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{
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{
"id": "mp-1101526",
"created_at": "2022-09-04T14:40:10.853341Z",
"structure_string": "Li2 Co4 P10 O30\n1.0\n8.464346 0.000000 0.000000\n0.000000 5.276820 0.000000\n0.000000 4.123928 12.888091\nLi Co P O\n2 4 10 30\ndirect\n0.005528 0.054881 0.469174 Li\n0.994472 0.054881 0.969174 Li\n0.685309 0.934378 0.967538 Co\n0.691159 0.060992 0.539401 Co\n0.314691 0.934378 0.467538 Co\n0.308841 0.060992 0.039401 Co\n0.178233 0.363431 0.601981 P\n0.508491 0.497856 0.641944 P\n0.942339 0.001832 0.749465 P\n0.506733 0.498058 0.861060 P\n0.821767 0.363431 0.101981 P\n0.491509 0.497856 0.141944 P\n0.057661 0.001832 0.249465 P\n0.493267 0.498058 0.361060 P\n0.822865 0.645391 0.394092 P\n0.177135 0.645391 0.894092 P\n0.133617 0.065154 0.340118 O\n0.487581 0.207860 0.924932 O\n0.489494 0.792634 0.583517 O\n0.136922 0.361185 0.952459 O\n0.858169 0.650741 0.047495 O\n0.810446 0.171354 0.039601 O\n0.510506 0.792634 0.083517 O\n0.380926 0.342596 0.098506 O\n0.658862 0.351339 0.167635 O\n0.149800 0.937337 0.166148 O\n0.938905 0.250776 0.198455 O\n0.426290 0.487343 0.252957 O\n0.937412 0.751265 0.295823 O\n0.189300 0.847117 0.952087 O\n0.660827 0.641197 0.330594 O\n0.386150 0.669889 0.399417 O\n0.512419 0.207860 0.424932 O\n0.863078 0.361185 0.452459 O\n0.339173 0.641197 0.830594 O\n0.189554 0.171354 0.539601 O\n0.141831 0.650741 0.547495 O\n0.613850 0.669889 0.899417 O\n0.619074 0.342596 0.598506 O\n0.341138 0.351339 0.667635 O\n0.850200 0.937337 0.666148 O\n0.061095 0.250776 0.698455 O\n0.573710 0.487343 0.752957 O\n0.062588 0.751265 0.795823 O\n0.866383 0.065154 0.840118 O\n0.810700 0.847117 0.452087 O\n",
"nsites": 46,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.07991044514421612,
"volume": 575.644396886825,
"volume_molar": 7.536112142951666,
"formula_full": "Li2 Co4 P10 O30",
"formula_reduced": "LiCo2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -347.14574883999995,
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"updated_at": "2021-11-28T01:34:51.208000Z",
"spacegroup": 7
},
{
"id": "mp-777816",
"created_at": "2022-09-04T14:40:08.078994Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n7.958667 -4.241907 0.000000\n7.958667 4.241907 0.000000\n5.697763 0.000000 6.990683\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.266076 0.921021 0.663684 Li\n0.921021 0.663684 0.266076 Li\n0.663684 0.266076 0.921021 Li\n0.335540 0.736959 0.077483 Li\n0.077483 0.335540 0.736959 Li\n0.736959 0.077483 0.335540 Li\n0.652400 0.652400 0.652400 Mn\n0.145849 0.145849 0.145849 Mn\n0.853494 0.853494 0.853494 V\n0.348935 0.348935 0.348935 V\n0.959092 0.250490 0.539957 P\n0.539957 0.959092 0.250490 P\n0.250490 0.539957 0.959092 P\n0.749178 0.459178 0.041477 P\n0.459178 0.041477 0.749178 P\n0.041477 0.749178 0.459178 P\n0.156410 0.208819 0.537587 O\n0.834308 0.463240 0.507914 O\n0.507914 0.834308 0.463240 O\n0.537587 0.156410 0.208819 O\n0.208819 0.537587 