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{
"id": "mp-707170",
"created_at": "2022-09-04T14:48:29.446332Z",
"structure_string": "Cu2 H12 S2 O14\n1.0\n6.897100 2.776161 0.000000\n-6.897100 2.776161 0.000000\n0.000000 1.206305 7.126964\nCu H S O\n2 12 2 14\ndirect\n0.870320 0.148282 0.998833 Cu\n0.148282 0.870320 0.498833 Cu\n0.979494 0.166263 0.640480 H\n0.166263 0.979494 0.140480 H\n0.153680 0.464548 0.676372 H\n0.464548 0.153680 0.176372 H\n0.431203 0.260165 0.704309 H\n0.260165 0.431203 0.204309 H\n0.432099 0.352323 0.499137 H\n0.352323 0.432099 0.999137 H\n0.389411 0.764877 0.985191 H\n0.764877 0.389411 0.485191 H\n0.522261 0.916500 0.776285 H\n0.916500 0.522261 0.276285 H\n0.835608 0.622112 0.922957 S\n0.622112 0.835608 0.422957 S\n0.003907 0.673152 0.754129 O\n0.673152 0.003907 0.254129 O\n0.456651 0.816024 0.571118 O\n0.816024 0.456651 0.071118 O\n0.569146 0.472451 0.876784 O\n0.472451 0.569146 0.376784 O\n0.871369 0.957726 0.486435 O\n0.957726 0.871369 0.986435 O\n0.056997 0.285945 0.738137 O\n0.285945 0.056997 0.238137 O\n0.423060 0.224477 0.572506 O\n0.224477 0.423060 0.072506 O\n0.529814 0.943335 0.911626 O\n0.943335 0.529814 0.411626 O\n",
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],
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"volume": 272.926516694685,
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"formula_full": "Cu2 H12 S2 O14",
"formula_reduced": "CuH6SO7",
"formula_anonymous": "ABC6D7",
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"spacegroup": 9
},
{
"id": "mp-1218001",
"created_at": "2022-09-04T14:48:29.468391Z",
"structure_string": "Ta2 O5\n1.0\n-2.651726 2.651726 4.793525\n2.651726 -2.651726 4.793525\n2.651726 2.651726 -4.793525\nTa O\n2 5\ndirect\n0.198089 0.198089 0.000000 Ta\n0.801911 0.801911 0.000000 Ta\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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"density": 5.442440650614254,
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"volume": 134.82557520308112,
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"formula_full": "Ta2 O5",
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"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.312000Z",
"spacegroup": 139
},
{
"id": "mp-1212553",
"created_at": "2022-09-04T14:48:29.470328Z",
"structure_string": "H14 C4 S2 Br2 N8\n1.0\n5.485624 0.206218 0.337215\n-1.692221 7.257729 -0.540977\n0.670352 0.209402 10.506982\nH C S Br N\n14 4 2 2 8\ndirect\n0.946784 0.080332 0.311296 H\n0.053216 0.919668 0.688704 H\n0.287296 0.520318 0.610717 H\n0.712704 0.479682 0.389283 H\n0.248340 0.934760 0.276924 H\n0.751660 0.065240 0.723076 H\n0.148985 0.466351 0.119179 H\n0.851015 0.533649 0.880821 H\n0.564873 0.055817 0.871645 H\n0.435127 0.944183 0.128355 H\n0.701253 0.254521 0.432460 H\n0.298747 0.745479 0.567540 H\n0.039238 0.394850 0.778977 H\n0.960762 0.605150 0.221023 H\n0.223074 0.141995 0.161487 C\n0.776926 0.858005 0.838513 C\n0.057776 0.655458 0.728013 C\n0.942224 0.344542 0.271987 C\n0.332538 0.251450 0.025609 S\n0.667462 0.748550 0.974391 S\n0.255908 0.197712 0.622476 Br\n0.744092 0.802288 0.377524 Br\n0.026743 0.486127 0.198978 N\n0.973257 0.513873 0.801022 N\n0.236347 0.645421 0.631057 N\n0.763653 0.354579 0.368943 N\n0.033857 0.186430 0.251921 N\n0.966143 0.813570 0.748079 N\n0.689864 0.002432 0.807438 N\n0.310136 0.997568 0.192562 N\n",
"nsites": 30,
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"elements": [
