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{
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"results": [
{
"id": "mp-1186448",
"created_at": "2022-09-04T14:43:58.925269Z",
"structure_string": "Pb3 O1\n1.0\n0.000000 3.678550 3.678550\n3.678550 0.000000 3.678550\n3.678550 3.678550 0.000000\nPb O\n3 1\ndirect\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Dy4 Ru8\n1.0\n-2.633672 -4.554200 0.000000\n-2.633672 4.554200 0.000000\n0.000000 0.000000 -8.965293\nDy Ru\n4 8\ndirect\n0.666729 0.333271 0.566644 Dy\n0.333271 0.666729 0.433356 Dy\n0.333271 0.666729 0.066644 Dy\n0.666729 0.333271 0.933356 Dy\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.171270 0.342275 0.750000 Ru\n0.171002 0.828998 0.750000 Ru\n0.657725 0.828730 0.750000 Ru\n0.828730 0.657725 0.250000 Ru\n0.828998 0.171002 0.250000 Ru\n0.342275 0.171270 0.250000 Ru\n",
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"formula_full": "Dy4 Ru8",
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},
{
"id": "mp-1392663",
"created_at": "2022-09-04T14:43:58.936133Z",
"structure_string": "Li3 Mn2 Fe2 O8\n1.0\n5.882232 0.000000 0.000000\n-2.884346 5.172396 0.000000\n-0.080961 -3.335957 4.914696\nLi Mn Fe O\n3 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.993893 0.732352 0.230565 O\n0.485475 0.272937 0.752960 O\n0.534923 0.273835 0.218779 O\n0.019148 0.262176 0.218597 O\n0.980852 0.737824 0.781403 O\n0.465077 0.726165 0.781221 O\n0.514526 0.727063 0.247040 O\n0.006107 0.267648 0.769435 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Fe-Li-Mn-O",
"density": 4.113117146281898,
"density_atomic": 0.10031380013109763,
"volume": 149.53077224067746,
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"formula_full": "Li3 Mn2 Fe2 O8",
"formula_reduced": "Li3Mn2(FeO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -75.26105419000001,
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"updated_at": "2021-11-28T01:36:12.288000Z",
"spacegroup": 2
},
{
"id": "mp-30040",
"created_at": "2022-09-04T14:43:58.937702Z",
"structure_string": "Ba2 Cd2 Sb4\n1.0\n-2.306674 2.306674 12.411294\n2.306674 -2.306674 12.411294\n2.306674 2.306674 -12.411294\nBa Cd Sb\n2 2 4\ndirect\n0.887766 0.887766 0.000000 Ba\n0.112234 0.112234 0.000000 Ba\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.674367 0.674367 0.000000 Sb\n0.325633 0.325633 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
"nsites": 8,
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"elements": [
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"Cd",
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"chemical_system": "Ba-Cd-Sb",
"density": 6.2015997744870095,
"density_atomic": 0.030285900516201517,
"volume": 264.1493191104019,
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"formula_full": "Ba2 Cd2 Sb4",
"formula_reduced": "BaCdSb2",
"formula_anonymous": "ABC2",
"energy": -27.72054409,
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"updated_at": "2021-11-28T01:36:16.884000Z",
"spacegroup": 139
},
{
"id": "mp-1093556",
"created_at": "2022-09-04T14:43:58.942734Z",
"structure_string": "Hf1 Ga1 Pd2\n1.0\n-4.838379 5.618665 7.946805\n4.838379 -5.618665 7.946805\n4.838379 5.618665 -7.946805\nHf Ga Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.000000 0.259084 0.259084 Pd\n0.000000 0.740916 0.740916 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
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"chemical_system": "Ga-Hf-Pd",
"density": 0.8859605385278712,
"density_atomic": 0.004628863989748716,
"volume": 864.1429104114043,
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"formula_full": "Hf1 Ga1 Pd2",