0.156410 O\n0.990733 0.198079 0.389488 O\n0.745518 0.867162 0.119256 O\n0.389488 0.990733 0.198079 O\n0.463240 0.507914 0.834308 O\n0.119256 0.745518 0.867162 O\n0.198079 0.389488 0.990733 O\n0.867162 0.119256 0.745518 O\n0.140112 0.870476 0.256207 O\n0.802113 0.615794 0.002661 O\n0.870476 0.256207 0.140112 O\n0.533554 0.495549 0.166261 O\n0.615794 0.002661 0.802113 O\n0.256207 0.140112 0.870476 O\n0.002661 0.802113 0.615794 O\n0.792792 0.457084 0.848061 O\n0.457084 0.848061 0.792792 O\n0.495549 0.166261 0.533554 O\n0.166261 0.533554 0.495549 O\n0.848061 0.792792 0.457084 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8961491612527945,
"density_atomic": 0.08474399041980162,
"volume": 472.009871164309,
"volume_molar": 7.106274710652335,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.44941423,
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"updated_at": "2021-11-28T01:34:46.553000Z",
"spacegroup": 146
},
{
"id": "mp-1180278",
"created_at": "2022-09-04T14:40:43.348709Z",
"structure_string": "Na4 Cl4 O12\n1.0\n8.446760 0.000000 0.000000\n2.835720 7.995247 0.000000\n2.895296 2.002391 7.754081\nNa Cl O\n4 4 12\ndirect\n0.565239 0.956905 0.392930 Na\n0.893535 0.565840 0.458169 Na\n0.446766 0.439840 0.943259 Na\n0.961849 0.890313 0.069387 Na\n0.650691 0.124019 0.051810 Cl\n0.550617 0.642810 0.627499 Cl\n0.129713 0.549396 0.146023 Cl\n0.896245 0.895528 0.397766 Cl\n0.125896 0.757364 0.692647 O\n0.377147 0.853951 0.004699 O\n0.189409 0.130793 0.250965 O\n0.093918 0.883237 0.750012 O\n0.850372 0.508105 0.877525 O\n0.613264 0.455487 0.319648 O\n0.877931 0.248425 0.590301 O\n0.507442 0.371947 0.348149 O\n0.817012 0.617265 0.957595 O\n0.748899 0.191980 0.631030 O\n0.247999 0.094052 0.376523 O\n0.456057 0.822741 0.114063 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O",
"density": 1.3500987537299878,
"density_atomic": 0.03819245912861102,
"volume": 523.6635832390654,
"volume_molar": 15.767879045758143,
"formula_full": "Na4 Cl4 O12",
"formula_reduced": "NaClO3",
"formula_anonymous": "ABC3",
"energy": -86.15238143,
"energy_per_atom": -4.3076190715000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.564000Z",
"spacegroup": 1
},
{
"id": "mp-1211182",
"created_at": "2022-09-04T14:39:45.215225Z",
"structure_string": "Li1 Cr4 In1 S8\n1.0\n0.000000 5.113460 5.113460\n5.113460 0.000000 5.113460\n5.113460 5.113460 0.000000\nLi Cr In S\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.370333 0.370333 0.370333 Cr\n0.370333 0.370333 0.889000 Cr\n0.370333 0.889000 0.370333 Cr\n0.889000 0.370333 0.370333 Cr\n0.750000 0.750000 0.750000 In\n0.137508 0.137508 0.137508 S\n0.137508 0.137508 0.587476 S\n0.137508 0.587476 0.137508 S\n0.587476 0.137508 0.137508 S\n0.609611 0.609611 0.609611 S\n0.609611 0.609611 0.171168 S\n0.609611 0.171168 0.609611 S\n0.171168 0.609611 0.609611 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"In",
"S"
],
"chemical_system": "Cr-In-Li-S",
"density": 3.6405524723239115,
"density_atomic": 0.052354431840889004,
