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{
"id": "mp-776632",
"created_at": "2022-09-04T14:39:11.638967Z",
"structure_string": "Li4 Mn16 P24 O84\n1.0\n-7.669394 0.000000 0.027542\n-0.033501 0.000000 9.610728\n0.000000 22.184029 0.000000\nLi Mn P O\n4 16 24 84\ndirect\n0.970062 0.776084 0.611389 Li\n0.529936 0.723914 0.111388 Li\n0.470062 0.276084 0.888611 Li\n0.029936 0.223914 0.388612 Li\n0.940786 0.775731 0.255602 Mn\n0.559214 0.724269 0.755602 Mn\n0.440786 0.275731 0.244398 Mn\n0.059214 0.224269 0.744398 Mn\n0.960162 0.709801 0.760122 Mn\n0.967136 0.269748 0.512356 Mn\n0.532864 0.230252 0.012356 Mn\n0.539838 0.790199 0.260122 Mn\n0.460162 0.209801 0.739878 Mn\n0.467136 0.769748 0.987644 Mn\n0.032864 0.730252 0.487644 Mn\n0.039838 0.290199 0.239878 Mn\n0.941238 0.244477 0.994652 Mn\n0.558762 0.255523 0.494652 Mn\n0.441238 0.744477 0.505348 Mn\n0.058762 0.755523 0.005348 Mn\n0.762193 0.997127 0.684961 P\n0.771012 0.834247 0.884729 P\n0.757120 0.158832 0.854542 P\n0.756572 0.445560 0.699654 P\n0.738366 0.967172 0.546488 P\n0.732199 0.531497 0.562987 P\n0.767801 0.968503 0.062987 P\n0.761634 0.532828 0.046488 P\n0.743428 0.054440 0.199654 P\n0.742880 0.341168 0.354542 P\n0.728988 0.665753 0.384729 P\n0.737807 0.502873 0.184961 P\n0.262193 0.497127 0.815039 P\n0.271012 0.334247 0.615271 P\n0.257120 0.658832 0.645458 P\n0.256572 0.945560 0.800346 P\n0.238366 0.467172 0.953512 P\n0.232199 0.031497 0.937013 P\n0.267801 0.468503 0.437013 P\n0.261634 0.032828 0.453512 P\n0.243428 0.554440 0.300346 P\n0.242880 0.841168 0.145458 P\n0.228988 0.165753 0.115271 P\n0.237807 0.002873 0.315039 P\n0.942326 0.597900 0.043902 O\n0.934197 0.378565 0.708044 O\n0.920302 0.799886 0.926370 O\n0.894334 0.619642 0.557133 O\n0.917455 0.207831 0.821664 O\n0.925712 0.074542 0.704478 O\n0.939720 0.892263 0.053411 O\n0.918053 0.321618 0.318145 O\n0.911142 0.689396 0.409274 O\n0.907761 0.424761 0.184583 O\n0.900441 0.132565 0.220298 O\n0.880702 0.895591 0.511716 O\n0.811059 0.950863 0.615490 O\n0.784342 0.995409 0.865400 O\n0.783245 0.750071 0.824202 O\n0.773749 0.023757 0.130578 O\n0.776557 0.265464 0.414529 O\n0.751079 0.853129 0.716365 O\n0.757134 0.589275 0.732668 O\n0.768442 0.373457 0.033195 O\n0.756332 0.100945 0.023163 O\n0.743668 0.399055 0.523163 O\n0.731558 0.126543 0.533195 O\n0.742866 0.910725 0.232668 O\n0.748921 0.646871 0.216365 O\n0.723443 0.234536 0.914529 O\n0.726251 0.476243 0.630578 O\n0.716755 0.749929 0.324202 O\n0.715658 0.504591 0.365400 O\n0.688941 0.549137 0.115490 O\n0.619298 0.604409 0.011716 O\n0.599559 0.367435 0.720298 O\n0.592239 0.075239 0.684583 O\n0.588858 0.810604 0.909274 O\n0.581947 0.178382 0.818145 O\n0.560280 0.607737 0.553411 O\n0.574288 0.425458 0.204478 O\n0.582545 0.292169 0.321664 O\n0.605666 0.880358 0.057133 O\n0.579698 0.700114 0.426370 O\n0.565803 0.121435 0.208044 O\n0.557674 0.902100 0.543902 O\n0.442326 0.097900 0.456098 O\n0.434197 0.878565 0.791956 O\n0.420302 0.299886 0.573630 O\n0.394334 0.119642 0.942867 O\n0.417455 0.707831 0.678336 O\n0.425712 0.574542 0.795522 O\n0.439720 0.392263 0.446589 O\n0.418053 0.821618 0.181855 O\n0.411142 0.189396 0.090726 O\n0.407761 0.924761 0.315417 O\n0.400441 0.632565 0.279702 O\n0.380702 0.395591 0.988284 O\n0.311059 0.450863 0.884510 O\n0.284342 0.495409 0.634600 O\n0.283245 0.250071 0.675798 O\n0.273749 0.523757 0.369422 O\n0.276557 0.765464 0.085471 O\n0.251079 0.353129 0.783635 O\n0.257134 0.089275 0.767332 O\n0.268442 0.873457 0.466805 O\n0.256332 0.600945 0.476837 O\n0.243668 0.899055 0.976837 O\n0.231558 0.626543 0.966805 O\n0.242866 0.410725 0.267332 O\n0.248921 0.146871 0.283635 O\n0.223443 0.734536 0.585471 O\n0.226251 0.976243 0.869422 O\n0.216755 0.249929 0.175798 O\n0.215658 0.004591 0.134600 O\n0.188941 0.049137 0.384510 O\n0.119298 0.104409 0.488284 O\n0.099559 0.867435 0.779702 O\n0.092239 0.575239 0.815417 O\n0.088858 0.310604 0.590726 O\n0.081947 0.678382 0.681855 O\n0.060280 0.107737 0.946589 O\n0.074288 0.925458 0.295522 O\n0.082545 0.792169 0.178336 O\n0.105666 0.380358 0.442867 O\n0.079698 0.200114 0.073630 O\n0.065803 0.621435 0.291956 O\n0.057674 0.402100 0.956098 O\n",
