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{
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{
"id": "mp-20862",
"created_at": "2022-09-04T14:46:14.402445Z",
"structure_string": "Co2 Se4\n1.0\n3.642936 0.000000 0.000000\n0.000000 4.895853 0.000000\n0.000000 0.000000 5.821293\nCo Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.218103 0.369086 Se\n0.000000 0.781897 0.630914 Se\n0.500000 0.718103 0.130914 Se\n0.500000 0.281897 0.869086 Se\n",
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"volume": 103.82438563638827,
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"formula_full": "Co2 Se4",
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{
"id": "mp-540658",
"created_at": "2022-09-04T14:46:14.455397Z",
"structure_string": "Na6 Fe10 O18\n1.0\n6.145033 6.824281 0.000000\n-6.145033 6.824281 0.000000\n0.000000 0.058156 5.412083\nNa Fe O\n6 10 18\ndirect\n0.681246 0.837219 0.263969 Na\n0.162781 0.318754 0.236031 Na\n0.318754 0.162781 0.736031 Na\n0.837219 0.681246 0.763969 Na\n0.408841 0.591159 0.250000 Na\n0.591159 0.408841 0.750000 Na\n0.565338 0.202728 0.284996 Fe\n0.797272 0.434662 0.215004 Fe\n0.434662 0.797272 0.715004 Fe\n0.202728 0.565338 0.784996 Fe\n0.300153 0.979586 0.217880 Fe\n0.020414 0.699847 0.282120 Fe\n0.699847 0.020414 0.782120 Fe\n0.979586 0.300153 0.717880 Fe\n0.936106 0.063894 0.250000 Fe\n0.063894 0.936106 0.750000 Fe\n0.723108 0.085057 0.119372 O\n0.914943 0.276892 0.380628 O\n0.276892 0.914943 0.880628 O\n0.085057 0.723108 0.619372 O\n0.432526 0.834682 0.367741 O\n0.165318 0.567474 0.132259 O\n0.567474 0.165318 0.632259 O\n0.834682 0.432526 0.867741 O\n0.377982 0.163881 0.174871 O\n0.836119 0.622018 0.325129 O\n0.622018 0.836119 0.825129 O\n0.163881 0.377982 0.674871 O\n0.133975 0.029481 0.429132 O\n0.970519 0.866025 0.070868 O\n0.866025 0.970519 0.570868 O\n0.029481 0.133975 0.929132 O\n0.595291 0.404709 0.250000 O\n0.404709 0.595291 0.750000 O\n",
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"elements": [
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"density": 3.601101400129514,
"density_atomic": 0.07490371402918143,
"volume": 453.916076668162,
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"formula_full": "Na6 Fe10 O18",
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"energy": -241.74766708,
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"updated_at": "2021-11-28T01:37:25.528000Z",
"spacegroup": 15
},
{
"id": "mp-644424",
"created_at": "2022-09-04T14:46:14.484898Z",
"structure_string": "Sr2 Co1 O3\n1.0\n2.515062 2.480849 0.000000\n-2.515062 2.480849 0.000000\n0.000000 1.055643 10.853887\nSr Co O\n2 1 3\ndirect\n0.455802 0.455802 0.708269 Sr\n0.544198 0.544198 0.291731 Sr\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 O\n0.959704 0.959704 0.689922 O\n0.040296 0.040296 0.310078 O\n",
"nsites": 6,
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"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 3.459375971314559,
"density_atomic": 0.0442982869646671,
"volume": 135.44541812160094,
"volume_molar": 13.594522887088928,
"formula_full": "Sr2 Co1 O3",