"volume": 267.4081163280994,
"volume_molar": 11.502637977816207,
"formula_full": "Li1 Cr4 In1 S8",
"formula_reduced": "LiCr4InS8",
"formula_anonymous": "ABC4D8",
"energy": -91.39879017,
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"updated_at": "2021-11-28T01:34:26.377000Z",
"spacegroup": 216
},
{
"id": "mp-1400392",
"created_at": "2022-09-04T14:42:14.658228Z",
"structure_string": "Mg2 Cr4 S8\n1.0\n0.000000 5.101452 5.101452\n5.101452 0.000000 5.101452\n5.101452 5.101452 0.000000\nMg Cr S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.888281 0.335158 0.888281 S\n0.361719 0.361719 0.914842 S\n0.361719 0.361719 0.361719 S\n0.914842 0.361719 0.361719 S\n0.888281 0.888281 0.888281 S\n0.335158 0.888281 0.888281 S\n0.361719 0.914842 0.361719 S\n0.888281 0.888281 0.335158 S\n",
"nsites": 14,
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"elements": [
"Mg",
"Cr",
"S"
],
"chemical_system": "Cr-Mg-S",
"density": 3.2088682824446013,
"density_atomic": 0.052725004555324174,
"volume": 265.5286636402249,
"volume_molar": 11.42179277325806,
"formula_full": "Mg2 Cr4 S8",
"formula_reduced": "Mg(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -91.78099313,
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"spacegroup": 227
},
{
"id": "mp-766821",
"created_at": "2022-09-04T14:42:03.638729Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.441088 0.000000 0.000000\n-0.065841 8.466381 0.000000\n-0.044862 -0.952462 9.887665\nLi Co P C O\n12 4 4 4 28\ndirect\n0.741874 0.894055 0.393194 Li\n0.744922 0.899092 0.881280 Li\n0.508568 0.723701 0.137115 Li\n0.997885 0.726620 0.613569 Li\n0.511018 0.723710 0.609755 Li\n0.252219 0.651160 0.398469 Li\n0.472744 0.282169 0.375022 Li\n0.028229 0.283668 0.376303 Li\n0.476403 0.277403 0.871408 Li\n0.018781 0.274576 0.871469 Li\n0.250800 0.100158 0.114618 Li\n0.250275 0.103490 0.610345 Li\n0.995810 0.730460 0.143630 Co\n0.252797 0.667214 0.893809 Co\n0.750795 0.330893 0.103264 Co\n0.751480 0.331724 0.604115 Co\n0.752523 0.590487 0.362160 P\n0.751037 0.586268 0.865422 P\n0.248583 0.409041 0.140742 P\n0.251482 0.415739 0.639357 P\n0.242389 0.962602 0.347647 C\n0.246860 0.961406 0.848058 C\n0.750791 0.038371 0.151326 C\n0.749084 0.038451 0.650624 C\n0.250461 0.930636 0.470445 O\n0.755994 0.893228 0.188692 O\n0.252997 0.929218 0.972951 O\n0.236542 0.846712 0.248118 O\n0.746178 0.892639 0.680699 O\n0.239986 0.841733 0.754913 O\n0.941938 0.693559 0.411148 O\n0.560158 0.689951 0.405107 O\n0.939175 0.690681 0.926771 O\n0.564728 0.691204 0.917200 O\n0.247142 0.577571 0.088887 O\n0.762587 0.568078 0.200832 O\n0.254332 0.579029 0.586659 O\n0.760633 0.567959 0.708864 O\n0.249001 0.427753 0.296020 O\n0.750316 0.423091 0.412439 O\n0.249917 0.433559 0.797990 O\n0.749038 0.419817 0.916164 O\n0.061863 0.304959 0.083136 O\n0.437523 0.311559 0.082967 O\n0.438156 0.308984 0.588628 O\n0.063717 0.308796 0.586236 O\n0.741139 0.157909 0.243060 O\n0.245746 0.108351 0.314986 O\n0.752273 0.156205 0.746292 O\n0.753657 0.064960 0.026223 O\n0.249025 0.105932 0.815110 O\n0.748430 0.073466 0.526766 O\n",
