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{
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"results": [
{
"id": "mp-780669",
"created_at": "2022-09-04T14:39:21.772420Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.171754 0.000000 0.000000\n1.341449 7.812724 0.000000\n0.499675 0.276409 10.460472\nLi Mn B O\n6 8 8 24\ndirect\n0.534694 0.153056 0.957414 Li\n0.533074 0.152913 0.453619 Li\n0.020334 0.640216 0.717095 Li\n0.979666 0.359784 0.282905 Li\n0.466926 0.847087 0.546381 Li\n0.465306 0.846944 0.042586 Li\n0.746457 0.008887 0.701152 Mn\n0.252328 0.497081 0.953366 Mn\n0.772309 0.979144 0.200804 Mn\n0.251803 0.508349 0.444325 Mn\n0.748197 0.491651 0.555675 Mn\n0.227691 0.020856 0.799196 Mn\n0.747672 0.502919 0.046634 Mn\n0.253543 0.991113 0.298848 Mn\n0.094240 0.168825 0.542750 B\n0.407223 0.339646 0.701469 B\n0.100382 0.169692 0.055557 B\n0.424535 0.324280 0.199976 B\n0.575465 0.675720 0.800024 B\n0.899618 0.830308 0.944443 B\n0.592777 0.660354 0.298531 B\n0.905760 0.831175 0.457250 B\n0.254952 0.046994 0.996787 O\n0.031998 0.328554 0.997804 O\n0.012896 0.143198 0.666399 O\n0.260794 0.048904 0.490611 O\n0.477064 0.186260 0.771229 O\n0.011346 0.319418 0.474828 O\n0.017540 0.139965 0.179336 O\n0.271462 0.473195 0.756522 O\n0.479371 0.348326 0.572123 O\n0.503955 0.167744 0.261301 O\n0.502675 0.649732 0.929879 O\n0.265644 0.441867 0.255475 O\n0.734356 0.558133 0.744525 O\n0.497325 0.350268 0.070121 O\n0.496045 0.832256 0.738699 O\n0.520629 0.651674 0.427877 O\n0.728538 0.526805 0.243478 O\n0.982460 0.860035 0.820664 O\n0.988654 0.680582 0.525172 O\n0.522936 0.813740 0.228771 O\n0.739206 0.951096 0.509389 O\n0.987104 0.856802 0.333601 O\n0.968002 0.671446 0.002196 O\n0.745048 0.953006 0.003213 O\n",
"nsites": 46,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density": 3.1329401242957737,
"density_atomic": 0.09120013074001727,
"volume": 504.3852418493944,
"volume_molar": 6.603215051486295,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.16349967,
"energy_per_atom": -8.047032601521739,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:28.002000Z",
"spacegroup": 2
},
{
"id": "mp-1047507",
"created_at": "2022-09-04T14:48:14.985232Z",
"structure_string": "Mg6 Cr6 As8 O32\n1.0\n5.216502 0.000000 0.000000\n0.000000 8.800953 0.000000\n0.000000 6.357553 14.895066\nMg Cr As O\n6 6 8 32\ndirect\n0.536754 0.298951 0.217436 Mg\n0.036754 0.701049 0.282564 Mg\n0.463246 0.701049 0.782564 Mg\n0.963246 0.298951 0.717436 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.501441 0.205547 0.622237 Cr\n0.498559 0.794453 0.377763 Cr\n0.001441 0.794453 0.877763 Cr\n0.998559 0.205547 0.122237 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.989007 0.036904 0.351005 As\n0.501808 0.418430 0.394514 As\n0.001808 0.581570 0.105486 As\n0.998192 0.418430 0.894514 As\n0.010993 0.963096 0.648995 As\n0.498192 0.581570 0.605486 As\n0.510993 0.036904 0.851005 As\n0.489007 0.963096 0.148995 As\n0.397719 0.812110 0.252757 O\n0.950882 0.756742 0.010175 O\n0.418344 0.399490 0.299389 O\n0.403062 0.153026 0.153299 O\n0.581656 0.600510 0.700611 O\n0.102281 0.812110 0.752757 O\n0.918344 0.600510 0.200611 O\n0.700995 0.508636 0.890049 O\n0.682840 0.081021 0.926129 O\n0.602281 0.187890 0.747243 O\n0.096938 0.153026 0.653299 O\n0.299005 0.491364 0.109951 O\n0.291826 0.566754 0.407733 O\n0.317160 0.918979 