"formula_reduced": "Sr2CoO3",
"formula_anonymous": "AB2C3",
"energy": -38.76146198,
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"band_gap": 0.6313000000000001,
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"updated_at": "2021-11-28T01:37:31.220000Z",
"spacegroup": 12
},
{
"id": "mp-4472",
"created_at": "2022-09-04T14:46:14.613415Z",
"structure_string": "B2 Mo4 C2\n1.0\n1.557690 -8.770299 0.000000\n1.557690 8.770299 0.000000\n0.000000 0.000000 3.076998\nB Mo C\n2 4 2\ndirect\n0.527947 0.472053 0.750000 B\n0.472053 0.527947 0.250000 B\n0.314540 0.685461 0.250000 Mo\n0.685461 0.314539 0.750000 Mo\n0.071888 0.928112 0.250000 Mo\n0.928112 0.071888 0.750000 Mo\n0.808778 0.191222 0.750000 C\n0.191222 0.808778 0.250000 C\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.481290426631558,
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"formula_full": "B2 Mo4 C2",
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"energy": -77.15853903,
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"updated_at": "2021-11-28T01:37:24.711000Z",
"spacegroup": 63
},
{
"id": "mp-1034688",
"created_at": "2022-09-04T14:46:14.396960Z",
"structure_string": "Hf1 Mg14 Ni1 O16\n1.0\n8.679255 0.000000 0.000000\n0.000000 8.679255 0.000000\n0.000000 -0.000000 4.255637\nHf Mg Ni O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.243790 0.500000 Mg\n-0.000000 0.756210 0.500000 Mg\n0.500000 0.237667 0.500000 Mg\n0.500000 0.762333 0.500000 Mg\n0.243790 -0.000000 0.500000 Mg\n0.237667 0.500000 0.500000 Mg\n0.756210 -0.000000 0.500000 Mg\n0.762333 0.500000 0.500000 Mg\n0.237932 0.237932 0.000000 Mg\n0.237932 0.762068 0.000000 Mg\n0.762068 0.237932 0.000000 Mg\n0.762068 0.762068 -0.000000 Mg\n-0.000000 -0.000000 0.000000 Ni\n0.267639 -0.000000 0.000000 O\n0.252998 0.500000 0.000000 O\n0.732361 -0.000000 -0.000000 O\n0.747002 0.500000 0.000000 O\n0.250493 0.250493 0.500000 O\n0.250493 0.749507 0.500000 O\n0.749507 0.250493 0.500000 O\n0.749507 0.749507 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.267639 -0.000000 O\n-0.000000 0.732361 0.000000 O\n0.500000 0.252998 0.000000 O\n0.500000 0.747002 -0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Ni",
"O"
],
"chemical_system": "Hf-Mg-Ni-O",
"density": 4.317138134803249,
"density_atomic": 0.09982067575381479,
"volume": 320.5748684663365,
"volume_molar": 6.0329593188211375,
"formula_full": "Hf1 Mg14 Ni1 O16",
"formula_reduced": "HfMg14NiO16",
"formula_anonymous": "ABC14D16",
"energy": -208.78497361,
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"updated_at": "2021-11-28T01:37:21.164000Z",
"spacegroup": 123
},
{
"id": "mp-23700",
"created_at": "2022-09-04T14:46:14.399115Z",
"structure_string": "Rb4 H8 O4 F4\n1.0\n4.221040 0.000000 0.000000\n0.000000 8.186826 0.000000\n0.000000 0.000000 8.474978\nRb H O F\n4 8 4 4\ndirect\n0.750000 0.259728 0.042210 Rb\n0.250000 0.740272 0.957790 Rb\n0.750000 0.759728 0.457790 Rb\n0.250000 0.240272 0.542210 Rb\n0.561099 0.968275 0.740345 H\n0.061099 0.031725 0.259655 H\n0.938901 0.468275 0.759655 H\n0.438901 0.531725 0.240345 H\n0.438901 0.031725 0.259655 H\n0.938901 0.968275 0.740345 H\n0.061099 0.531725 0.240345 H\n0.561099 0.468275 0.759655 H\n0.750000 0.504781 0.697619 O\n0.250000 0.495219 0.302381 O\n0.750000 0.004781 0.802381 O\n0.250000 0.995219 0.197619 O\n0.750000 0.098129 0.352760 F\n0.250000 0.901871 0.647240 F\n0.750000 0.598129 0.147240 F\n0.250000 0.401871 0.852760 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb",
