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{
"id": "mp-703470",
"created_at": "2022-09-04T14:40:15.482548Z",
"structure_string": "As2 H12 N2 O8\n1.0\n-3.816262 3.816262 4.005154\n3.816262 -3.816262 4.005154\n3.816262 3.816262 -4.005154\nAs H N O\n2 12 2 8\ndirect\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.211581 0.807489 0.373063 H\n0.315575 0.442511 0.904092 H\n0.434425 0.838517 0.626937 H\n0.538419 0.411483 0.095908 H\n0.161483 0.788419 0.595908 H\n0.557489 0.461581 0.873063 H\n0.192511 0.565575 0.404092 H\n0.588517 0.684425 0.126937 H\n0.717827 0.125000 0.092827 H\n0.032173 0.625000 0.907173 H\n0.375000 0.282173 0.407173 H\n0.875000 0.967827 0.592827 H\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.704933 0.277939 0.244295 O\n0.716355 0.972061 0.926994 O\n0.033645 0.460638 0.755705 O\n0.045067 0.789362 0.073006 O\n0.539362 0.295067 0.573006 O\n0.027939 0.954933 0.744295 O\n0.722061 0.966355 0.426994 O\n0.210638 0.283645 0.255705 O\n",
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"formula_full": "As2 H12 N2 O8",
"formula_reduced": "AsH6NO4",
"formula_anonymous": "ABC4D6",
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{
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"created_at": "2022-09-04T14:40:39.016902Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n5.775096 0.000000 0.000000\n-0.026228 5.885113 0.000000\n-2.864229 -2.931018 4.290625\nLi Mn Ni O\n3 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.716603 0.741966 0.956909 O\n0.236132 0.741185 0.947682 O\n0.243712 0.276603 0.495274 O\n0.762953 0.290958 0.521491 O\n0.237047 0.709042 0.478509 O\n0.756288 0.723397 0.504726 O\n0.763868 0.258815 0.052318 O\n0.283397 0.258034 0.043091 O\n",
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"formula_full": "Li3 Mn3 Ni1 O8",
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"energy": -108.1533206,
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"updated_at": "2021-11-28T01:35:02.534000Z",
"spacegroup": 2
},
{
"id": "mp-697556",
"created_at": "2022-09-04T14:43:20.435845Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n3.081168 6.320426 0.000000\n-3.081168 6.320426 0.000000\n0.000000 2.538227 7.238458\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.659030 0.659030 0.779584 Cr\n0.340970 0.340970 0.220416 Cr\n0.000000 0.000000 0.000000 Cd\n0.924185 0.924185 0.693416 H\n0.075815 0.075815 0.306585 H\n0.911052 0.179664 0.641298 H\n0.179664 0.911052 0.641298 H\n0.088948 0.820336 0.358702 H\n0.820336 0.088948 0.358702 H\n0.400621 0.400621 0.771476 H\n0.599379 0.599379 0.228524 H\n0.353344 0.353344 0.591398 H\n0.646656 0.646656 0.408602 H\n0.144586 0.413170 0.790717 H\n0.413170 0.144586 0.790717 H\n0.855414 0.586830 0.209283 H\n0.586830 0.855414 0.209283 H\n0.002710 0.002710 0.706892 N\n0.997290 0.997290 0.293108 N\n0.328582 0.328582 0.735410 N\n0.671418 0.671418 0.264590 N\n0.864390 0.419147 0.911710 O\n0.419147 0.864390 0.911710 O\n0.135610 0.580853 0.088290 O\n0.580853 0.135610 0.088290 O\n0.568649 0.568649 0.661785 O\n0.431351 0.431351 0.338215 O\n0.788369 0.788369 0.632747 O\n0.211631 0.211631 0.367253 O\n",
"nsites": 29,
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"elements": [
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],