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"S",
"Br",
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],
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"density": 1.5712556167954335,
"density_atomic": 0.0712979632189245,
"volume": 420.76938310121534,
"volume_molar": 8.44644150844628,
"formula_full": "H14 C4 S2 Br2 N8",
"formula_reduced": "H7C2SBrN4",
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"energy": -175.63911944,
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"updated_at": "2021-11-28T01:39:46.926000Z",
"spacegroup": 2
},
{
"id": "mp-753627",
"created_at": "2022-09-04T14:48:29.476830Z",
"structure_string": "Li2 Ti2 P4 O14\n1.0\n6.401094 0.000000 0.000000\n1.089859 6.430701 0.000000\n2.691503 0.414247 6.269810\nLi Ti P O\n2 2 4 14\ndirect\n0.691883 0.082258 0.843176 Li\n0.308117 0.917742 0.156824 Li\n0.907032 0.348735 0.219516 Ti\n0.092968 0.651265 0.780484 Ti\n0.218371 0.134651 0.767269 P\n0.351287 0.395873 0.347423 P\n0.648713 0.604127 0.652577 P\n0.781629 0.865349 0.232731 P\n0.933168 0.018846 0.245318 O\n0.389732 0.044065 0.864149 O\n0.364040 0.216804 0.528275 O\n0.208192 0.323902 0.240730 O\n0.062160 0.332466 0.879780 O\n0.601969 0.395863 0.194421 O\n0.753480 0.396185 0.548994 O\n0.246520 0.603815 0.451006 O\n0.398031 0.604137 0.805579 O\n0.937840 0.667534 0.120220 O\n0.791808 0.676098 0.759270 O\n0.635960 0.783196 0.471725 O\n0.610268 0.955935 0.135851 O\n0.066832 0.981154 0.754682 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.943579754685466,
"density_atomic": 0.08524242154699356,
"volume": 258.08745928072386,
"volume_molar": 7.064722764451307,
"formula_full": "Li2 Ti2 P4 O14",
"formula_reduced": "LiTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -172.88667623,
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"updated_at": "2021-11-28T01:39:56.244000Z",
"spacegroup": 2
},
{
"id": "mp-7926",
"created_at": "2022-09-04T14:48:29.485248Z",
"structure_string": "Ta4 Se8\n1.0\n1.737442 -3.009338 0.000000\n1.737442 3.009338 0.000000\n0.000000 0.000000 28.521580\nTa Se\n4 8\ndirect\n0.666667 0.333333 0.373935 Ta\n0.333333 0.666667 0.873935 Ta\n0.666667 0.333333 0.121408 Ta\n0.333333 0.666667 0.621408 Ta\n0.666667 0.333333 0.932776 Se\n0.333333 0.666667 0.432776 Se\n0.666667 0.333333 0.815071 Se\n0.333333 0.666667 0.315071 Se\n0.000000 0.000000 0.062563 Se\n0.000000 0.000000 0.562563 Se\n0.000000 0.000000 0.180248 Se\n0.000000 0.000000 0.680248 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Se-Ta",
"density": 7.546657384340773,
"density_atomic": 0.0402342940130818,
"volume": 298.25302753164533,
"volume_molar": 14.967680949097696,
"formula_full": "Ta4 Se8",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -88.91425409,
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"spacegroup": 186
},
{
"id": "mp-1183255",
"created_at": "2022-09-04T14:48:29.487429Z",
"structure_string": "Ac1 Nb3\n1.0\n0.000000 3.530960 3.530960\n3.530960 0.000000 3.530960\n3.530960 3.530960 0.000000\nAc Nb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 4,
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"density": 9.5378414615304,
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"volume": 88.04574830525746,
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"formula_full": "Ac1 Nb3",
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"energy": -32.08451466,
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"updated_at": "2021-11-28T01:39:23.118000Z",
"spacegroup": 225
