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{
"id": "mp-1196484",
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"structure_string": "Pr4 Er11 S22\n1.0\n1.974079 19.588098 0.000000\n-1.974079 19.588098 0.000000\n0.000000 0.281057 11.359456\nPr Er S\n4 11 22\ndirect\n0.104152 0.104152 0.987422 Pr\n0.895848 0.895848 0.012578 Pr\n0.367168 0.367168 0.652180 Pr\n0.632832 0.632832 0.347820 Pr\n0.798000 0.798000 0.942213 Er\n0.202000 0.202000 0.057787 Er\n0.461808 0.461808 0.728522 Er\n0.538192 0.538192 0.271478 Er\n0.657674 0.657674 0.698061 Er\n0.342326 0.342326 0.301939 Er\n0.264108 0.264108 0.647981 Er\n0.735892 0.735892 0.352019 Er\n0.069340 0.069340 0.640102 Er\n0.930660 0.930660 0.359898 Er\n0.000000 0.000000 0.000000 Er\n0.087254 0.087254 0.247533 S\n0.912746 0.912746 0.752467 S\n0.188827 0.188827 0.307757 S\n0.811173 0.811173 0.692243 S\n0.279998 0.279998 0.409944 S\n0.720002 0.720002 0.590056 S\n0.445784 0.445784 0.504547 S\n0.554216 0.554216 0.495453 S\n0.134367 0.134367 0.546643 S\n0.865633 0.865633 0.453357 S\n0.592901 0.592901 0.787553 S\n0.407099 0.407099 0.212447 S\n0.453232 0.453232 0.968522 S\n0.546768 0.546768 0.031478 S\n0.350584 0.350584 0.908164 S\n0.649416 0.649416 0.091836 S\n0.168373 0.168373 0.848389 S\n0.831627 0.831627 0.151611 S\n0.007774 0.007774 0.761271 S\n0.992226 0.992226 0.238729 S\n0.255250 0.255250 0.880764 S\n0.744750 0.744750 0.119236 S\n",
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{
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"structure_string": "Sr12 Ti6 Fe2 O28\n1.0\n3.937413 -0.000017 -0.000001\n-0.000017 3.937412 0.000000\n-0.000013 -0.000004 40.874563\nSr Ti Fe O\n12 6 2 28\ndirect\n0.500000 0.500000 0.092559 Sr\n0.500000 0.499999 0.592668 Sr\n0.000001 0.000005 0.341788 Sr\n0.000001 0.000001 0.841872 Sr\n0.000000 0.999999 0.158949 Sr\n0.000001 0.999999 0.659036 Sr\n0.500001 0.499999 0.407792 Sr\n0.499999 0.500002 0.907909 Sr\n0.500000 0.500004 0.000156 Sr\n0.500001 0.500003 0.500164 Sr\n0.000000 0.000001 0.248682 Sr\n0.999999 0.000001 0.748537 Sr\n0.000002 0.000001 0.451083 Ti\n0.000001 0.000001 0.951189 Ti\n0.000000 0.000001 0.049184 Ti\n0.000000 0.000001 0.549204 Ti\n0.500000 0.500001 0.298610 Ti\n0.499999 0.500001 0.798628 Ti\n0.499999 0.499983 0.701294 Fe\n0.500002 0.500000 0.201267 Fe\n0.500001 0.500000 0.153321 O\n0.500001 0.500001 0.653349 O\n0.999999 0.000000 0.402799 O\n0.999997 0.999996 0.902894 O\n0.000001 0.999999 0.097167 O\n0.000001 0.999999 0.597177 O\n0.500001 0.499998 0.346584 O\n0.500000 0.499999 0.846641 O\n0.999999 0.000000 0.500033 O\n0.999998 0.999998 0.000009 O\n0.499999 0.500000 0.249482 O\n0.500000 0.499998 0.749493 O\n0.000000 0.500001 0.201976 O\n0.000001 0.500000 0.701954 O\n0.500000 0.000000 0.201977 O\n0.499999 0.000000 0.701954 O\n0.499999 0.000002 0.451732 O\n0.499999 0.000001 0.951785 O\n0.999999 0.500002 0.451732 O\n0.000000 0.499999 0.951785 O\n0.499999 0.000001 0.048323 O\n0.500000 0.000001 0.548352 O\n0.000000 0.500001 0.048323 O\n0.999999 0.500000 0.548352 O\n0.000000 0.500002 0.298056 O\n0.000001 0.500001 0.798060 O\n0.500001 0.000001 0.298057 O\n0.500000 0.000000 0.798060 O\n",
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"volume": 633.6872279342233,
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"formula_full": "Sr12 Ti6 Fe2 O28",
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"spacegroup": 99
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{
"id": "mp-1219684",
"created_at": "2022-09-04T14:39:05.814005Z",