0.073871 O\n0.682488 0.967109 0.634068 O\n0.182488 0.032891 0.865932 O\n0.791826 0.433246 0.092267 O\n0.081656 0.399490 0.799389 O\n0.182840 0.918979 0.573871 O\n0.200995 0.491364 0.609951 O\n0.817512 0.967109 0.134068 O\n0.317512 0.032891 0.365932 O\n0.049118 0.243258 0.989825 O\n0.450882 0.243258 0.489825 O\n0.708174 0.433246 0.592267 O\n0.897719 0.187890 0.247243 O\n0.596938 0.846974 0.846701 O\n0.817160 0.081021 0.426129 O\n0.549118 0.756742 0.510175 O\n0.799005 0.508636 0.390049 O\n0.208174 0.566754 0.907733 O\n0.903062 0.846974 0.346701 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"As",
"O"
],
"chemical_system": "As-Cr-Mg-O",
"density": 3.8103500012586675,
"density_atomic": 0.07604170250682725,
"volume": 683.8352941312866,
"volume_molar": 7.919523842143479,
"formula_full": "Mg6 Cr6 As8 O32",
"formula_reduced": "Mg3Cr3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -374.29240156,
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"band_gap": 1.4471000000000005,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.199000Z",
"spacegroup": 14
},
{
"id": "mp-851091",
"created_at": "2022-09-04T14:44:30.369615Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n-7.925212 0.000000 0.000000\n-1.205947 -8.198276 0.000000\n3.687774 2.887245 7.760122\nLi Mn B O\n6 8 8 24\ndirect\n0.051824 0.625210 0.811192 Li\n0.288510 0.371903 0.300686 Li\n0.442724 0.872133 0.191834 Li\n0.538610 0.123604 0.796486 Li\n0.690522 0.619789 0.689609 Li\n0.803504 0.876199 0.307288 Li\n0.155486 0.086137 0.330266 Mn\n0.084492 0.664757 0.177957 Mn\n0.330759 0.417532 0.680701 Mn\n0.590552 0.163803 0.176259 Mn\n0.398916 0.840252 0.813697 Mn\n0.668677 0.572088 0.313145 Mn\n0.921819 0.322659 0.833128 Mn\n0.841665 0.913009 0.672929 Mn\n0.085307 0.655217 0.500523 B\n0.337828 0.409651 0.005758 B\n0.169724 0.086713 0.000596 B\n0.583404 0.158866 0.507677 B\n0.418167 0.833359 0.487359 B\n0.829832 0.905275 0.001121 B\n0.664001 0.598388 0.989972 B\n0.919590 0.354130 0.506603 B\n0.120821 0.176515 0.136904 O\n0.094704 0.277692 0.530312 O\n0.062854 0.093623 0.836587 O\n0.160269 0.580063 0.380158 O\n0.177191 0.645265 0.667210 O\n0.433621 0.397573 0.169949 O\n0.169993 0.499556 0.976095 O\n0.422862 0.257460 0.482978 O\n0.335245 0.990896 0.023463 O\n0.309521 0.840886 0.321238 O\n0.408680 0.333683 0.881139 O\n0.635778 0.060482 0.372104 O\n0.367543 0.928300 0.621555 O\n0.610949 0.687955 0.126606 O\n0.687613 0.150095 0.672744 O\n0.665318 0.998741 0.970845 O\n0.584503 0.740302 0.512678 O\n0.836647 0.522790 0.013097 O\n0.547844 0.594542 0.821277 O\n0.806036 0.347552 0.341366 O\n0.865815 0.437956 0.643688 O\n0.929582 0.898458 0.167708 O\n0.916549 0.743192 0.466802 O\n0.886560 0.810374 0.868490 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1340974288420953,
"density_atomic": 0.09123381996539125,
"volume": 504.19899131100397,
"volume_molar": 6.600776732010616,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.1450065,
"energy_per_atom": -8.046630576086956,
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"updated_at": "2021-11-28T01:36:41.287000Z",
"spacegroup": 1
},
{
"id": "mp-762142",
"created_at": "2022-09-04T14:42:53.874612Z",