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"volume_molar": 5.8545118405657535,
"formula_full": "Cr2 Cd1 H14 N4 O8",
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"spacegroup": 12
},
{
"id": "mp-754393",
"created_at": "2022-09-04T14:48:06.963961Z",
"structure_string": "Li5 Mn7 O12\n1.0\n4.549138 2.612427 0.000000\n-4.549138 2.612427 0.000000\n0.000000 1.762800 9.816273\nLi Mn O\n5 7 12\ndirect\n0.841886 0.664100 0.753009 Li\n0.667934 0.843693 0.245180 Li\n0.335900 0.158114 0.246991 Li\n0.156307 0.332066 0.754820 Li\n0.084544 0.915456 0.000000 Li\n0.921298 0.078702 0.500000 Mn\n0.001735 0.508814 0.244172 Mn\n0.750712 0.249288 0.000000 Mn\n0.491186 0.998265 0.755828 Mn\n0.578587 0.421413 0.500000 Mn\n0.422413 0.577587 0.000000 Mn\n0.250060 0.749940 0.500000 Mn\n0.017781 0.224805 0.119334 O\n0.775195 0.982219 0.880666 O\n0.889661 0.391648 0.617545 O\n0.608352 0.110339 0.382455 O\n0.706051 0.517750 0.115361 O\n0.482250 0.293949 0.884639 O\n0.548815 0.724466 0.625063 O\n0.275534 0.451185 0.374937 O\n0.387592 0.872350 0.118574 O\n0.127650 0.612408 0.881426 O\n0.218382 0.039825 0.630627 O\n0.960175 0.781618 0.369373 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.350389072325928,
"density_atomic": 0.10286351076257605,
"volume": 233.31888851621537,
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"formula_full": "Li5 Mn7 O12",
"formula_reduced": "Li5Mn7O12",
"formula_anonymous": "A5B7C12",
"energy": -183.16268279,
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"updated_at": "2021-11-28T01:38:24.581000Z",
"spacegroup": 5
},
{
"id": "mp-1246337",
"created_at": "2022-09-04T14:40:15.423545Z",
"structure_string": "Co2 Re2 N4\n1.0\n2.824176 0.000000 0.000000\n-1.412088 2.445953 0.000000\n0.000000 0.000000 11.258707\nCo Re N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666682 0.333362 0.250000 Re\n0.333318 0.666638 0.750000 Re\n0.666644 0.333288 0.633435 N\n0.333356 0.666712 0.366565 N\n0.333356 0.666712 0.133435 N\n0.666644 0.333288 0.866565 N\n",
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"volume": 77.77291602686195,
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"formula_full": "Co2 Re2 N4",
"formula_reduced": "CoReN2",
"formula_anonymous": "ABC2",
"energy": -70.90333266,
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},
{
"id": "mp-1201030",
"created_at": "2022-09-04T14:41:19.318299Z",
"structure_string": "Sr1 B12 H12 O8\n1.0\n4.225526 2.439609 5.186753\n-4.225526 2.439609 5.186753\n0.000000 -4.879217 5.186753\nSr B H O\n1 12 12 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.489580 0.722021 0.555794 B\n0.722021 0.555794 0.489580 B\n0.555794 0.489580 0.722021 B\n0.510420 0.277979 0.444206 B\n0.277979 0.444206 0.510420 B\n0.444206 0.510420 0.277979 B\n0.306912 0.706242 0.414142 B\n0.706242 0.414142 0.306912 B\n0.414142 0.306912 0.706242 B\n0.693088 0.293758 0.585858 B\n0.293758 0.585858 0.693088 B\n0.585858 0.693088 0.293758 B\n0.475276 0.874931 0.599203 H\n0.874931 0.599203 0.475276 H\n0.599203 0.475276 0.874931 H\n0.524724 0.125069 0.400797 H\n0.125069 0.400797 0.524724 H\n0.400797 0.524724 0.125069 H\n0.191040 0.054173 0.282483 H\n0.054173 0.282483 0.191040 H\n0.282483 0.191040 0.054173 H\n0.808960 0.945827 0.717517 H\n0.945827 0.717517 0.808960 H\n0.717517 0.808960 0.945827 H\n0.796516 0.796516 0.796516 O\n0.203484 0.203484 0.203484 O\n0.836171 0.147916 0.663199 O\n0.147916 0.663199 0.836171 O\n0.663199 0.836171 0.147916 O\n0.163829 0.852084 0.336801 O\n0.852084 0.336801 0.163829 O\n0.336801 0.163829 0.852084 O\n",