"structure_string": "Pr2 Co2 Ni2\n1.0\n-3.660127 -0.023629 -3.630497\n3.660127 -3.630497 -0.023629\n-3.660127 -3.630497 -0.023629\nPr Co Ni\n2 2 2\ndirect\n0.500000 0.749508 0.750492 Pr\n0.000000 0.000492 0.999508 Pr\n0.750000 0.375000 0.875000 Co\n0.250000 0.375000 0.375000 Co\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
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{
"id": "mp-1026812",
"created_at": "2022-09-04T14:39:06.153998Z",
"structure_string": "Rb1 Ce1 Mg14\n1.0\n6.739913 0.000000 -0.000000\n-3.369956 5.836935 -0.000000\n0.000000 0.000000 10.531829\nRb Ce Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 Ce\n0.172957 0.836478 0.125000 Mg\n0.173480 0.836739 0.625000 Mg\n0.663522 0.327043 0.125000 Mg\n0.663261 0.326520 0.625000 Mg\n0.663522 0.836478 0.125000 Mg\n0.663261 0.836739 0.625000 Mg\n0.341323 0.158677 0.365935 Mg\n0.341323 0.158677 0.884065 Mg\n0.341323 0.682648 0.365935 Mg\n0.341323 0.682648 0.884065 Mg\n0.817352 0.158677 0.365935 Mg\n0.817352 0.158677 0.884065 Mg\n0.833333 0.666667 0.370668 Mg\n0.833333 0.666667 0.879332 Mg\n",
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{
"id": "mp-7558",
"created_at": "2022-09-04T14:39:06.200471Z",
"structure_string": "Ta3 Ge6\n1.0\n2.504620 -4.338129 0.000000\n2.504620 4.338129 0.000000\n0.000000 0.000000 6.807668\nTa Ge\n3 6\ndirect\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.833333 Ta\n0.000000 0.500000 0.166667 Ta\n0.164277 0.328553 0.500000 Ge\n0.835723 0.164277 0.833333 Ge\n0.328553 0.164277 0.166667 Ge\n0.671447 0.835723 0.166667 Ge\n0.164277 0.835723 0.833333 Ge\n0.835723 0.671447 0.500000 Ge\n",
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"spacegroup": 180
},
{
"id": "mp-1186125",
"created_at": "2022-09-04T14:39:06.202898Z",
"structure_string": "Na1 Cd2 Pd1\n1.0\n0.000000 3.412713 3.412713\n3.412713 0.000000 3.412713\n3.412713 3.412713 0.000000\nNa Cd Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Na1 Cd2 Pd1",
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{
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"created_at": "2022-09-04T14:39:06.212919Z",
"structure_string": "Fe2 Mo6 S8\n1.0\n6.491000 0.000000 0.000000\n-0.671425 6.478985 0.000000\n-0.148605 -0.859534 6.469550\nFe Mo S\n2 6 8\ndirect\n0.997102 0.147676 0.905151 Fe\n0.002898 0.852324 0.094849 Fe\n0.779437 0.590465 0.450126 Mo\n0.220563 0.409535 0.549874 Mo\n0.457245 0.781590 0.598061 Mo\n0.542755 0.218410 0.401939 Mo\n0.583686 0.462992 0.777321 Mo\n0.416314 0.537008 0.222679 Mo\n0.735536 0.359958 0.120520 S\n0.264464 0.640042 0.879480 S\n0.796479 0.813329 0.785691 S\n0.203521 0.186671 0.214309 S\n0.641578 0.860022 0.268911 S\n0.358422 0.139978 0.731089 S\n0.144370 0.723468 0.385294 S\n0.855630 0.276532 0.614706 S\n",
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"formula_full": "Fe2 Mo6 S8",
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{
"id": "mp-1211067",
"created_at": "2022-09-04T14:39:06.291229Z",
"structure_string": "Li2 Tm4 Br10\n1.0\n3.330217 9.171285 0.000000\n-3.330217 9.171285 0.000000\n0.000000 2.225775 7.672344\nLi Tm Br\n2 4 10\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.172711 0.725261 0.968646 Tm\n0.827289 0.274739 0.031354 Tm\n0.274739 0.827289 0.531354 Tm\n0.725261 0.172711 0.468646 Tm\n0.111198 0.888802 0.250000 Br\n0.888802 0.111198 0.750000 Br\n0.870831 0.742718 0.108488 Br\n0.129169 0.257282 0.891512 Br\n0.257282 0.129169 0.391512 Br\n0.742718 0.870831 0.608488 Br\n0.672299 0.510942 0.321060 Br\n0.327701 0.489058 0.678940 Br\n0.489058 0.327701 0.178940 Br\n0.510942 0.672299 0.821060 Br\n",
"nsites": 16,
