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{
"id": "mp-1196028",
"created_at": "2022-09-04T14:48:17.617534Z",
"structure_string": "Lu8 B8 N8 O52\n1.0\n7.977075 0.000000 0.000000\n-3.298539 9.342317 0.000000\n-2.550012 -1.170326 14.323772\nLu B N O\n8 8 8 52\ndirect\n0.947265 0.549790 0.103818 Lu\n0.052735 0.450210 0.896182 Lu\n0.040130 0.980440 0.124499 Lu\n0.959870 0.019560 0.875501 Lu\n0.031051 0.474418 0.383545 Lu\n0.968949 0.525582 0.616455 Lu\n0.934582 0.046479 0.385430 Lu\n0.065418 0.953521 0.614570 Lu\n0.013454 0.247339 0.065075 B\n0.986546 0.752661 0.934925 B\n0.977346 0.293092 0.231886 B\n0.022654 0.706908 0.768114 B\n0.006443 0.800973 0.265464 B\n0.993557 0.199027 0.734536 B\n0.978646 0.737676 0.432270 B\n0.021354 0.262324 0.567730 B\n0.577266 0.440093 0.088903 N\n0.422734 0.559907 0.911097 N\n0.414702 0.090459 0.165929 N\n0.585298 0.909541 0.834071 N\n0.408346 0.570696 0.410808 N\n0.591654 0.429304 0.589192 N\n0.560250 0.956413 0.352178 N\n0.439750 0.043587 0.647822 N\n0.989207 0.208298 0.157130 O\n0.010793 0.791702 0.842870 O\n0.015967 0.376179 0.034623 O\n0.984033 0.623821 0.965377 O\n0.031376 0.137575 0.014544 O\n0.968624 0.862425 0.985456 O\n0.983198 0.433375 0.225745 O\n0.016802 0.566625 0.774255 O\n0.965882 0.241919 0.317699 O\n0.034118 0.758081 0.682301 O\n0.992294 0.707873 0.338056 O\n0.007706 0.292127 0.661944 O\n0.029461 0.759317 0.179666 O\n0.970539 0.240683 0.820334 O\n0.994110 0.935477 0.272711 O\n0.005890 0.064523 0.727289 O\n0.975286 0.624278 0.484612 O\n0.024714 0.375722 0.515388 O\n0.976506 0.866491 0.464263 O\n0.023494 0.133509 0.535737 O\n0.413037 0.391329 0.084508 O\n0.586963 0.608671 0.915492 O\n0.662917 0.375737 0.047212 O\n0.337083 0.624263 0.952788 O\n0.678274 0.560334 0.135716 O\n0.321726 0.439666 0.864284 O\n0.581335 0.137448 0.186377 O\n0.418665 0.862552 0.813623 O\n0.315589 0.140234 0.207467 O\n0.684411 0.859766 0.792533 O\n0.327332 0.987858 0.101862 O\n0.672668 0.012142 0.898138 O\n0.309542 0.450784 0.364884 O\n0.690458 0.549216 0.635116 O\n0.575336 0.612354 0.425778 O\n0.424664 0.387646 0.574222 O\n0.320772 0.644835 0.440995 O\n0.679228 0.355165 0.559005 O\n0.394403 0.920896 0.334888 O\n0.605597 0.079104 0.665112 O\n0.660893 0.055512 0.416149 O\n0.339107 0.944488 0.583851 O\n0.646687 0.897350 0.307067 O\n0.353313 0.102650 0.692933 O\n0.270561 0.636187 0.150786 O\n0.729439 0.363813 0.849214 O\n0.716682 0.903354 0.094848 O\n0.283318 0.096646 0.905152 O\n0.707826 0.396276 0.344262 O\n0.292174 0.603724 0.655738 O\n0.261726 0.135540 0.417399 O\n0.738274 0.864460 0.582601 O\n",
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"elements": [
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"B",
"N",
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],
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"formula_full": "Lu8 B8 N8 O52",
"formula_reduced": "Lu2B2N2O13",
"formula_anonymous": "A2B2C2D13",
"energy": -562.49088988,
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"updated_at": "2021-11-28T01:38:53.516000Z",
"spacegroup": 2
},
{
"id": "mp-1196058",
"created_at": "2022-09-04T14:41:04.450003Z",