"formula_reduced": "HfGaPd2",
"formula_anonymous": "ABC2",
"energy": -16.31139392,
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"updated_at": "2021-11-28T01:36:23.067000Z",
"spacegroup": 71
},
{
"id": "mp-1026766",
"created_at": "2022-09-04T14:43:58.945055Z",
"structure_string": "Ba1 La1 Mg14\n1.0\n6.841539 0.000000 0.000000\n-3.420769 5.924946 -0.000000\n0.000000 0.000000 10.483552\nBa La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 La\n0.172182 0.836091 0.125000 Mg\n0.175256 0.837628 0.625000 Mg\n0.663909 0.327818 0.125000 Mg\n0.662372 0.324744 0.625000 Mg\n0.663909 0.836091 0.125000 Mg\n0.662372 0.837628 0.625000 Mg\n0.343362 0.156638 0.370086 Mg\n0.343362 0.156638 0.879914 Mg\n0.343362 0.686726 0.370086 Mg\n0.343362 0.686726 0.879914 Mg\n0.813274 0.156638 0.370086 Mg\n0.813274 0.156638 0.879914 Mg\n0.833333 0.666667 0.374499 Mg\n0.833333 0.666667 0.875501 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"La",
"Mg"
],
"chemical_system": "Ba-La-Mg",
"density": 2.409002558050977,
"density_atomic": 0.037650723445235144,
"volume": 424.9586338831656,
"volume_molar": 15.994754440135802,
"formula_full": "Ba1 La1 Mg14",
"formula_reduced": "BaLaMg14",
"formula_anonymous": "ABC14",
"energy": -28.36265056,
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"updated_at": "2021-11-28T01:36:06.609000Z",
"spacegroup": 187
},
{
"id": "mp-867815",
"created_at": "2022-09-04T14:43:59.786173Z",
"structure_string": "Ac2 Ga6\n1.0\n3.420561 -5.924586 0.000000\n3.420561 5.924586 0.000000\n0.000000 0.000000 4.704987\nAc Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.135606 0.271211 0.250000 Ga\n0.728789 0.864394 0.250000 Ga\n0.135606 0.864394 0.250000 Ga\n0.864394 0.728789 0.750000 Ga\n0.271211 0.135606 0.750000 Ga\n0.864394 0.135606 0.750000 Ga\n",
"nsites": 8,
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"elements": [
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"density": 7.596090276375485,
"density_atomic": 0.041951376540569255,
"volume": 190.69696061733674,
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"formula_full": "Ac2 Ga6",
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"formula_anonymous": "AB3",
"energy": -30.66552448,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.355000Z",
"spacegroup": 194
},
{
"id": "mp-1247052",
"created_at": "2022-09-04T14:43:58.936336Z",
"structure_string": "Ca6 Ru6 N10\n1.0\n5.961183 0.035419 -0.100052\n-0.637441 6.894727 0.175704\n-2.226306 -2.639254 7.563411\nCa Ru N\n6 6 10\ndirect\n0.814424 0.419959 0.617686 Ca\n0.185576 0.580041 0.382314 Ca\n0.665718 0.877595 0.884167 Ca\n0.334282 0.122405 0.115833 Ca\n0.644374 0.661850 0.185629 Ca\n0.355626 0.338150 0.814371 Ca\n0.921130 0.317032 0.981092 Ru\n0.078870 0.682968 0.018908 Ru\n0.699445 0.938720 0.560072 Ru\n0.300555 0.061280 0.439928 Ru\n0.127609 0.859168 0.719312 Ru\n0.872391 0.140832 0.280688 Ru\n0.962247 0.092485 0.802296 N\n0.037753 0.907515 0.197704 N\n0.856482 0.701192 0.496985 N\n0.143518 0.298808 0.503015 N\n0.734669 0.536989 0.896917 N\n0.265331 0.463011 0.103083 N\n0.380492 0.905183 0.611464 N\n0.619508 0.094817 0.388536 N\n0.310068 0.771099 0.920894 N\n0.689932 0.228901 0.079106 N\n",
"nsites": 22,
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],
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"formula_full": "Ca6 Ru6 N10",
"formula_reduced": "Ca3Ru3N5",
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{
"id": "mp-11476",
"created_at": "2022-09-04T14:43:58.939018Z",
