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{
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"results": [
{
"id": "mp-1218539",
"created_at": "2022-09-04T14:48:15.018468Z",
"structure_string": "Sr2 Ca2 Nb2 Cr2 O12\n1.0\n-5.580322 -0.000020 0.002254\n0.001813 -0.000002 -7.914351\n-0.000021 -5.629143 -0.000002\nSr Ca Nb Cr O\n2 2 2 2 12\ndirect\n0.504141 0.249686 0.975761 Sr\n0.004130 0.749693 0.524276 Sr\n0.492947 0.751802 0.038905 Ca\n0.992924 0.251817 0.461113 Ca\n0.499966 0.499756 0.501044 Nb\n0.999951 0.999732 0.998870 Nb\n0.999995 0.500280 0.998441 Cr\n0.499992 0.000221 0.501471 Cr\n0.790433 0.460859 0.708341 O\n0.290433 0.960863 0.791677 O\n0.220453 0.529851 0.279526 O\n0.720467 0.029860 0.220493 O\n0.720861 0.467705 0.221462 O\n0.220857 0.967706 0.278554 O\n0.292953 0.540129 0.789527 O\n0.792954 0.040135 0.710495 O\n0.556807 0.749490 0.480465 O\n0.056818 0.249480 0.019564 O\n0.421456 0.250466 0.512100 O\n0.921459 0.750472 0.987916 O\n",
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"formula_full": "Sr2 Ca2 Nb2 Cr2 O12",
"formula_reduced": "SrCaNbCrO6",
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{
"id": "mp-778202",
"created_at": "2022-09-04T14:48:15.020150Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.161915 0.000000 0.000000\n0.000000 8.264316 0.000000\n0.000000 0.003690 14.313627\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.707439 0.010513 Li\n0.500000 0.658016 0.642019 Li\n0.500000 0.632689 0.348091 Li\n0.500000 0.207047 0.506554 Li\n0.500000 0.160131 0.142281 Li\n0.500000 0.134534 0.850503 Li\n0.000000 0.865835 0.493632 Mn\n0.000000 0.808022 0.820160 Mn\n0.000000 0.325663 0.685914 Mn\n0.000000 0.824266 0.183698 Fe\n0.000000 0.363553 0.996601 Fe\n0.000000 0.313079 0.320058 Fe\n0.500000 0.000348 0.331395 B\n0.000000 0.001958 0.000558 B\n0.500000 0.999802 0.666674 B\n0.500000 0.499685 0.835388 B\n0.000000 0.498120 0.499514 B\n0.500000 0.500035 0.166469 B\n0.500000 0.991011 0.569691 O\n0.500000 0.982027 0.234663 O\n0.500000 0.863144 0.388287 O\n0.500000 0.858681 0.719481 O\n0.000000 0.849341 0.042422 O\n0.500000 0.652788 0.876037 O\n0.500000 0.652391 0.208298 O\n0.000000 0.635340 0.556190 O\n0.000000 0.513926 0.402382 O\n0.500000 0.487050 0.069559 O\n0.500000 0.485410 0.738197 O\n0.500000 0.362273 0.891593 O\n0.500000 0.361191 0.221663 O\n0.000000 0.344659 0.539540 O\n0.500000 0.154273 0.371312 O\n0.500000 0.149385 0.710896 O\n0.000000 0.140452 0.056014 O\n0.000000 0.016438 0.903752 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2269132553962856,
"density_atomic": 0.09624888329132944,
"volume": 374.03031358851155,
"volume_molar": 6.256842213713771,
"formula_full": "Li6 Mn3 Fe3 B6 O18",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -280.78803814,
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"updated_at": "2021-11-28T01:38:40.157000Z",
"spacegroup": 6
},
{
"id": "mp-1521790",
"created_at": "2022-09-04T14:48:15.028628Z",
"structure_string": "Na1 Sr1 Pr1 Mn1 O6\n1.0\n0.000000 -4.208723 -4.208723\n4.208723 0.000000 -4.208723\n4.208723 -4.208723 0.000000\nNa Sr Pr Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Mn\n0.774725 0.225275 0.225275 O\n0.225275 0.774725 0.774725 O\n0.774725 0.225275 0.774725 O\n0.225275 0.774725 0.225275 O\n0.774725 0.774725 0.225275 O\n0.225275 0.225275 0.774725 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Pr",