"density": 2.7778316272611727,
"density_atomic": 0.06828988609409513,
"volume": 292.8691369091236,
"volume_molar": 8.818495833632268,
"formula_full": "Rb4 H8 O4 F4",
"formula_reduced": "RbH2OF",
"formula_anonymous": "ABCD2",
"energy": -97.0592731,
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"updated_at": "2021-11-28T01:37:25.795000Z",
"spacegroup": 62
},
{
"id": "mp-731452",
"created_at": "2022-09-04T14:46:14.402560Z",
"structure_string": "Li6 Ti8 Ni1 P8 O40\n1.0\n6.453411 0.000000 0.000000\n-0.059225 10.435012 0.000000\n-0.032175 -0.175208 10.450858\nLi Ti Ni P O\n6 8 1 8 40\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.763644 0.281861 0.943631 Ti\n0.749369 0.779011 0.440658 Ti\n0.748934 0.559462 0.720764 Ti\n0.749598 0.059028 0.221174 Ti\n0.250631 0.220989 0.559342 Ti\n0.236356 0.718139 0.056369 Ti\n0.250402 0.940972 0.778826 Ti\n0.251066 0.440538 0.279236 Ti\n0.500000 0.500000 0.000000 Ni\n0.751128 0.250329 0.623880 P\n0.748874 0.750121 0.122205 P\n0.750031 0.878476 0.749815 P\n0.746294 0.378597 0.251848 P\n0.251126 0.249879 0.877795 P\n0.248872 0.749671 0.376120 P\n0.253706 0.621403 0.748152 P\n0.249969 0.121524 0.250185 P\n0.943435 0.188010 0.561052 O\n0.942506 0.690545 0.060582 O\n0.943474 0.941630 0.812155 O\n0.944458 0.442833 0.306963 O\n0.752478 0.397464 0.601157 O\n0.746214 0.897403 0.101312 O\n0.751326 0.636179 0.522993 O\n0.752917 0.137310 0.023338 O\n0.749109 0.733747 0.779405 O\n0.750997 0.222154 0.768300 O\n0.752832 0.233805 0.280772 O\n0.746605 0.719067 0.266172 O\n0.721724 0.479194 0.864077 O\n0.750369 0.977624 0.364398 O\n0.750329 0.899561 0.602854 O\n0.728585 0.399275 0.105193 O\n0.557160 0.188244 0.560570 O\n0.557635 0.688429 0.055755 O\n0.557198 0.940874 0.811523 O\n0.558210 0.439602 0.319349 O\n0.441790 0.560398 0.680651 O\n0.442802 0.059126 0.188477 O\n0.442365 0.311571 0.944245 O\n0.442840 0.811756 0.439430 O\n0.247083 0.862690 0.976662 O\n0.253786 0.102597 0.898688 O\n0.248674 0.363821 0.477007 O\n0.247168 0.766195 0.719228 O\n0.247522 0.602536 0.398843 O\n0.250891 0.266253 0.220595 O\n0.271415 0.600725 0.894807 O\n0.249671 0.100439 0.397146 O\n0.253395 0.280933 0.733828 O\n0.249631 0.022376 0.635602 O\n0.249003 0.777846 0.231700 O\n0.278276 0.520806 0.135923 O\n0.055542 0.557167 0.693037 O\n0.056526 0.058370 0.187845 O\n0.057494 0.309455 0.939418 O\n0.056565 0.811990 0.438948 O\n",
"nsites": 63,
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"elements": [
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],
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"density": 3.234934354874164,
"density_atomic": 0.0895171660502456,
"volume": 703.7756307504013,
"volume_molar": 6.727358590216987,
"formula_full": "Li6 Ti8 Ni1 P8 O40",
"formula_reduced": "Li6Ti8Ni(PO5)8",