"nsites": 52,
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"C",
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],
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"volume": 539.2011192020809,
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"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -367.53484608,
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"updated_at": "2021-11-28T01:35:38.412000Z",
"spacegroup": 1
},
{
"id": "mp-2832",
"created_at": "2022-09-04T14:42:54.367977Z",
"structure_string": "Cr4 Se6\n1.0\n6.173610 -3.179604 0.000000\n6.173610 3.179604 0.000000\n4.536013 0.000000 5.258129\nCr Se\n4 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.676095 0.676095 0.676095 Cr\n0.323905 0.323905 0.323905 Cr\n0.737924 0.095833 0.403751 Se\n0.403751 0.737924 0.095833 Se\n0.095833 0.403751 0.737924 Se\n0.262076 0.904167 0.596249 Se\n0.596249 0.262076 0.904167 Se\n0.904167 0.596249 0.262076 Se\n",
"nsites": 10,
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"elements": [
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"Se"
],
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"density": 5.483997132409781,
"density_atomic": 0.04844249937398963,
"volume": 206.43030663627007,
"volume_molar": 12.431523636935806,
"formula_full": "Cr4 Se6",
"formula_reduced": "Cr2Se3",
"formula_anonymous": "A2B3",
"energy": -67.69157627999999,
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"updated_at": "2021-11-28T01:36:06.115000Z",
"spacegroup": 148
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{
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{
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"created_at": "2022-09-04T14:42:43.570481Z",
"structure_string": "Re4 Te32 Cl24\n1.0\n5.062995 6.320227 0.000000\n-5.062995 6.320227 0.000000\n0.000000 0.262331 32.322313\nRe Te Cl\n4 32 24\ndirect\n0.578183 0.421817 0.750000 Re\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.421817 0.578183 0.250000 Re\n0.945302 0.709519 0.359653 Te\n0.918054 0.114105 0.436709 Te\n0.749917 0.020393 0.581960 Te\n0.275303 0.288330 0.879780 Te\n0.784016 0.823317 0.433021 Te\n0.857814 0.838199 0.688764 Te\n0.276674 0.057890 0.687054 Te\n0.290481 0.054698 0.140347 Te\n0.711670 0.724697 0.620220 Te\n0.763298 0.185950 0.160324 Te\n0.114105 0.918054 0.936709 Te\n0.057890 0.276674 0.187054 Te\n0.885895 0.081946 0.063291 Te\n0.054698 0.290481 0.640347 Te\n0.723326 0.942110 0.312946 Te\n0.142186 0.161801 0.311236 Te\n0.979607 0.250083 0.918040 Te\n0.709519 0.945302 0.859653 Te\n0.161801 0.142186 0.811236 Te\n0.288330 0.275303 0.379780 Te\n0.215984 0.176683 0.566979 Te\n0.176683 0.215984 0.066979 Te\n0.724697 0.711670 0.120220 Te\n0.250083 0.979607 0.418040 Te\n0.838199 0.857814 0.188764 Te\n0.020393 0.749917 0.081960 Te\n0.814050 0.236702 0.339676 Te\n0.081946 0.885895 0.563291 Te\n0.185950 0.763298 0.660324 Te\n0.942110 0.723326 0.812946 Te\n0.823317 0.784016 0.933021 Te\n0.236702 