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{
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"results": [
{
"id": "mp-1215153",
"created_at": "2022-09-04T14:43:47.019212Z",
"structure_string": "Ca6 As4 W20 O16\n1.0\n6.194604 -0.343738 -0.943527\n-1.870844 9.523241 -5.098069\n0.552946 1.683655 13.973741\nCa As W O\n6 4 20 16\ndirect\n0.455551 0.543738 0.329878 Ca\n0.544449 0.456262 0.670122 Ca\n0.229383 0.855345 0.331486 Ca\n0.770617 0.144655 0.668514 Ca\n0.806553 0.043548 0.312700 Ca\n0.193447 0.956452 0.687300 Ca\n0.720906 0.137735 0.136417 As\n0.279094 0.862265 0.863583 As\n0.262408 0.139317 0.540580 As\n0.737592 0.860683 0.459420 As\n0.261965 0.592424 0.549260 W\n0.738035 0.407576 0.450740 W\n0.062979 0.681762 0.029815 W\n0.937021 0.318238 0.970185 W\n0.980570 0.580074 0.379262 W\n0.019430 0.419926 0.620738 W\n0.266391 0.525845 0.110795 W\n0.733609 0.474155 0.889205 W\n0.096999 0.081680 0.926956 W\n0.903001 0.918320 0.073044 W\n0.398048 0.914672 0.063672 W\n0.601952 0.085328 0.936328 W\n0.562492 0.668769 0.034242 W\n0.437508 0.331231 0.965758 W\n0.392004 0.252667 0.127343 W\n0.607996 0.747333 0.872657 W\n0.785928 0.519595 0.129119 W\n0.214072 0.480405 0.870881 W\n0.203867 0.338238 0.406456 W\n0.796133 0.661762 0.593544 W\n0.106710 0.574591 0.241851 O\n0.893290 0.425409 0.758149 O\n0.084893 0.218613 0.618708 O\n0.915107 0.781387 0.381292 O\n0.729166 0.014706 0.456829 O\n0.270834 0.985294 0.543171 O\n0.519766 0.232564 0.601719 O\n0.480234 0.767436 0.398281 O\n0.199199 0.111631 0.408754 O\n0.800801 0.888369 0.591246 O\n0.860248 0.255400 0.365753 O\n0.139752 0.744600 0.634247 O\n0.312847 0.320235 0.266105 O\n0.687153 0.679765 0.733895 O\n0.183041 0.057699 0.079330 O\n0.816959 0.942301 0.920670 O\n",
"nsites": 46,
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"elements": [
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"As",
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"O"
],
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"density_atomic": 0.052425076639389535,
"volume": 877.4426848512786,
"volume_molar": 11.487137732623305,
"formula_full": "Ca6 As4 W20 O16",
"formula_reduced": "Ca3As2(W5O4)2",
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"energy": -370.93398139,
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"updated_at": "2021-11-28T01:36:16.910000Z",
"spacegroup": 2
},
{
"id": "mp-1661936",
"created_at": "2022-09-04T14:42:01.987669Z",
"structure_string": "Mg4 V6 O16\n1.0\n5.915824 -0.000057 0.000111\n-2.957926 5.123301 -0.000084\n0.000194 -0.000061 9.505615\nMg V O\n4 6 16\ndirect\n0.666652 0.333324 0.022214 Mg\n0.333336 0.666661 0.522254 Mg\n0.666652 0.333350 0.421529 Mg\n0.333353 0.666674 0.921523 Mg\n0.837672 0.163806 0.744388 V\n0.836206 0.673825 0.744396 V\n0.326188 0.162347 0.744391 V\n0.673737 0.836503 0.244166 V\n0.162720 0.326257 0.244154 V\n0.163487 0.837269 0.244165 V\n0.999990 0.000025 0.353110 O\n0.000027 0.000004 0.853406 O\n0.333318 0.666671 0.131756 O\n0.666683 0.333319 0.631912 O\n0.851569 0.178145 0.145577 O\n0.673439 0.822010 0.645871 O\n0.148615 0.326550 0.645855 O\n0.821833 0.673441 0.145584 O\n0.326548 0.148417 0.145579 O\n0.177975 0.851380 0.645862 O\n0.505618 0.468412 0.864975 O\n0.037185 0.531671 0.364793 O\n0.494445 0.962812 0.364800 O\n0.531598 0.037186 0.864971 O\n0.962826 0.494390 0.864975 O\n0.468332 0.505557 0.364796 O\n",