"Mn",
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],
"chemical_system": "Mn-Na-O-Pr-Sr",
"density": 4.482104887587112,
"density_atomic": 0.06706855884926943,
"volume": 149.10116113384964,
"volume_molar": 8.979081798274837,
"formula_full": "Na1 Sr1 Pr1 Mn1 O6",
"formula_reduced": "NaSrPrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.29299084,
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"updated_at": "2021-11-28T01:38:50.406000Z",
"spacegroup": 216
},
{
"id": "mp-19762",
"created_at": "2022-09-04T14:48:15.034702Z",
"structure_string": "U1 Pb3\n1.0\n4.839177 0.000000 0.000000\n0.000000 4.839177 0.000000\n0.000000 0.000000 4.839177\nU Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Pb-U",
"density": 12.596375197740329,
"density_atomic": 0.035297623730583795,
"volume": 113.32207602785965,
"volume_molar": 17.061037326379815,
"formula_full": "U1 Pb3",
"formula_reduced": "UPb3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:40:04.657000Z",
"spacegroup": 221
},
{
"id": "mp-1184743",
"created_at": "2022-09-04T14:48:15.040752Z",
"structure_string": "Gd1 Ho3\n1.0\n-2.504181 2.504181 5.077254\n2.504181 -2.504181 5.077254\n2.504181 2.504181 -5.077254\nGd Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
"nsites": 4,
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"elements": [
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"Ho"
],
"chemical_system": "Gd-Ho",
"density": 8.501658612026882,
"density_atomic": 0.03140795625648125,
"volume": 127.35626499653483,
"volume_molar": 19.17393386192484,
"formula_full": "Gd1 Ho3",
"formula_reduced": "GdHo3",
"formula_anonymous": "AB3",
"energy": -27.73417105,
"energy_per_atom": -6.9335427625,
"energy_above_hull": null,
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"energy_uncorrected": -27.73417105,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:38.244000Z",
"spacegroup": 139
},
{
"id": "mp-752818",
"created_at": "2022-09-04T14:48:15.060853Z",
"structure_string": "Li4 Co7 O3 F13\n1.0\n4.362300 -4.365965 0.022035\n-4.285953 0.097144 -4.329894\n8.573370 4.236520 -4.431406\nLi Co O F\n4 7 3 13\ndirect\n0.840333 0.718098 0.061168 Li\n0.689462 0.779671 0.441000 Li\n0.313765 0.208120 0.559496 Li\n0.173844 0.295150 0.942417 Li\n0.228246 0.737223 0.249844 Co\n0.234427 0.235379 0.228846 Co\n0.981111 0.488292 0.499566 Co\n0.497852 0.008783 0.998706 Co\n0.770399 0.273088 0.252988 Co\n0.246435 0.753154 0.748518 Co\n0.741570 0.744661 0.750860 Co\n0.172728 0.909169 0.132972 O\n0.132263 0.378259 0.141657 O\n0.894817 0.603031 0.373783 O\n0.622007 0.902689 0.135696 F\n0.622279 0.373182 0.126922 F\n0.113447 0.869689 0.629029 F\n0.360149 0.589103 0.366063 F\n0.603965 0.848747 0.636476 F\n0.138178 0.417636 0.616013 F\n0.385695 0.133326 0.360059 F\n0.634685 0.403149 0.624633 F\n0.893241 0.119443 0.372314 F\n0.370363 0.632721 0.872796 F\n0.357299 0.092482 0.877429 F\n0.889594 0.652088 0.866267 F\n0.841843 0.083665 0.884480 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.783329889932974,
"density_atomic": 0.08366422323703403,
"volume": 322.7185881294172,
"volume_molar": 7.197988013273391,
"formula_full": "Li4 Co7 O3 F13",
"formula_reduced": "Li4Co7O3F13",
"formula_anonymous": "A3B4C7D13",
"energy": -159.00309153,
"energy_per_atom": -5.88900339,
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"updated_at": "2021-11-28T01:38:41.567000Z",