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"volume": 468.6631264439802,
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"formula_full": "Li2 Tm4 Br10",
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"updated_at": "2021-11-28T01:34:33.375000Z",
"spacegroup": 15
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{
"id": "mp-1245623",
"created_at": "2022-09-04T14:39:06.298117Z",
"structure_string": "Li2 Mn4 N6\n1.0\n5.464041 -0.012166 0.000000\n-2.743021 4.750514 0.000000\n0.000000 0.000000 4.951892\nLi Mn N\n2 4 6\ndirect\n0.000000 0.665564 0.461128 Li\n0.000000 0.334436 0.961128 Li\n0.338108 0.330702 0.489606 Mn\n0.661891 0.992594 0.489606 Mn\n0.661891 0.669298 0.989606 Mn\n0.338108 0.007406 0.989606 Mn\n0.380607 0.337417 0.855966 N\n0.619393 0.956809 0.855966 N\n0.619393 0.662583 0.355966 N\n0.380607 0.043191 0.355966 N\n0.000000 0.719278 0.919727 N\n0.000000 0.280722 0.419727 N\n",
"nsites": 12,
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"elements": [
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"density": 4.109266256488768,
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"volume": 128.37102429538703,
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"formula_full": "Li2 Mn4 N6",
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"energy": -96.37314636,
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{
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"created_at": "2022-09-04T14:39:06.170028Z",
"structure_string": "Rb1 Co2 S2\n1.0\n-1.880101 1.880101 6.644316\n1.880101 -1.880101 6.644316\n1.880101 1.880101 -6.644316\nRb Co S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.339535 0.339535 0.000000 S\n0.660465 0.660465 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:39:06.176424Z",
"structure_string": "Pt1 Br6 N4\n1.0\n0.000000 5.557518 4.754525\n0.000000 -5.557518 4.754525\n5.958355 0.000000 4.754525\nPt Br N\n1 6 4\ndirect\n0.250000 0.750000 0.500000 Pt\n0.034395 0.534395 0.931211 Br\n0.465605 0.965605 0.068790 Br\n0.119669 0.119669 0.760662 Br\n0.880331 0.880331 0.239338 Br\n0.978114 0.478114 0.500000 Br\n0.521886 0.021886 0.500000 Br\n0.415170 0.584830 0.500000 N\n0.882603 0.117397 0.000000 N\n0.084830 0.915170 0.500000 N\n0.117397 0.882603 0.000000 N\n",
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"formula_full": "Pt1 Br6 N4",
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"total_magnetization": 0.000223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.275000Z",
"spacegroup": 22
},
{
"id": "mp-22759",
"created_at": "2022-09-04T14:39:06.286760Z",
"structure_string": "Co4 B4 W4\n1.0\n3.259722 0.000000 0.000000\n0.000000 5.745631 0.000000\n0.000000 0.000000 6.634388\nCo B W\n4 4 4\ndirect\n0.250000 0.142818 0.442063 Co\n0.250000 0.642818 0.057937 Co\n0.750000 0.857182 0.557937 Co\n0.750000 0.357182 0.942063 Co\n0.250000 0.269541 0.126047 B\n0.250000 0.769541 0.373953 B\n0.750000 0.730459 0.873953 B\n0.750000 0.230459 0.626047 B\n0.250000 0.027729 0.825203 W\n0.250000 0.527729 0.674797 W\n0.750000 0.972271 0.174797 W\n0.750000 0.472271 0.325203 W\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"B",
"W"
],
"chemical_system": "B-Co-W",
"density": 13.555392881469277,
"density_atomic": 0.09657441468407024,
"volume": 124.25651285856954,
"volume_molar": 6.235751756508797,
"formula_full": "Co4 B4 W4",
"formula_reduced": "CoBW",
"formula_anonymous": "ABC",
"energy": -112.17840453,
"energy_per_atom": -9.3482003775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.17840453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.478000Z",
"spacegroup": 62
}
]
}