"structure_string": "Ca4 V4 Si16 O44\n1.0\n9.634705 0.000000 0.000000\n0.000000 12.430743 0.000000\n0.000000 0.000000 9.082164\nCa V Si O\n4 4 16 44\ndirect\n0.720269 0.585140 0.198839 Ca\n0.279731 0.414860 0.698839 Ca\n0.779731 0.085140 0.698839 Ca\n0.220269 0.914860 0.198839 Ca\n0.471528 0.487460 0.998264 V\n0.528472 0.512540 0.498264 V\n0.028472 0.987460 0.498264 V\n0.971528 0.012540 0.998264 V\n0.755415 0.334510 0.033811 Si\n0.244585 0.665490 0.533811 Si\n0.744585 0.834510 0.533811 Si\n0.255415 0.165490 0.033811 Si\n0.521538 0.244614 0.535608 Si\n0.478462 0.755386 0.035608 Si\n0.978462 0.744614 0.035608 Si\n0.021538 0.255386 0.535608 Si\n0.513114 0.241065 0.871510 Si\n0.486886 0.758935 0.371510 Si\n0.986886 0.741065 0.371510 Si\n0.013114 0.258935 0.871510 Si\n0.234432 0.664190 0.873661 Si\n0.765568 0.335810 0.373661 Si\n0.265568 0.164190 0.373661 Si\n0.734432 0.835810 0.873661 Si\n0.675857 0.449250 0.029464 O\n0.324143 0.550750 0.529464 O\n0.824143 0.949250 0.529464 O\n0.175857 0.050750 0.029464 O\n0.456761 0.363650 0.541833 O\n0.543239 0.636350 0.041833 O\n0.043239 0.863650 0.041833 O\n0.956761 0.136350 0.541833 O\n0.447141 0.360137 0.862899 O\n0.552859 0.639863 0.362899 O\n0.052859 0.860137 0.362899 O\n0.947141 0.139863 0.862899 O\n0.309916 0.547589 0.879097 O\n0.690084 0.452411 0.379097 O\n0.190084 0.047589 0.379097 O\n0.809916 0.952411 0.879097 O\n0.905386 0.343088 0.948118 O\n0.094614 0.656912 0.448118 O\n0.594614 0.843088 0.448118 O\n0.405386 0.156912 0.948118 O\n0.080766 0.660654 0.951394 O\n0.919234 0.339346 0.451394 O\n0.419234 0.160654 0.451394 O\n0.580766 0.839346 0.951394 O\n0.664278 0.238501 0.953424 O\n0.335722 0.761499 0.453424 O\n0.835722 0.738501 0.453424 O\n0.164278 0.261499 0.953424 O\n0.677085 0.242213 0.463125 O\n0.322915 0.757787 0.963125 O\n0.822915 0.742213 0.963125 O\n0.177085 0.257787 0.463125 O\n0.212451 0.701342 0.703236 O\n0.787549 0.298658 0.203236 O\n0.287549 0.201342 0.203236 O\n0.712451 0.798658 0.703236 O\n0.550345 0.192969 0.703655 O\n0.449655 0.807031 0.203655 O\n0.949655 0.692969 0.203655 O\n0.050345 0.307031 0.703655 O\n0.594108 0.547520 0.656162 O\n0.405892 0.452480 0.156162 O\n0.905892 0.047520 0.156162 O\n0.094108 0.952480 0.656162 O\n",
"nsites": 68,
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"elements": [
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"V",
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"O"
],
"chemical_system": "Ca-O-Si-V",
"density": 2.3164873746551122,
"density_atomic": 0.06251497522342962,
"volume": 1087.7393737575164,
"volume_molar": 9.633117086708843,
"formula_full": "Ca4 V4 Si16 O44",
"formula_reduced": "CaVSi4O11",
"formula_anonymous": "ABC4D11",
"energy": -562.5337480599999,
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"updated_at": "2021-11-28T01:35:19.924000Z",
"spacegroup": 33
},
{
"id": "mp-1326042",
"created_at": "2022-09-04T14:47:21.529087Z",
"structure_string": "Ca12 Co8 Ge12 O48\n1.0\n-6.206559 6.206559 6.206559\n6.206559 -6.206559 6.206559\n6.206559 6.206559 -6.206559\nCa Co Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.415752 0.815183 0.797619 O\n0.881867 0.399432 0.084248 O\n0.100568 0.982435 0.684817 O\n0.517565 0.618133 0.702381 O\n0.684817 0.084248 0.702381 O\n0.618133 0.702381 0.517565 O\n0.618133 0.415752 0.100568 O\n0.702381 0.517565 0.618133 O\n0.815183 0.517565 0.399432 O\n0.982435 0.797619 0.881867 O\n0.797619 0.881867 0.982435 O\n0.702381 0.684817 0.084248 O\n0.415752 0.100568 0.618133 O\n0.399432 0.815183 0.517565 O\n0.084248 0.702381 0.684817 O\n0.100568 0.618133 0.415752 O\n0.517565 0.399432 0.815183 O\n0.084248 0.881867 0.399432 O\n0.982435 0.684817 0.100568 O\n0.184817 0.482435 0.600568 O\n0.684817 0.100568 0.982435 O\n0.797619 0.415752 0.815183 O\n0.399432 0.084248 0.881867 O\n0.881867 0.982435 0.797619 O\n0.584248 0.184817 0.202381 O\n0.118133 0.600568 0.915752 O\n0.899432 0.017565 0.315183 O\n0.482435 0.381867 0.297619 O\n0.315183 0.915752 0.297619 O\n0.381867 0.297619 0.482435 O\n0.381867 0.584248 0.899432 O\n0.297619 0.482435 0.381867 O\n0.118133 0.017565 0.202381 O\n0.600568 0.915752 0.118133 O\n0.202381 0.584248 0.184817 O\n0.184817 0.202381 0.584248 O\n0.315183 0.899432 0.017565 O\n0.017565 0.315183 0.899432 O\n0.915752 0.118133 0.600568 O\n0.482435 0.600568 0.184817 O\n0.899432 0.381867 0.584248 O\n0.915752 0.297619 0.315183 O\n0.600568 0.184817 0.482435 O\n0.584248 0.899432 0.381867 O\n0.297619 0.315183 0.915752 O\n0.202381 0.118133 0.017565 O\n0.017565 0.202381 0.118133 O\n0.815183 0.797619 0.415752 O\n",