"formula_anonymous": "AB6C8D8E40",
"energy": -510.91071246,
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"updated_at": "2021-11-28T01:37:25.999000Z",
"spacegroup": 2
},
{
"id": "mp-890597",
"created_at": "2022-09-04T14:47:12.402212Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n10.430112 0.000000 0.000000\n-0.701628 5.306029 0.000000\n-2.028244 -2.718284 6.665854\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.813216 0.041080 0.429541 Li\n0.810567 0.539866 0.427890 Li\n0.187571 0.459932 0.573723 Li\n0.188232 0.958035 0.569788 Li\n0.999348 0.498884 0.001084 Mn\n0.500259 0.748577 0.499847 Mn\n0.002609 0.002075 0.000519 V\n0.498381 0.250405 0.497687 V\n0.761522 0.221361 0.118549 P\n0.235406 0.279202 0.878054 P\n0.762815 0.722456 0.119422 P\n0.240312 0.777629 0.882277 P\n0.913622 0.142526 0.161504 O\n0.612911 0.182099 0.825543 O\n0.656759 0.177464 0.315620 O\n0.115002 0.120925 0.780153 O\n0.882545 0.379830 0.217682 O\n0.340273 0.323303 0.682299 O\n0.383218 0.318062 0.171420 O\n0.081126 0.357350 0.834236 O\n0.911684 0.639855 0.160114 O\n0.614028 0.683562 0.825629 O\n0.660962 0.679600 0.321244 O\n0.114733 0.619670 0.782876 O\n0.888496 0.879798 0.218376 O\n0.342999 0.821778 0.681566 O\n0.388654 0.816476 0.177280 O\n0.092317 0.859671 0.844195 O\n0.263615 0.068372 0.337271 F\n0.725023 0.430462 0.649918 F\n0.264664 0.560116 0.342363 F\n0.747132 0.939582 0.672330 F\n",
"nsites": 32,
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"P",
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"density": 3.1301902803742454,
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"volume": 368.9048699822183,
"volume_molar": 6.942490794007554,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
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"energy": -123.92872813,
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"spacegroup": 1
},
{
"id": "mp-1075717",
"created_at": "2022-09-04T14:47:12.465515Z",
"structure_string": "Mg10 Si18\n1.0\n13.421568 -0.434019 -2.051881\n-1.279580 6.485570 1.836733\n-0.305649 0.081457 6.045080\nMg Si\n10 18\ndirect\n0.690324 0.217993 0.410482 Mg\n0.406463 0.595866 0.762951 Mg\n0.538134 0.367737 0.622392 Mg\n0.400650 0.667679 0.238800 Mg\n0.606280 0.965877 0.960534 Mg\n0.452134 0.136078 0.204455 Mg\n0.124426 0.464347 0.541040 Mg\n0.926131 0.645592 0.172693 Mg\n0.085871 0.983319 0.493928 Mg\n0.759288 0.742809 0.401891 Mg\n0.134480 0.817817 0.149917 Si\n0.885636 0.431071 0.597337 Si\n0.330405 0.245532 0.444185 Si\n0.685708 0.667283 0.843170 Si\n0.255037 0.136930 0.803342 Si\n0.821920 0.931754 0.948451 Si\n0.212228 0.731696 0.847590 Si\n0.828500 0.173208 0.176689 Si\n0.243887 0.369558 0.031553 Si\n0.575097 0.516284 0.137126 Si\n0.924251 0.092474 0.641886 Si\n0.076287 0.136389 0.969816 Si\n0.283333 0.864117 0.449593 Si\n0.743603 0.364904 0.814805 Si\n0.021116 0.613912 0.835107 Si\n0.010866 0.313344 0.174915 Si\n0.574102 0.822518 0.504697 Si\n0.403653 0.983966 0.820538 Si\n",
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"formula_full": "Mg10 Si18",
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