"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.383332 -0.005507 0.000082\n-0.005487 8.314110 0.000974\n0.000166 0.000589 8.424906\nLi Fe Co O\n8 12 4 32\ndirect\n0.002183 0.002000 0.003237 Li\n0.247507 0.247529 0.246884 Li\n0.252685 0.752257 0.746607 Li\n0.497435 0.998085 0.503042 Li\n0.502325 0.497610 0.998287 Li\n0.747368 0.252327 0.751767 Li\n0.752752 0.747655 0.251614 Li\n0.997902 0.502388 0.498393 Li\n0.126899 0.122276 0.625255 Fe\n0.125749 0.371736 0.878289 Fe\n0.122228 0.624764 0.127131 Fe\n0.377860 0.375221 0.627087 Fe\n0.374292 0.628310 0.378218 Fe\n0.372929 0.877689 0.125185 Fe\n0.627521 0.377745 0.374748 Fe\n0.626159 0.127843 0.122020 Fe\n0.621342 0.874817 0.872747 Fe\n0.878602 0.125343 0.372829 Fe\n0.873675 0.872162 0.621902 Fe\n0.872561 0.622401 0.874741 Fe\n0.125344 0.876105 0.375061 Co\n0.374515 0.123736 0.875037 Co\n0.624887 0.624435 0.624800 Co\n0.875255 0.375570 0.124958 Co\n0.119173 0.102953 0.383807 O\n0.115457 0.884194 0.602525 O\n0.112137 0.612099 0.885208 O\n0.147377 0.130990 0.866528 O\n0.103485 0.384077 0.118137 O\n0.135860 0.359699 0.636268 O\n0.133775 0.648535 0.369007 O\n0.133828 0.866538 0.148091 O\n0.365924 0.133394 0.648001 O\n0.366318 0.351245 0.869020 O\n0.364105 0.640257 0.136138 O\n0.396578 0.615811 0.617962 O\n0.352428 0.868915 0.366488 O\n0.387809 0.387968 0.385303 O\n0.384487 0.115745 0.102560 O\n0.380703 0.897086 0.883650 O\n0.619077 0.398068 0.616168 O\n0.615289 0.617372 0.397403 O\n0.611262 0.886971 0.114875 O\n0.647069 0.368643 0.134308 O\n0.602041 0.115742 0.881055 O\n0.637257 0.139249 0.364644 O\n0.633091 0.851658 0.630412 O\n0.632473 0.633111 0.851838 O\n0.867776 0.366897 0.351868 O\n0.866818 0.148255 0.130715 O\n0.862757 0.860921 0.864424 O\n0.897835 0.884309 0.381021 O\n0.853218 0.631566 0.634392 O\n0.888746 0.113044 0.614928 O\n0.884782 0.382761 0.897563 O\n0.881092 0.602065 0.115993 O\n",
"nsites": 56,
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"elements": [
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"Co",
"O"
],
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"density": 4.166458205792993,
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"volume": 587.2152203992108,
"volume_molar": 6.314808417247269,
"formula_full": "Li8 Fe12 Co4 O32",
"formula_reduced": "Li2Fe3CoO8",
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"energy": -395.91757824,
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"updated_at": "2021-11-28T01:35:54.872000Z",
"spacegroup": 96
},
{
"id": "mp-757572",
"created_at": "2022-09-04T14:45:19.124551Z",
"structure_string": "Li8 Mn4 Co12 O32\n1.0\n8.119677 0.000000 0.000000\n0.000000 8.119677 0.000000\n0.000000 0.000000 8.119677\nLi Mn Co O\n8 4 12 32\ndirect\n0.497386 0.497386 0.497386 Li\n0.752614 0.752614 0.752614 Li\n0.747386 0.247386 0.252614 Li\n0.002614 0.502614 0.997386 Li\n0.997386 0.002614 0.502614 Li\n0.252614 0.747386 0.247386 Li\n0.247386 0.252614 0.747386 Li\n0.502614 0.997386 0.002614 Li\n0.625000 0.375000 0.875000 Mn\n0.875000 0.625000 0.375000 Mn\n0.125000 0.125000 0.125000 Mn\n0.375000 0.875000 0.625000 Mn\n0.624790 0.625210 0.125000 Co\n0.625000 0.875210 0.374790 Co\n0.625210 0.125000 0.624790 Co\n0.874790 0.875000 0.124790 Co\n0.875000 0.124790 0.874790 Co\n0.875210 0.374790 0.625000 Co\n0.124790 0.874790 0.875000 Co\n0.125000 0.624790 0.625210 Co\n0.125210 0.375000 0.375210 Co\n0.374790 0.625000 0.875210 Co\n0.375000 0.375210 0.125210 Co\n0.375210 0.125210 0.375000 Co\n0.611635 0.612411 0.888803 O\n0.611197 0.388365 0.112411 O\n0.609732 0.109732 0.390268 O\n0.637589 