"spacegroup": 1
},
{
"id": "mp-759478",
"created_at": "2022-09-04T14:48:15.107855Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.129611 0.000000 0.000000\n0.000000 9.585883 0.000000\n0.000000 0.013774 14.309572\nFe O F\n12 12 12\ndirect\n0.000000 0.994498 0.004305 Fe\n0.000000 0.988391 0.328554 Fe\n0.000000 0.993080 0.669970 Fe\n0.500000 0.772595 0.165093 Fe\n0.500000 0.754840 0.481748 Fe\n0.500000 0.776825 0.833135 Fe\n0.000000 0.500455 0.342674 Fe\n0.000000 0.487751 0.996885 Fe\n0.000000 0.485314 0.663294 Fe\n0.500000 0.216678 0.171456 Fe\n0.500000 0.269486 0.496854 Fe\n0.500000 0.271551 0.831108 Fe\n0.500000 0.900257 0.271116 O\n0.500000 0.907137 0.937589 O\n0.000000 0.843474 0.101672 O\n0.000000 0.848569 0.770044 O\n0.000000 0.851415 0.433971 O\n0.500000 0.594256 0.395960 O\n0.500000 0.402580 0.940476 O\n0.500000 0.404557 0.600767 O\n0.000000 0.341499 0.431759 O\n0.000000 0.351090 0.769610 O\n0.000000 0.146426 0.235653 O\n0.500000 0.094108 0.062586 O\n0.500000 0.899338 0.596839 F\n0.000000 0.646602 0.228652 F\n0.000000 0.658319 0.566859 F\n0.000000 0.652140 0.901497 F\n0.500000 0.594976 0.066631 F\n0.500000 0.600770 0.732993 F\n0.500000 0.401099 0.263556 F\n0.000000 0.346490 0.105798 F\n0.000000 0.153186 0.895088 F\n0.000000 0.148584 0.567565 F\n0.500000 0.096698 0.404836 F\n0.500000 0.104967 0.733409 F\n",
"nsites": 36,
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],
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"density": 4.216690669079795,
"density_atomic": 0.08385971325690847,
"volume": 429.2883746181218,
"volume_molar": 7.181208384949835,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.6493701,
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"updated_at": "2021-11-28T01:40:09.183000Z",
"spacegroup": 6
},
{
"id": "mp-1180241",
"created_at": "2022-09-04T14:48:15.030388Z",
"structure_string": "Na2 Pt1 O6\n1.0\n5.141187 3.166323 0.000000\n-5.141187 3.166323 0.000000\n0.000000 1.083636 3.701722\nNa Pt O\n2 1 6\ndirect\n0.656011 0.343989 0.500000 Na\n0.343989 0.656011 0.500000 Na\n0.000000 0.000000 0.500000 Pt\n0.916191 0.216170 0.820454 O\n0.216170 0.916191 0.820454 O\n0.695862 0.695862 0.734098 O\n0.083809 0.783830 0.179546 O\n0.783830 0.083809 0.179546 O\n0.304138 0.304138 0.265902 O\n",
"nsites": 9,
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"elements": [
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"Pt",
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],
"chemical_system": "Na-O-Pt",
"density": 4.644124167167126,
"density_atomic": 0.07467755620461025,
"volume": 120.51813767634218,
"volume_molar": 8.064190991333243,
"formula_full": "Na2 Pt1 O6",
"formula_reduced": "Na2PtO6",
"formula_anonymous": "AB2C6",
"energy": -45.09010798,
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"updated_at": "2021-11-28T01:38:41.715000Z",
"spacegroup": 12
},
{
"id": "mp-1203744",
"created_at": "2022-09-04T14:48:15.089684Z",