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],
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"density": 4.500702210484179,
"density_atomic": 0.08365219306645713,
"volume": 956.340737372472,
"volume_molar": 7.199023168724024,
"formula_full": "Ca12 Co8 Ge12 O48",
"formula_reduced": "Ca3Co2(GeO4)3",
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"spacegroup": 230
},
{
"id": "mp-1247629",
"created_at": "2022-09-04T14:40:08.013909Z",
"structure_string": "Ca16 Mn12 Cr4 O40\n1.0\n-0.075809 0.006651 5.550394\n10.966839 -0.046237 -0.156415\n-0.058282 15.390646 0.009305\nCa Mn Cr O\n16 12 4 40\ndirect\n0.011980 0.003338 0.110311 Ca\n0.009724 0.009964 0.612268 Ca\n0.974777 0.545712 0.127852 Ca\n0.963964 0.541927 0.629702 Ca\n0.986834 0.515052 0.373911 Ca\n0.980676 0.518464 0.874019 Ca\n0.008426 0.958549 0.385722 Ca\n0.002030 0.958553 0.881705 Ca\n0.537094 0.228877 0.394549 Ca\n0.546882 0.228437 0.891787 Ca\n0.500926 0.745478 0.375781 Ca\n0.506054 0.749339 0.872763 Ca\n0.487968 0.224201 0.119806 Ca\n0.495973 0.228351 0.620129 Ca\n0.510381 0.781436 0.119351 Ca\n0.507200 0.782904 0.624772 Ca\n0.506577 0.993019 0.496791 Mn\n0.478906 0.503824 0.991371 Mn\n0.473191 0.504784 0.492673 Mn\n0.042763 0.246998 0.501004 Mn\n0.999781 0.746162 0.001617 Mn\n0.991509 0.744090 0.503461 Mn\n0.928362 0.274829 0.744910 Mn\n0.004469 0.756345 0.248599 Mn\n0.004416 0.757050 0.746515 Mn\n0.519025 0.996090 0.752771 Mn\n0.510825 0.508853 0.249184 Mn\n0.500296 0.511457 0.747756 Mn\n0.506499 0.996597 0.997981 Cr\n0.042780 0.240886 0.999451 Cr\n0.908711 0.270881 0.241837 Cr\n0.531645 0.990633 0.253217 Cr\n0.192679 0.583678 0.255705 O\n0.187084 0.587400 0.756190 O\n0.721642 0.393592 0.182816 O\n0.699877 0.399514 0.683809 O\n0.831663 0.915699 0.232613 O\n0.833499 0.905539 0.732239 O\n0.630495 0.167345 0.253078 O\n0.633042 0.161150 0.750246 O\n0.711721 0.660374 0.226563 O\n0.711137 0.658918 0.727187 O\n0.293391 0.858912 0.277994 O\n0.298516 0.855882 0.772902 O\n0.337504 0.347938 0.504647 O\n0.339731 0.347082 0.010520 O\n0.276843 0.846135 0.481454 O\n0.284562 0.847848 0.978515 O\n0.732490 0.148920 0.013076 O\n0.746756 0.158688 0.511723 O\n0.705459 0.631620 0.025842 O\n0.688489 0.630683 0.529412 O\n0.789291 0.885714 0.015941 O\n0.784803 0.887394 0.519144 O\n0.241431 0.098028 0.472317 O\n0.223105 0.100576 0.971975 O\n0.170778 0.590342 0.495468 O\n0.179790 0.595282 0.994001 O\n0.601493 0.001869 0.377759 O\n0.591015 0.001186 0.874283 O\n0.579672 0.475844 0.375650 O\n0.565204 0.478627 0.872147 O\n0.431914 0.000483 0.128221 O\n0.432148 0.001491 0.627192 O\n0.073057 0.222753 0.137841 O\n0.083666 0.228465 0.631603 O\n0.085977 0.752733 0.123614 O\n0.085540 0.748262 0.625651 O\n0.990593 0.292333 0.364759 O\n0.971506 0.299269 0.878723 O\n0.922266 0.738580 0.378880 O\n0.926990 0.741247 0.874464 O\n",
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"volume": 936.6348514463259,
"volume_molar": 7.8340929390714775,
"formula_full": "Ca16 Mn12 Cr4 O40",
"formula_reduced": "Ca4Mn3CrO10",
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"energy": -562.58841064,
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"updated_at": "2021-11-28T01:34:48.882000Z",
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{
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