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"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.040618987932517,
"density_atomic": 0.07828123098241328,
"volume": 1635.1301377562213,
"volume_molar": 7.692956133192308,
"formula_full": "Li4 Mn16 P24 O84",
"formula_reduced": "LiMn4(P2O7)3",
"formula_anonymous": "AB4C6D21",
"energy": -1017.63772723,
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"energy_uncorrected": -933.24172723,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:43.032000Z",
"spacegroup": 14
},
{
"id": "mp-1192478",
"created_at": "2022-09-04T14:45:57.495332Z",
"structure_string": "Sr4 V6 H2 O18\n1.0\n0.000000 -6.230166 0.000000\n-7.164305 0.000000 2.871324\n-0.034529 0.000000 -8.889904\nSr V H O\n4 6 2 18\ndirect\n0.750000 0.326745 0.408785 Sr\n0.250000 0.673255 0.591215 Sr\n0.750000 0.735525 0.248620 Sr\n0.250000 0.264475 0.751380 Sr\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.038228 0.340548 V\n0.750000 0.961772 0.659452 V\n0.750000 0.557769 0.822412 V\n0.250000 0.442231 0.177588 V\n0.750000 0.282030 0.034294 H\n0.250000 0.717970 0.965706 H\n0.490033 0.984776 0.221014 O\n0.990033 0.015224 0.778986 O\n0.509967 0.015224 0.778986 O\n0.009967 0.984776 0.221014 O\n0.525923 0.490271 0.698809 O\n0.025923 0.509729 0.301191 O\n0.474077 0.509729 0.301191 O\n0.974077 0.490271 0.698809 O\n0.750000 0.806660 0.941744 O\n0.250000 0.193340 0.058256 O\n0.250000 0.269601 0.457474 O\n0.750000 0.730399 0.542526 O\n0.750000 0.180588 0.080106 O\n0.250000 0.819412 0.919894 O\n0.250000 0.920335 0.469023 O\n0.750000 0.079665 0.530977 O\n0.750000 0.454297 0.962919 O\n0.250000 0.545703 0.037081 O\n",
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"elements": [
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"H",
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],
"chemical_system": "H-O-Sr-V",
"density": 3.953261131036313,
"density_atomic": 0.07548748799017377,
"volume": 397.41685408719803,
"volume_molar": 7.977667452364959,
"formula_full": "Sr4 V6 H2 O18",
"formula_reduced": "Sr2V3HO9",
"formula_anonymous": "AB2C3D9",
"energy": -238.5096027,
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"updated_at": "2021-11-28T01:37:14.332000Z",
"spacegroup": 11
},
{
"id": "mp-1235526",
"created_at": "2022-09-04T14:46:56.125519Z",
"structure_string": "Li1 Cr2 O4\n1.0\n0.000000 0.000000 2.979722\n4.752120 0.050310 0.000000\n0.050493 4.732558 0.000000\nLi Cr O\n1 2 4\ndirect\n0.750134 0.500000 0.000000 Li\n0.488955 0.500000 0.500000 Cr\n0.011026 0.000000 0.000000 Cr\n0.502461 0.205612 0.801564 O\n0.502461 0.794388 0.198436 O\n0.997482 0.309343 0.302463 O\n0.997482 0.690657 0.697537 O\n",
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],
"chemical_system": "Cr-Li-O",
"density": 4.335162151351376,
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"volume": 67.0054353701722,
"volume_molar": 5.76451662120371,
"formula_full": "Li1 Cr2 O4",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -55.652341230000005,
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"updated_at": "2021-11-28T01:37:52.221000Z",
"spacegroup": 81
},
{
"id": "mp-21900",
"created_at": "2022-09-04T14:48:20.149227Z",
"structure_string": "Ce2 Si4 Ir4\n1.0\n4.163402 0.000000 0.000000\n0.000000 4.163402 0.000000\n0.000000 0.000000 9.931376\nCe Si Ir\n2 4 4\ndirect\n0.000000 0.500000 0.756247 Ce\n0.500000 0.000000 0.243753 Ce\n0.000000 0.500000 0.369987 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.630013 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.872816 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.127184 Ir\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.203159184823035,
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"formula_full": "Ce2 Si4 Ir4",
"formula_reduced": "Ce(SiIr)2",
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{