"structure_string": "Ho1 Ir1\n1.0\n3.413424 0.000000 0.000000\n0.000000 3.413424 0.000000\n0.000000 0.000000 3.413424\nHo Ir\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "Ho1 Ir1",
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"updated_at": "2021-11-28T01:36:08.302000Z",
"spacegroup": 221
},
{
"id": "mp-1043523",
"created_at": "2022-09-04T14:43:58.939725Z",
"structure_string": "Mn4 Zn4 Si16 O40\n1.0\n7.371357 0.000000 0.000000\n0.000000 7.371357 0.000000\n0.000000 0.000000 14.964279\nMn Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.557301 Mn\n0.000000 0.500000 0.942699 Mn\n0.000000 0.500000 0.442699 Mn\n0.500000 0.000000 0.057301 Mn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.151626 0.236381 0.645804 Si\n0.848374 0.763619 0.645804 Si\n0.236381 0.151626 0.854196 Si\n0.736381 0.348374 0.645804 Si\n0.263619 0.651626 0.645804 Si\n0.348374 0.736381 0.854196 Si\n0.651626 0.263619 0.854196 Si\n0.763619 0.848374 0.854196 Si\n0.348374 0.263619 0.354196 Si\n0.651626 0.736381 0.354196 Si\n0.263619 0.348374 0.145804 Si\n0.763619 0.151626 0.354196 Si\n0.236381 0.848374 0.354196 Si\n0.151626 0.763619 0.145804 Si\n0.848374 0.236381 0.145804 Si\n0.736381 0.651626 0.145804 Si\n0.222597 0.085595 0.575176 O\n0.777403 0.914405 0.575176 O\n0.085595 0.222597 0.924824 O\n0.585595 0.277403 0.575176 O\n0.414405 0.722597 0.575176 O\n0.277403 0.585595 0.924824 O\n0.722597 0.414405 0.924824 O\n0.914405 0.777403 0.924824 O\n0.277403 0.414405 0.424824 O\n0.722597 0.585595 0.424824 O\n0.414405 0.277403 0.075176 O\n0.914405 0.222597 0.424824 O\n0.085595 0.777403 0.424824 O\n0.222597 0.914405 0.075176 O\n0.777403 0.085595 0.075176 O\n0.257915 0.065475 0.372704 O\n0.585595 0.722597 0.075176 O\n0.757915 0.565475 0.627296 O\n0.434525 0.242085 0.872704 O\n0.934525 0.257915 0.627296 O\n0.065475 0.742085 0.627296 O\n0.257915 0.934525 0.872704 O\n0.742085 0.065475 0.872704 O\n0.565475 0.757915 0.872704 O\n0.683400 0.683400 0.250000 O\n0.816600 0.183400 0.250000 O\n0.183400 0.816600 0.250000 O\n0.316600 0.316600 0.250000 O\n0.816600 0.816600 0.750000 O\n0.683400 0.316600 0.750000 O\n0.316600 0.683400 0.750000 O\n0.183400 0.183400 0.750000 O\n0.934525 0.742085 0.127296 O\n0.757915 0.434525 0.127296 O\n0.242085 0.565475 0.127296 O\n0.434525 0.757915 0.372704 O\n0.565475 0.242085 0.372704 O\n0.065475 0.257915 0.127296 O\n0.742085 0.934525 0.372704 O\n0.242085 0.434525 0.627296 O\n",
"nsites": 64,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.207750285071652,
"density_atomic": 0.07870988673343851,
"volume": 813.1125917731847,
"volume_molar": 7.651060127166463,
"formula_full": "Mn4 Zn4 Si16 O40",
"formula_reduced": "MnZn(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -509.90142929,
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"spacegroup": 130
},
{
"id": "mp-1213743",
"created_at": "2022-09-04T14:43:58.942633Z",
"structure_string": "Cs8 Tm4 Cl20\n1.0\n7.562532 0.000000 0.000000\n0.000000 9.762552 0.000000\n0.000000 0.000000 15.419799\nCs Tm Cl\n8 4 20\ndirect\n0.250000 0.664198 0.917108 Cs\n0.750000 0.335802 0.082892 Cs\n0.750000 0.835802 0.417108 Cs\n0.250000 0.164198 0.582892 Cs\n0.250000 0.975262 0.211883 Cs\n0.750000 0.024738 0.788117 Cs\n0.750000 0.524738 0.711883 Cs\n0.250000 0.475262 0.288117 Cs\n0.250000 0.674757 0.563688 Tm\n0.750000 0.325243 0.436312 Tm\n0.750000 0.825243 0.063688 Tm\n0.250000 0.174757 0.936312 Tm\n0.250000 0.521829 0.698506 Cl\n0.750000 0.478171 0.301494 Cl\n0.750000 0.978171 0.198506 Cl\n0.250000 0.021829 0.801494 Cl\n0.499473 0.829049 0.616781 Cl\n0.500527 0.170951 0.383219 Cl\n0.500527 0.670951 0.116781 Cl\n0.999473 0.170951 0.383219 Cl\n0.499473 0.329049 0.883219 Cl\n0.000527 0.829049 0.616781 Cl\n0.000527 0.329049 0.883219 Cl\n0.999473 0.670951 0.116781 Cl\n0.250000 0.784608 0.409370 Cl\n0.750000 0.215392 0.590630 Cl\n0.750000 0.715392 0.909370 Cl\n0.250000 0.284608 0.090630 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