"structure_string": "B20 Pb8 O42\n1.0\n11.454815 0.000000 0.000000\n0.000000 6.665526 0.000000\n0.000000 6.491264 11.425267\nB Pb O\n20 8 42\ndirect\n0.219872 0.217903 0.460251 B\n0.719872 0.782097 0.039749 B\n0.780128 0.782097 0.539749 B\n0.280128 0.217903 0.960251 B\n0.009493 0.737284 0.759080 B\n0.509493 0.262716 0.740920 B\n0.990507 0.262716 0.240920 B\n0.490507 0.737284 0.259080 B\n0.808973 0.484346 0.225821 B\n0.308973 0.515654 0.274179 B\n0.191027 0.515654 0.774179 B\n0.691027 0.484346 0.725821 B\n0.786546 0.845438 0.711384 B\n0.286546 0.154562 0.788616 B\n0.213454 0.154562 0.288616 B\n0.713454 0.845438 0.211384 B\n0.201451 0.947814 0.682756 B\n0.701451 0.052186 0.817244 B\n0.798549 0.052186 0.317244 B\n0.298549 0.947814 0.182756 B\n0.268982 0.643418 0.523146 Pb\n0.768982 0.356582 0.976854 Pb\n0.731018 0.356582 0.476854 Pb\n0.231018 0.643418 0.023146 Pb\n0.481908 0.693762 0.824782 Pb\n0.981908 0.306238 0.675218 Pb\n0.518092 0.306238 0.175218 Pb\n0.018092 0.693762 0.324782 Pb\n0.768232 0.261840 0.321910 O\n0.268232 0.738160 0.178090 O\n0.231768 0.738160 0.678090 O\n0.731768 0.261840 0.821910 O\n0.305655 0.336281 0.238092 O\n0.805655 0.663719 0.261908 O\n0.694345 0.663719 0.761908 O\n0.194345 0.336281 0.738092 O\n0.224536 0.160959 0.574153 O\n0.724536 0.839041 0.925847 O\n0.775464 0.839041 0.425847 O\n0.275464 0.160959 0.074153 O\n0.262370 0.949096 0.780522 O\n0.762370 0.050904 0.719478 O\n0.737630 0.050904 0.219478 O\n0.237630 0.949096 0.280522 O\n0.931994 0.468584 0.197510 O\n0.431994 0.531416 0.302490 O\n0.068006 0.531416 0.802490 O\n0.568006 0.468584 0.697510 O\n0.069480 0.944540 0.703897 O\n0.569480 0.055460 0.796103 O\n0.930520 0.055460 0.296103 O\n0.430520 0.944540 0.203897 O\n0.734791 0.549703 0.120662 O\n0.234791 0.450297 0.379338 O\n0.265209 0.450297 0.879338 O\n0.765209 0.549703 0.620662 O\n0.795585 0.933575 0.581356 O\n0.295585 0.066425 0.918644 O\n0.204415 0.066425 0.418644 O\n0.704415 0.933575 0.081356 O\n0.437427 0.627067 0.011956 O\n0.937427 0.372933 0.488044 O\n0.562573 0.372933 0.988044 O\n0.062573 0.627067 0.511956 O\n0.892310 0.724640 0.775007 O\n0.392310 0.275360 0.724993 O\n0.107690 0.275360 0.224993 O\n0.607690 0.724640 0.275007 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 70,
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"elements": [
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],
"chemical_system": "B-O-Pb",
"density": 4.846002436805331,
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"volume": 872.3461814299026,
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"formula_full": "B20 Pb8 O42",
"formula_reduced": "B10Pb4O21",
"formula_anonymous": "A4B10C21",
"energy": -534.7177405900001,
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},
{
"id": "mp-757339",
"created_at": "2022-09-04T14:48:15.068069Z",
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{
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"formula_reduced": "InPF3",
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},
{
"id": "mp-1225827",
"created_at": "2022-09-04T14:48:15.111204Z",
"structure_string": "La2 Ti3 O9\n1.0\n3.847327 0.000000 0.000000\n0.000000 3.703792 0.000000\n1.923664 1.851897 13.670807\nLa Ti O\n2 3 9\ndirect\n0.400907 0.400907 0.198185 La\n0.599093 0.599093 0.801815 La\n0.179452 0.179452 0.641095 Ti\n0.820548 0.820548 0.358905 Ti\n0.000000 0.000000 0.000000 Ti\n0.653518 0.153518 0.692964 O\n0.151609 0.651609 0.696783 O\n0.346482 0.846482 0.307036 O\n0.848391 0.348391 0.303217 O\n0.241445 0.241445 0.517111 O\n0.758555 0.758555 0.482889 O\n0.068899 0.068899 0.862201 O\n0.931101 0.931101 0.137799 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "La2 Ti3 O9",
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]
}