"nsites": 26,
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"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.79750997018332,
"density_atomic": 0.09024651226530449,
"volume": 288.0997763499806,
"volume_molar": 6.672990023477316,
"formula_full": "Mg4 V6 O16",
"formula_reduced": "Mg2V3O8",
"formula_anonymous": "A2B3C8",
"energy": -209.65775801,
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"updated_at": "2021-11-28T01:35:43.647000Z",
"spacegroup": 159
},
{
"id": "mp-776994",
"created_at": "2022-09-04T14:44:13.452670Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.094379 0.000000 0.000000\n-4.541191 7.891521 0.000000\n-4.318115 -2.748486 10.463441\nLi Mn B O\n9 12 12 36\ndirect\n0.751714 0.973363 0.669085 Li\n0.058272 0.094720 0.173228 Li\n0.354940 0.748413 0.149020 Li\n0.322354 0.587951 0.910160 Li\n0.007024 0.435187 0.416266 Li\n0.709807 0.433993 0.159733 Li\n0.999048 0.919067 0.913526 Li\n0.336670 0.075038 0.419162 Li\n0.429728 0.295454 0.672629 Li\n0.691068 0.773753 0.133104 Mn\n0.324215 0.413605 0.385058 Mn\n0.658566 0.939169 0.887408 Mn\n0.018894 0.404173 0.128755 Mn\n0.057567 0.301365 0.636841 Mn\n0.330276 0.878841 0.624978 Mn\n0.653239 0.053926 0.382227 Mn\n0.940959 0.735736 0.381316 Mn\n0.932117 0.543108 0.881620 Mn\n0.370863 0.085118 0.133475 Mn\n0.728537 0.616277 0.625604 Mn\n0.324238 0.237489 0.880582 Mn\n0.352641 0.418774 0.114583 B\n0.383113 0.615919 0.622534 B\n0.979993 0.078998 0.377878 B\n0.277001 0.721787 0.365943 B\n0.694562 0.095697 0.124900 B\n0.005160 0.750975 0.116905 B\n0.997452 0.248123 0.876814 B\n0.281467 0.879794 0.868175 B\n0.052947 0.960680 0.640351 B\n0.637323 0.383293 0.374914 B\n0.684870 0.248394 0.635420 B\n0.641575 0.590621 0.875952 B\n0.843022 0.900524 0.336457 O\n0.417124 0.586467 0.102397 O\n0.225717 0.336918 0.166313 O\n0.547752 0.991529 0.156860 O\n0.444989 0.512816 0.597556 O\n0.145460 0.145183 0.365311 O\n0.415517 0.813459 0.329855 O\n0.583314 0.688264 0.914731 O\n0.504738 0.801144 0.656541 O\n0.172770 0.538161 0.333367 O\n0.783480 0.021904 0.093241 O\n0.048043 0.638113 0.071701 O\n0.203539 0.548261 0.609330 O\n0.942161 0.189596 0.429385 O\n0.227316 0.808272 0.432057 O\n0.145553 0.334758 0.843057 O\n0.754324 0.264238 0.121679 O\n0.093243 0.922528 0.109736 O\n0.409746 0.939957 0.813019 O\n0.903680 0.070587 0.863637 O\n0.874372 0.683008 0.166530 O\n0.197717 0.715117 0.882617 O\n0.770114 0.177028 0.598453 O\n0.794484 0.466017 0.351849 O\n0.095102 0.860347 0.583308 O\n0.943393 0.343034 0.926132 O\n0.248273 0.000570 0.913238 O\n0.791910 0.429719 0.697247 O\n0.516536 0.199973 0.337283 O\n0.416164 0.321349 0.072628 O\n0.596533 0.482333 0.432729 O\n0.883933 0.881093 0.643276 O\n0.498109 0.149032 0.609708 O\n0.802788 0.672801 0.851627 O\n0.549489 0.412665 0.859665 O\n0.187827 0.143366 0.689314 O\n",