0.638365 0.361197 O\n0.612411 0.888803 0.611635 O\n0.640268 0.859732 0.140268 O\n0.638803 0.137589 0.861635 O\n0.638365 0.361197 0.637589 O\n0.861635 0.638803 0.137589 O\n0.861197 0.862411 0.361635 O\n0.859732 0.140268 0.640268 O\n0.887589 0.111197 0.111635 O\n0.862411 0.361635 0.861197 O\n0.890268 0.890268 0.890268 O\n0.888803 0.611635 0.612411 O\n0.888365 0.387589 0.388803 O\n0.111635 0.887589 0.111197 O\n0.111197 0.111635 0.887589 O\n0.109732 0.390268 0.609732 O\n0.137589 0.861635 0.638803 O\n0.112411 0.611197 0.388365 O\n0.140268 0.640268 0.859732 O\n0.138803 0.362411 0.138365 O\n0.138365 0.138803 0.362411 O\n0.361635 0.861197 0.862411 O\n0.361197 0.637589 0.638365 O\n0.359732 0.359732 0.359732 O\n0.387589 0.388803 0.888365 O\n0.362411 0.138365 0.138803 O\n0.390268 0.609732 0.109732 O\n0.388803 0.888365 0.387589 O\n0.388365 0.112411 0.611197 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.6357172101498945,
"density_atomic": 0.10460965428437231,
"volume": 535.3234401078206,
"volume_molar": 5.756773407958438,
"formula_full": "Li8 Mn4 Co12 O32",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -388.61759211,
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"updated_at": "2021-11-28T01:37:05.491000Z",
"spacegroup": 212
},
{
"id": "mp-780674",
"created_at": "2022-09-04T14:44:12.104631Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n7.881810 0.000000 0.000000\n0.879246 7.884773 0.000000\n1.353840 1.072534 8.092620\nLi Mn B O\n6 8 8 24\ndirect\n0.311870 0.150166 0.220238 Li\n0.705087 0.365892 0.271303 Li\n0.186956 0.844383 0.274157 Li\n0.813044 0.155617 0.725843 Li\n0.294913 0.634108 0.728697 Li\n0.688130 0.849834 0.779762 Li\n0.180749 0.996578 0.576199 Mn\n0.677060 0.987713 0.084622 Mn\n0.174443 0.493563 0.079165 Mn\n0.320780 0.490785 0.427515 Mn\n0.679220 0.509215 0.572485 Mn\n0.825557 0.506437 0.920835 Mn\n0.322940 0.012287 0.915378 Mn\n0.819251 0.003422 0.423801 Mn\n0.004257 0.326141 0.405570 B\n0.501446 0.167570 0.589044 B\n0.510878 0.337346 0.912206 B\n0.003559 0.828439 0.893850 B\n0.996441 0.171561 0.106150 B\n0.489122 0.662654 0.087794 B\n0.498554 0.832430 0.410956 B\n0.995743 0.673859 0.594430 B\n0.131392 0.047740 0.121123 O\n0.170298 0.341674 0.313350 O\n0.481744 0.182816 0.013601 O\n0.017884 0.330809 0.012668 O\n0.336495 0.135817 0.668807 O\n0.638333 0.050062 0.625596 O\n0.125667 0.550681 0.613425 O\n0.530588 0.316444 0.480820 O\n0.022828 0.829739 0.490492 O\n0.830989 0.146985 0.191822 O\n0.321722 0.643938 0.181524 O\n0.381550 0.464846 0.892487 O\n0.618450 0.535154 0.107513 O\n0.678278 0.356062 0.818476 O\n0.169011 0.853015 0.808178 O\n0.977172 0.170261 0.509508 O\n0.469412 0.683556 0.519180 O\n0.874333 0.449319 0.386575 O\n0.361667 0.949938 0.374404 O\n0.663505 0.864183 0.331193 O\n0.982116 0.669191 0.987332 O\n0.518256 0.817184 0.986399 O\n0.829702 0.658326 0.686650 O\n0.868608 0.952260 0.878877 O\n",
"nsites": 46,
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"B",
"O"
],
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"density": 3.1420288001851358,
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"volume": 502.926250134781,
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"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
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"spacegroup": 2
},
{
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}