"id": "mp-1198230",
"created_at": "2022-09-04T14:40:41.564041Z",
"structure_string": "Ti8 C8 O36\n1.0\n5.524541 -7.826040 0.000000\n5.524541 7.826040 0.000000\n0.000000 0.000000 9.799254\nTi C O\n8 8 36\ndirect\n0.675844 0.040831 0.097040 Ti\n0.959169 0.324156 0.902960 Ti\n0.459169 0.824156 0.597040 Ti\n0.175844 0.540831 0.402960 Ti\n0.324156 0.959169 0.902960 Ti\n0.040831 0.675844 0.097040 Ti\n0.540831 0.175844 0.402960 Ti\n0.824156 0.459169 0.597040 Ti\n0.888074 0.888074 0.169406 C\n0.111926 0.111926 0.830594 C\n0.611926 0.611926 0.669406 C\n0.388074 0.388074 0.330594 C\n0.817557 0.817557 0.033010 C\n0.182443 0.182443 0.966990 C\n0.682443 0.682443 0.533010 C\n0.317557 0.317557 0.466990 C\n0.841949 0.987410 0.216685 O\n0.012590 0.158051 0.783315 O\n0.512590 0.658051 0.716685 O\n0.341949 0.487410 0.283315 O\n0.158051 0.012590 0.783315 O\n0.987410 0.841949 0.216685 O\n0.487410 0.341949 0.283315 O\n0.658051 0.512590 0.716685 O\n0.721412 0.866510 0.982760 O\n0.133490 0.278588 0.017240 O\n0.633490 0.778588 0.482760 O\n0.221412 0.366510 0.517240 O\n0.278588 0.133490 0.017240 O\n0.866510 0.721412 0.982760 O\n0.366510 0.221412 0.517240 O\n0.778588 0.633490 0.482760 O\n0.629326 0.129326 0.250000 O\n0.870674 0.370674 0.750000 O\n0.370674 0.870674 0.750000 O\n0.129326 0.629326 0.250000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.815074 0.184926 0.000000 O\n0.315074 0.684926 0.500000 O\n0.184926 0.815074 0.000000 O\n0.684926 0.315074 0.500000 O\n0.549053 0.846746 0.189182 O\n0.153254 0.450947 0.810818 O\n0.653254 0.950947 0.689182 O\n0.049053 0.346746 0.310818 O\n0.450947 0.153254 0.810818 O\n0.846746 0.549053 0.189182 O\n0.346746 0.049053 0.310818 O\n0.950947 0.653254 0.689182 O\n",
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"volume": 847.3469583777033,
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"formula_full": "Ti8 C8 O36",
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"energy": -413.41975119,
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"spacegroup": 64
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{
"id": "mp-1205628",
"created_at": "2022-09-04T14:42:08.565918Z",
"structure_string": "Ba2 Er1 Mo1 O6\n1.0\n0.000000 4.230892 4.230892\n4.230892 0.000000 4.230892\n4.230892 4.230892 0.000000\nBa Er Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Mo\n0.763116 0.236884 0.236884 O\n0.236884 0.763116 0.763116 O\n0.236884 0.763116 0.236884 O\n0.763116 0.236884 0.763116 O\n0.236884 0.236884 0.763116 O\n0.763116 0.763116 0.236884 O\n",
"nsites": 10,
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"Mo",
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"density": 6.948792880279637,
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"formula_full": "Ba2 Er1 Mo1 O6",
"formula_reduced": "Ba2ErMoO6",
"formula_anonymous": "ABC2D6",
"energy": -79.50391485,
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"spacegroup": 225
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{
"id": "mp-1210097",
"created_at": "2022-09-04T14:42:18.504393Z",
"structure_string": "Na2 Pr2 C4 O12\n1.0\n5.187637 0.000000 0.000000\n0.000000 6.434066 0.000000\n0.000000 0.000000 7.201471\nNa Pr C O\n2 2 4 12\ndirect\n0.000000 0.482213 0.027729 Na\n0.000000 0.517787 0.527729 Na\n0.500000 0.129129 0.327779 Pr\n0.500000 0.870871 0.827779 Pr\n0.500000 0.580884 0.243043 C\n0.500000 0.419116 0.743043 C\n0.000000 0.036947 0.998519 C\n0.000000 0.963053 0.498519 C\n0.000000 0.141490 0.415261 O\n0.000000 0.858510 0.915261 O\n0.287368 0.484220 0.280252 O\n0.712632 0.515780 0.780252 O\n0.287368 0.515780 0.780252 O\n0.712632 0.484220 0.280252 O\n0.219813 0.125676 0.033924 O\n0.780187 0.874324 0.533924 O\n0.219813 0.874324 0.533924 O\n0.780187 0.125676 0.033924 O\n0.500000 0.235889 0.665319 O\n0.500000 0.764111 0.165319 O\n",
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"formula_full": "Na2 Pr2 C4 O12",
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{
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