"nsites": 69,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1564392072343104,
"density_atomic": 0.09188419087242941,
"volume": 750.945286069924,
"volume_molar": 6.5540553851761585,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.3922791800001,
"energy_per_atom": -8.06365622,
"energy_above_hull": null,
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"band_gap": 0.2097000000000002,
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"updated_at": "2021-11-28T01:36:32.853000Z",
"spacegroup": 1
},
{
"id": "mp-1213667",
"created_at": "2022-09-04T14:41:28.599003Z",
"structure_string": "Er8 Cu8 Mo16 O64\n1.0\n9.686245 0.000000 0.000000\n0.000000 9.961034 0.000000\n0.000000 0.000000 13.772892\nEr Cu Mo O\n8 8 16 64\ndirect\n0.461785 0.383488 0.126786 Er\n0.538215 0.616512 0.873214 Er\n0.961785 0.116512 0.873214 Er\n0.038215 0.616512 0.626786 Er\n0.038215 0.883488 0.126786 Er\n0.961785 0.383488 0.373214 Er\n0.538215 0.883488 0.373214 Er\n0.461785 0.116512 0.626786 Er\n0.265732 0.430801 0.481153 Cu\n0.734268 0.569199 0.518847 Cu\n0.765732 0.069199 0.518847 Cu\n0.234268 0.569199 0.981153 Cu\n0.234268 0.930801 0.481153 Cu\n0.765732 0.430801 0.018847 Cu\n0.734268 0.930801 0.018847 Cu\n0.265732 0.069199 0.981153 Cu\n0.088590 0.285108 0.078573 Mo\n0.911410 0.714892 0.921427 Mo\n0.588590 0.214892 0.921427 Mo\n0.411410 0.714892 0.578573 Mo\n0.411410 0.785108 0.078573 Mo\n0.588590 0.285108 0.421427 Mo\n0.911410 0.785108 0.421427 Mo\n0.088590 0.214892 0.578573 Mo\n0.232031 0.133245 0.290787 Mo\n0.767969 0.866755 0.709213 Mo\n0.732031 0.366755 0.709213 Mo\n0.267969 0.866755 0.790787 Mo\n0.267969 0.633245 0.290787 Mo\n0.732031 0.133245 0.209213 Mo\n0.767969 0.633245 0.209213 Mo\n0.232031 0.366755 0.790787 Mo\n0.443226 0.353067 0.484561 O\n0.556774 0.646933 0.515439 O\n0.943226 0.146933 0.515439 O\n0.056774 0.646933 0.984561 O\n0.056774 0.853067 0.484561 O\n0.943226 0.353067 0.015439 O\n0.556774 0.853067 0.015439 O\n0.443226 0.146933 0.984561 O\n0.242598 0.390176 0.057936 O\n0.757402 0.609824 0.942064 O\n0.742598 0.109824 0.942064 O\n0.257402 0.609824 0.557936 O\n0.257402 0.890176 0.057936 O\n0.742598 0.390176 0.442064 O\n0.757402 0.890176 0.442064 O\n0.242598 0.109824 0.557936 O\n0.080204 0.104540 0.038419 O\n0.919796 0.895460 0.961581 O\n0.580204 0.395460 0.961581 O\n0.419796 0.895460 0.538419 O\n0.419796 0.604540 0.038419 O\n0.580204 0.104540 0.461581 O\n0.919796 0.604540 0.461581 O\n0.080204 0.395460 0.538419 O\n0.113828 0.013251 0.242633 O\n0.886172 0.986749 0.757367 O\n0.613828 0.486749 0.757367 O\n0.386172 0.986749 0.742633 O\n0.386172 0.513251 0.242633 O\n0.613828 0.013251 0.257367 O\n0.886172 0.513251 0.257367 O\n0.113828 0.486749 0.742633 O\n0.324361 0.211555 