0.814050 0.839676 Te\n0.390906 0.872915 0.240622 Cl\n0.278900 0.459864 0.756376 Cl\n0.540136 0.721100 0.743624 Cl\n0.784352 0.434060 0.522531 Cl\n0.209193 0.517600 0.985962 Cl\n0.448596 0.605326 0.322317 Cl\n0.605326 0.448596 0.822317 Cl\n0.609094 0.127085 0.759378 Cl\n0.410599 0.465497 0.569205 Cl\n0.465497 0.410599 0.069205 Cl\n0.589401 0.534503 0.430795 Cl\n0.534503 0.589401 0.930795 Cl\n0.434060 0.784352 0.022531 Cl\n0.565940 0.215648 0.977469 Cl\n0.482400 0.790807 0.514038 Cl\n0.517600 0.209193 0.485962 Cl\n0.127085 0.609094 0.259378 Cl\n0.872915 0.390906 0.740622 Cl\n0.790807 0.482400 0.014038 Cl\n0.721100 0.540136 0.243624 Cl\n0.394674 0.551404 0.177683 Cl\n0.459864 0.278900 0.256376 Cl\n0.215648 0.565940 0.477469 Cl\n0.551404 0.394674 0.677683 Cl\n",
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{
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"structure_string": "Ca4 Co4 O8\n1.0\n3.101328 0.000000 0.000000\n-0.243502 8.327972 0.000000\n-1.477798 -3.304424 8.320443\nCa Co O\n4 4 8\ndirect\n0.937926 0.826981 0.182843 Ca\n0.742119 0.351227 0.798247 Ca\n0.876629 0.079292 0.003689 Ca\n0.546697 0.300083 0.418163 Ca\n0.884495 0.461652 0.123407 Co\n0.549717 0.688693 0.446044 Co\n0.122765 0.034721 0.618276 Co\n0.207860 0.668553 0.721391 Co\n0.135748 0.270453 0.596260 O\n0.460658 0.038934 0.181670 O\n0.064179 0.548171 0.488780 O\n0.421143 0.612255 0.193184 O\n0.346790 0.314057 0.018473 O\n0.053152 0.832360 0.435202 O\n0.768561 0.688780 0.858860 O\n0.689174 0.058171 0.754849 O\n",
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"structure_string": "Li6 Mn3 Cu1 P6 O24\n1.0\n8.426361 0.000000 0.000000\n3.918885 7.517505 0.000000\n4.166395 2.605529 7.309181\nLi Mn Cu P O\n6 3 1 6 24\ndirect\n0.022356 0.991133 0.988510 Li\n0.753024 0.149808 0.358413 Li\n0.483662 0.515392 0.486306 Li\n0.228472 0.843433 0.660604 Li\n0.660542 0.211980 0.854403 Li\n0.836307 0.676765 0.204515 Li\n0.142099 0.145452 0.136559 Mn\n0.359073 0.358839 0.355480 Mn\n0.648370 0.642845 0.649240 Mn\n0.855496 0.852943 0.839420 Cu\n0.058040 0.749135 0.449268 P\n0.447613 0.051085 0.745006 P\n0.750089 0.453250 0.050322 P\n0.253470 0.541370 0.967502 P\n0.537218 0.967537 0.249770 P\n0.952463 0.249855 0.539556 P\n0.127888 0.298895 0.491574 O\n0.311646 0.503377 0.125107 O\n0.054673 0.918137 0.266044 O\n0.516945 0.120643 0.312552 O\n0.246612 0.585647 0.423788 O\n0.051976 0.796743 0.599467 O\n0.254154 0.071541 0.891408 O\n0.453499 0.236390 0.570176 O\n0.591337 0.429823 0.244025 O\n0.197569 0.380430 0.994393 O\n0.091888 0.732904 0.951083 O\n0.365377 0.012301 0.202839 O\n0.604671 0.032490 0.802139 O\n0.905639 0.256910 0.081426 O\n0.804501 0.617384 0.023751 O\n0.412320 0.566244 0.775376 O\n0.560137 0.768832 0.399559 O\n0.723646 0.962303 0.085929 O\n0.952543 0.210240 0.388545 O\n0.761116 0.408962 0.582118 O\n0.492127 0.884530 0.688270 O\n0.949659 0.079519 0.724583 O\n0.696016 0.478627 0.897952 O\n0.885768 0.695310 0.494023 O\n",
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}