0.672831 0.719756 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.3493026709318405,
"density_atomic": 0.09782245655938795,
"volume": 408.9040636156589,
"volume_molar": 6.156194571073732,
"formula_full": "Li4 Mn12 O24",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -313.08272821,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:37.701000Z",
"spacegroup": 141
},
{
"id": "mp-1022464",
"created_at": "2022-09-04T14:48:28.385547Z",
"structure_string": "Mg12 Fe2 Cu2\n1.0\n4.799248 0.000000 0.000000\n0.000000 6.025916 0.000000\n0.000000 0.000000 10.385772\nMg Fe Cu\n12 2 2\ndirect\n0.000000 0.760756 0.410610 Mg\n0.000000 0.239244 0.410610 Mg\n0.000000 0.000000 0.665349 Mg\n0.500000 0.737514 0.591699 Mg\n0.500000 0.262486 0.591699 Mg\n0.500000 0.000000 0.834646 Mg\n0.000000 0.260756 0.910610 Mg\n0.000000 0.739244 0.910610 Mg\n0.000000 0.500000 0.165349 Mg\n0.500000 0.237514 0.091699 Mg\n0.500000 0.762486 0.091699 Mg\n0.500000 0.500000 0.334646 Mg\n0.000000 0.000000 0.170464 Fe\n0.000000 0.500000 0.670464 Fe\n0.500000 0.000000 0.324922 Cu\n0.500000 0.500000 0.824922 Cu\n",
"nsites": 16,
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"elements": [
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"Cu"
],
"chemical_system": "Cu-Fe-Mg",
"density": 2.9325940636078913,
"density_atomic": 0.05327027422139335,
"volume": 300.35512739249987,
"volume_molar": 11.304880344658535,
"formula_full": "Mg12 Fe2 Cu2",
"formula_reduced": "Mg6FeCu",
"formula_anonymous": "ABC6",
"energy": -41.82468272,
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"updated_at": "2021-11-28T01:39:23.627000Z",
"spacegroup": 38
},
{
"id": "mp-1520388",
"created_at": "2022-09-04T14:48:28.391273Z",
"structure_string": "Ba1 Ca1 Y1 Sb1 O6\n1.0\n-0.000000 -4.214495 -4.214495\n4.214495 -0.000000 -4.214495\n4.214495 -4.214495 -0.000000\nBa Ca Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.763030 0.236970 0.236970 O\n0.236970 0.763030 0.763030 O\n0.763030 0.236970 0.763030 O\n0.236970 0.763030 0.236970 O\n0.763030 0.763030 0.236970 O\n0.236970 0.236970 0.763030 O\n",
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"volume": 149.7154515375747,
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"formula_full": "Ba1 Ca1 Y1 Sb1 O6",
"formula_reduced": "BaCaYSbO6",
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"energy": -74.1372092,
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"spacegroup": 216
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{
"id": "mp-16435",
"created_at": "2022-09-04T14:48:28.394504Z",
"structure_string": "Ba6 Sc8 Cu6 O24\n1.0\n-6.017364 6.017364 4.230559\n6.017364 -6.017364 4.230559\n6.017364 6.017364 -4.230559\nBa Sc Cu O\n6 8 6 24\ndirect\n0.277150 0.222850 0.500000 Ba\n0.222850 0.722850 0.945699 Ba\n0.777150 0.277150 0.054301 Ba\n0.722850 0.777150 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.008899 0.250000 0.758899 Sc\n0.250000 0.491101 0.241101 Sc\n0.250000 0.008899 0.758899 Sc\n0.491101 0.250000 0.241101 Sc\n0.991101 0.750000 0.241101 Sc\n0.750000 0.508899 0.758899 Sc\n0.750000 0.991101 0.241101 Sc\n0.508899 0.750000 0.758899 Sc\n0.103698 0.396302 0.500000 Cu\n0.396302 0.896302 0.292604 Cu\n0.603698 0.103698 0.707396 Cu\n0.896302 0.603698 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.262421 0.998619 0.261040 O\n0.737579 0.001381 0.738960 O\n0.998619 0.737579 0.736198 O\n0.001381 0.262421 0.263802 O\n0.237579 0.498619 0.736198 O\n0.498619 0.762421 0.261040 O\n0.501381 0.237579 0.738960 O\n0.762421 0.501381 0.263802 O\n0.122504 0.377496 0.000000 O\n0.377496 0.377496 0.254993 O\n0.122504 0.122504 0.745007 O\n0.377496 0.122504 0.000000 O\n0.877496 0.622504 0.000000 O\n0.622504 0.622504 0.745007 O\n0.877496 0.877496 0.254993 O\n0.622504 0.877496 0.000000 O\n0.614687 0.114687 0.267949 O\n0.846738 0.346738 0.732051 O\n0.114687 0.846738 0.500000 O\n0.346738 0.614687 0.500000 O\n0.653262 0.385313 0.500000 O\n0.385313 0.885313 0.732051 O\n0.153262 0.653262 0.267949 O\n0.885313 0.153262 0.500000 O\n",
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"formula_full": "Ba6 Sc8 Cu6 O24",
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{
"id": "mp-676206",
"created_at": "2022-09-04T14:48:28.398031Z",
"structure_string": "Rb4 Ag16 I20\n1.0\n11.417882 0.000000 0.000000\n-0.101459 11.703284 0.000000\n-0.020598 -0.054828 11.797249\nRb Ag I\n4 16 20\ndirect\n0.978706 0.006585 0.011164 Rb\n0.738120 0.495881 0.245323 Rb\n0.518042 0.752766 0.741854 Rb\n0.266961 0.243806 0.499033 Rb\n0.881803 0.273271 0.592851 Ag\n0.829908 0.890630 0.571996 Ag\n0.766871 0.864333 0.327014 Ag\n0.671882 0.135968 0.216558 Ag\n0.667801 0.095013 0.609020 Ag\n0.612801 0.325769 0.906783 Ag\n0.409550 0.917332 0.330834 Ag\n0.355020 0.584073 0.118342 Ag\n0.340100 0.213513 0.126372 Ag\n0.237776 0.286040 0.897937 Ag\n0.204975 0.808140 0.203862 Ag\n0.194070 0.575540 0.924563 Ag\n0.103712 0.757790 0.785275 Ag\n0.040727 0.406019 0.802624 Ag\n0.087553 0.672831 0.390388 Ag\n0.060929 0.581996 0.618601 Ag\n0.003150 0.435538 0.439247 I\n0.954460 0.745298 0.199658 I\n0.916365 0.601251 0.835094 I\n0.842195 0.092918 0.413181 I\n0.802080 0.256111 0.049964 I\n0.756274 0.954125 0.791267 I\n0.703980 0.697063 0.490229 I\n0.658755 0.334091 0.665798 I\n0.589409 0.912234 0.166881 I\n0.553806 0.552312 0.988988 I\n0.497590 0.293979 0.292982 I\n0.444874 0.995280 0.553259 I\n0.432299 0.150506 0.912983 I\n0.340380 0.662014 0.342597 I\n0.288381 0.502202 0.708585 I\n0.261498 0.813107 0.957275 I\n0.198848 0.049218 0.248168 I\n0.162140 0.411848 0.094198 I\n0.083981 0.843326 0.568481 I\n0.059729 0.180681 0.745168 I\n",
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{
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