0.192234 O\n0.675639 0.788445 0.807766 O\n0.824361 0.288445 0.807766 O\n0.175639 0.788445 0.692234 O\n0.175639 0.711555 0.192234 O\n0.824361 0.211555 0.307766 O\n0.675639 0.711555 0.307766 O\n0.324361 0.288445 0.692234 O\n0.048452 0.296310 0.203802 O\n0.951548 0.703690 0.796198 O\n0.548452 0.203690 0.796198 O\n0.451548 0.703690 0.703802 O\n0.451548 0.796310 0.203802 O\n0.548452 0.296310 0.296198 O\n0.951548 0.796310 0.296198 O\n0.048452 0.203690 0.703802 O\n0.349995 0.030285 0.358809 O\n0.650005 0.969715 0.641191 O\n0.849995 0.469715 0.641191 O\n0.150005 0.969715 0.858809 O\n0.150005 0.530285 0.358809 O\n0.849995 0.030285 0.141191 O\n0.650005 0.530285 0.141191 O\n0.349995 0.469715 0.858809 O\n0.151297 0.244475 0.379249 O\n0.848703 0.755525 0.620751 O\n0.651297 0.255525 0.620751 O\n0.348703 0.755525 0.879249 O\n0.348703 0.744475 0.379249 O\n0.651297 0.244475 0.120751 O\n0.848703 0.744475 0.120751 O\n0.151297 0.255525 0.879249 O\n",
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"formula_full": "Er8 Cu8 Mo16 O64",
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"spacegroup": 61
},
{
"id": "mp-11594",
"created_at": "2022-09-04T14:39:27.203888Z",
"structure_string": "Pr1 B2 Ir3\n1.0\n2.768952 -4.795965 0.000000\n2.768952 4.795965 0.000000\n0.000000 0.000000 3.176789\nPr B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 6,
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],
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"formula_full": "Pr1 B2 Ir3",
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"energy": -48.38171299,
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"updated_at": "2021-11-28T01:34:44.673000Z",
"spacegroup": 191
},
{
"id": "mp-1043626",
"created_at": "2022-09-04T14:39:19.055465Z",
"structure_string": "Ca4 Nb4 Sb2 O16\n1.0\n5.498513 0.000000 0.000000\n0.191432 6.923398 0.000000\n0.281497 3.296320 9.734900\nCa Nb Sb O\n4 4 2 16\ndirect\n0.250829 0.446836 0.419250 Ca\n0.241305 0.858530 0.575223 Ca\n0.749171 0.553164 0.580750 Ca\n0.758695 0.141470 0.424777 Ca\n0.257869 0.256810 0.757152 Nb\n0.262857 0.001852 0.246583 Nb\n0.742131 0.743190 0.242848 Nb\n0.737143 0.998148 0.753417 Nb\n0.227638 0.688988 0.995221 Sb\n0.772362 0.311012 0.004779 Sb\n0.900864 0.200421 0.853568 O\n0.606168 0.055549 0.139257 O\n0.099136 0.799579 0.146432 O\n0.393832 0.944451 0.860743 O\n0.416462 0.379266 0.863539 O\n0.078808 0.221147 0.123376 O\n0.583538 0.620734 0.136461 O\n0.921192 0.778853 0.876624 O\n0.523939 0.255842 0.614238 O\n0.975898 0.885791 0.374590 O\n0.643318 0.851652 0.630574 O\n0.849273 0.479295 0.377919 O\n0.356682 0.148348 0.369426 O\n0.150727 0.520705 0.622081 O\n0.024102 0.114209 0.625410 O\n0.476061 0.744158 0.385762 O\n",
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],
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"formula_full": "Ca4 Nb4 Sb2 O16",
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},
{
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