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"volume": 1138.4377757716666,
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"formula_full": "Cs8 Tm4 Cl20",
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"formation_energy_per_atom": null,
"energy_uncorrected": -132.29729785,
"band_gap": 5.0095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.550000Z",
"spacegroup": 62
},
{
"id": "mp-766038",
"created_at": "2022-09-04T14:43:54.851477Z",
"structure_string": "Li16 V8 Si8 O40\n1.0\n5.068464 0.000000 0.000000\n0.000000 12.694509 0.000000\n0.000000 6.220954 11.537770\nLi V Si O\n16 8 8 40\ndirect\n0.724278 0.847577 0.328481 Li\n0.772048 0.345639 0.086040 Li\n0.206756 0.176439 0.173858 Li\n0.721330 0.570611 0.584127 Li\n0.221330 0.929389 0.415873 Li\n0.706756 0.323561 0.826142 Li\n0.775722 0.347577 0.328481 Li\n0.727952 0.845639 0.086040 Li\n0.272048 0.154361 0.913960 Li\n0.224278 0.652423 0.671519 Li\n0.293244 0.676439 0.173858 Li\n0.778670 0.070611 0.584127 Li\n0.278670 0.429389 0.415873 Li\n0.793244 0.823561 0.826142 Li\n0.227952 0.654361 0.913960 Li\n0.275722 0.152423 0.671519 Li\n0.736131 0.129441 0.062139 V\n0.267510 0.691836 0.437399 V\n0.763869 0.629441 0.062139 V\n0.767510 0.808164 0.562601 V\n0.232490 0.191836 0.437399 V\n0.236131 0.370559 0.937861 V\n0.732490 0.308164 0.562601 V\n0.263869 0.870559 0.937861 V\n0.223861 0.933839 0.161579 Si\n0.218999 0.408491 0.661412 Si\n0.276139 0.433839 0.161579 Si\n0.718999 0.091509 0.338588 Si\n0.281001 0.908491 0.661412 Si\n0.723861 0.566161 0.838421 Si\n0.781001 0.591509 0.338588 Si\n0.776139 0.066161 0.838421 Si\n0.903837 0.962108 0.135870 O\n0.025204 0.215271 0.001250 O\n0.394219 0.058126 0.119667 O\n0.611596 0.663682 0.392422 O\n0.279249 0.856730 0.300772 O\n0.163456 0.361474 0.094745 O\n0.796608 0.154537 0.200911 O\n0.898336 0.397665 0.642423 O\n0.975681 0.725793 0.488439 O\n0.596163 0.462108 0.135870 O\n0.474796 0.715271 0.001250 O\n0.317784 0.548123 0.597822 O\n0.817784 0.951877 0.402178 O\n0.105781 0.558126 0.119667 O\n0.475681 0.774207 0.511561 O\n0.398336 0.102335 0.357577 O\n0.888404 0.163682 0.392422 O\n0.220751 0.356730 0.300772 O\n0.296608 0.345463 0.799089 O\n0.663456 0.138526 0.905255 O\n0.336544 0.861474 0.094745 O\n0.703392 0.654537 0.200911 O\n0.779249 0.643270 0.699228 O\n0.111596 0.836318 0.607578 O\n0.601664 0.897665 0.642423 O\n0.524319 0.225793 0.488439 O\n0.894219 0.441874 0.880333 O\n0.182216 0.048123 0.597822 O\n0.682216 0.451877 0.402178 O\n0.525204 0.284729 0.998750 O\n0.403837 0.537892 0.864130 O\n0.024319 0.274207 0.511561 O\n0.101664 0.602335 0.357577 O\n0.203392 0.845463 0.799089 O\n0.836544 0.638526 0.905255 O\n0.720751 0.143270 0.699228 O\n0.388404 0.336318 0.607578 O\n0.605781 0.941874 0.880333 O\n0.974796 0.784729 0.998750 O\n0.096163 0.037892 0.864130 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.0941046406399293,
"density_atomic": 0.0969880762419342,
"volume": 742.3592960066338,
"volume_molar": 6.209155798675631,
"formula_full": "Li16 V8 Si8 O40",
"formula_reduced": "Li2VSiO5",
"formula_anonymous": "ABC2D5",
"energy": -539.9431608,
"energy_per_atom": -7.499210566666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.8631608,
"band_gap": 1.3138,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0022617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.614000Z",
"spacegroup": 14
}
]
}