"nsites": 33,
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"formula_full": "Sr1 B12 H12 O8",
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"energy": -193.30433132,
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{
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"structure_string": "Mg14 V1 Co1 O16\n1.0\n8.563414 0.000000 0.000000\n0.000000 8.563414 0.000000\n0.000000 0.000000 4.242028\nMg V Co O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248756 0.500000 Mg\n0.000000 0.751244 0.500000 Mg\n0.500000 0.246989 0.500000 Mg\n0.500000 0.753011 0.500000 Mg\n0.248756 0.000000 0.500000 Mg\n0.246989 0.500000 0.500000 Mg\n0.751244 0.000000 0.500000 Mg\n0.753011 0.500000 0.500000 Mg\n0.247390 0.247390 0.000000 Mg\n0.247390 0.752610 0.000000 Mg\n0.752610 0.247390 0.000000 Mg\n0.752610 0.752610 0.000000 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Co\n0.257227 0.000000 0.000000 O\n0.248847 0.500000 0.000000 O\n0.742773 0.000000 0.000000 O\n0.751153 0.500000 0.000000 O\n0.249969 0.249969 0.500000 O\n0.249969 0.750031 0.500000 O\n0.750031 0.249969 0.500000 O\n0.750031 0.750031 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.257227 0.000000 O\n0.000000 0.742773 0.000000 O\n0.500000 0.248847 0.000000 O\n0.500000 0.751153 0.000000 O\n",
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"formula_full": "Mg14 V1 Co1 O16",
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"spacegroup": 123
},
{
"id": "mp-1246147",
"created_at": "2022-09-04T14:47:12.839316Z",
"structure_string": "Mn2 Fe9 N8\n1.0\n8.856401 -0.531862 0.165504\n1.031171 3.649582 0.000000\n1.996288 -0.564040 5.658519\nMn Fe N\n2 9 8\ndirect\n0.356237 0.821881 0.785097 Mn\n0.643763 0.178119 0.214903 Mn\n0.000000 0.500000 0.500000 Fe\n0.029811 0.985094 0.753616 Fe\n0.970189 0.014906 0.246384 Fe\n0.699282 0.650359 0.490852 Fe\n0.300718 0.349641 0.509148 Fe\n0.840707 0.579647 0.983027 Fe\n0.159293 0.420353 0.016973 Fe\n0.406066 0.796967 0.187988 Fe\n0.593934 0.203033 0.812012 Fe\n0.209849 0.895076 0.088317 N\n0.790151 0.104924 0.911683 N\n0.281016 0.859492 0.533915 N\n0.718984 0.140508 0.466085 N\n0.553403 0.723298 0.820214 N\n0.446597 0.276702 0.179786 N\n0.928321 0.535839 0.246350 N\n0.071679 0.464161 0.753650 N\n",
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"formula_full": "Mn2 Fe9 N8",
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{
"id": "mp-1285355",
"created_at": "2022-09-04T14:39:12.657312Z",
"structure_string": "Al4 Ni2 O8\n1.0\n1.681308 4.748751 2.907121\n-0.034202 0.050321 5.751733\n3.320794 -4.697149 -0.060964\nAl Ni O\n4 2 8\ndirect\n0.501682 0.499759 0.499721 Al\n0.998326 0.499740 0.499774 Al\n0.498453 0.501275 0.998157 Al\n0.001593 0.998083 0.501307 Al\n0.249805 0.130518 0.130142 Ni\n0.750058 0.880252 0.880427 Ni\n0.035100 0.725482 0.295460 O\n0.971959 0.265103 0.709255 O\n0.465026 0.295317 0.725558 O\n0.527910 0.709414 0.264993 O\n0.027970 0.737203 0.737684 O\n0.964980 0.260277 0.259992 O\n0.472048 0.737644 0.737184 O\n0.535091 0.259931 0.260345 O\n",
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"formula_full": "Al4 Ni2 O8",
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{
"id": "mp-642991",
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"structure_string": "Tb1 H3 C3 O6\n1.0\n3.304707 -5.241569 0.000000\n3.304707 5.241569 0.000000\n-5.008901 0.000000 3.647745\nTb H C O\n1 3 3 6\ndirect\n0.999523 0.999523 0.999523 Tb\n0.360010 0.845480 0.360010 H\n0.360010 0.360010 0.845480 H\n0.845480 0.360010 0.360010 H\n0.606071 0.146222 0.606071 C\n0.606071 0.606071 0.146222 C\n0.146222 0.606071 0.606071 C\n0.885662 0.282546 0.885662 O\n0.885662 0.885662 0.282546 O\n0.282546 0.885662 0.885662 O\n0.586858 0.336026 0.586858 O\n0.586858 0.586858 0.336026 O\n0.336026 0.586858 0.586858 O\n",
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},
{
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"created_at": "2022-09-04T14:41:59.219388Z",
"structure_string": "Li3 Mn3 Co1 O8\n1.0\n5.179757 -2.932331 0.000000\n5.179757 2.932331 0.000000\n3.519725 0.000000 4.799999\nLi Mn Co O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.232419 0.232419 0.742123 O\n0.749587 0.749587 0.749587 O\n0.742123 0.232419 0.232419 O\n0.232419 0.742123 0.232419 O\n0.767581 0.257877 0.767581 O\n0.257877 0.767581 0.767581 O\n0.250413 0.250413 0.250413 O\n0.767581 0.767581 0.257877 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li3 Mn3 Co1 O8",
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{
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"structure_string": "Na4 Co2 H16 C4 O20\n1.0\n3.615417 4.325946 0.000000\n-3.615417 4.325946 0.000000\n0.000000 1.863454 14.295133\nNa Co H C O\n4 2 16 4 20\ndirect\n0.403511 0.755770 0.563578 Na\n0.244230 0.596489 0.936422 Na\n0.596489 0.244230 0.436422 Na\n0.755770 0.403511 0.063578 Na\n0.041805 0.958195 0.750000 Co\n0.958195 0.041805 0.250000 Co\n0.533980 0.214314 0.628041 H\n0.785686 0.466020 0.871959 H\n0.466020 0.785686 0.371959 H\n0.214314 0.533980 0.128041 H\n0.742348 0.362280 0.624313 H\n0.637720 0.257652 0.875687 H\n0.257652 0.637720 0.375687 H\n0.362280 0.742348 0.124313 H\n0.851065 0.763897 0.440754 H\n0.236103 0.148935 0.059246 H\n0.148935 0.236103 0.559246 H\n0.763897 0.851065 0.940754 H\n0.888773 0.800913 0.545950 H\n0.199087 0.111227 0.954050 H\n0.111227 0.199087 0.454050 H\n0.800913 0.888773 0.045950 H\n0.484114 0.964344 0.785986 C\n0.035656 0.515886 0.714014 C\n0.515886 0.035656 0.214014 C\n0.964344 0.484114 0.285986 C\n0.291299 0.958698 0.845374 O\n0.041302 0.708701 0.654626 O\n0.708701 0.041301 0.154626 O\n0.958698 0.291299 0.345374 O\n0.051454 0.542350 0.800662 O\n0.457650 0.948546 0.699338 O\n0.948546 0.457650 0.199338 O\n0.542350 0.051454 0.300662 O\n0.686471 0.989194 0.816736 O\n0.010806 0.313529 0.683264 O\n0.313529 0.010806 0.183264 O\n0.989194 0.686471 0.316736 O\n0.593789 0.355944 0.594002 O\n0.644056 0.406211 0.905998 O\n0.406211 0.644056 0.405998 O\n0.355944 0.593789 0.094002 O\n0.221511 0.150528 0.504096 O\n0.849472 0.778489 0.995904 O\n0.778489 0.849472 0.495904 O\n0.150528 0.221511 0.004096 O\n",
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"formula_full": "Na4 Co2 H16 C4 O20",
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}
]
}