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{
"id": "mp-1233133",
"created_at": "2022-09-04T14:48:29.501679Z",
"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.807058 -0.084763 -0.034437\n2.979786 -5.061970 -0.032668\n2.963482 1.608224 -10.494486\nCa Hf N O\n1 8 8 4\ndirect\n0.567990 0.337188 0.333630 Ca\n0.899680 0.664880 0.311627 Hf\n0.264372 0.780665 0.726750 Hf\n0.425647 0.260751 0.024792 Hf\n0.603338 0.158987 0.741160 Hf\n0.150009 0.049325 0.448752 Hf\n0.074633 0.900983 0.009421 Hf\n0.747567 0.580094 0.016043 Hf\n0.928924 0.484428 0.740877 Hf\n0.183003 0.324152 0.349924 N\n0.705405 0.272844 0.101734 N\n0.323007 0.437655 0.651856 N\n0.525925 0.718134 0.402104 N\n0.493439 0.509703 0.877525 N\n0.013519 0.618775 0.110236 N\n0.993144 0.124573 0.650365 N\n0.853402 0.880203 0.876141 N\n0.367899 0.939857 0.073695 O\n0.913337 0.965632 0.382015 O\n0.155955 0.241934 0.883605 O\n0.628808 0.803906 0.681769 O\n",
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"formula_full": "Ca1 Hf8 N8 O4",
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"spacegroup": 1
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{
"id": "mp-1041901",
"created_at": "2022-09-04T14:48:29.605630Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n-3.010084 3.015395 4.407680\n3.010084 -3.015395 4.407680\n3.010084 3.015395 -4.407680\nMn Zn O\n4 2 8\ndirect\n0.638162 0.888162 0.750000 Mn\n0.361838 0.111838 0.250000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.220934 0.236946 0.516012 O\n0.217130 0.248102 0.969028 O\n0.220934 0.704922 0.983988 O\n0.779074 0.248102 0.530972 O\n0.220926 0.751898 0.469028 O\n0.782870 0.751898 0.030972 O\n0.779066 0.295078 0.016012 O\n0.779066 0.763054 0.483988 O\n",
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"formula_full": "Mn4 Zn2 O8",
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"updated_at": "2021-11-28T01:39:51.448000Z",
"spacegroup": 74
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{
"id": "mp-1044841",
"created_at": "2022-09-04T14:48:29.419403Z",
"structure_string": "Sb8 P8 O36\n1.0\n6.637051 0.000000 0.000000\n0.000000 8.416398 0.000000\n0.000000 0.000000 14.672024\nSb P O\n8 8 36\ndirect\n0.250000 0.861015 0.378913 Sb\n0.750000 0.138985 0.621087 Sb\n0.750000 0.361015 0.121087 Sb\n0.250000 0.638985 0.878913 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.750000 0.862726 0.439460 P\n0.250000 0.137274 0.560540 P\n0.250000 0.362726 0.060540 P\n0.750000 0.637274 0.939460 P\n0.250000 0.892942 0.196476 P\n0.250000 0.607058 0.696476 P\n0.750000 0.392942 0.303524 P\n0.750000 0.107058 0.803524 P\n0.558506 0.094259 0.860823 O\n0.058506 0.905741 0.139177 O\n0.441494 0.594259 0.639177 O\n0.941494 0.405741 0.360823 O\n0.441494 0.905741 0.139177 O\n0.941494 0.094259 0.860823 O\n0.558506 0.405741 0.360823 O\n0.058506 0.594259 0.639177 O\n0.750000 0.805495 0.985734 O\n0.250000 0.194505 0.014266 O\n0.250000 0.305495 0.514266 O\n0.750000 0.694505 0.485734 O\n0.250000 0.665909 0.450146 O\n0.750000 0.334091 0.549854 O\n0.750000 0.165909 0.049854 O\n0.250000 0.834091 0.950146 O\n0.250000 0.737958 0.259253 O\n0.750000 0.262042 0.740747 O\n0.750000 0.237958 0.240747 O\n0.250000 0.762042 0.759253 O\n0.939345 0.621484 0.879078 O\n0.439345 0.378516 0.120922 O\n0.060655 0.121484 0.620922 O\n0.560655 0.878516 0.379078 O\n0.060655 0.378516 0.120922 O\n0.560655 0.621484 0.879078 O\n0.939345 0.878516 0.379078 O\n0.439345 0.121484 0.620922 O\n0.250000 0.006847 0.486615 O\n0.750000 0.522469 0.221123 O\n0.750000 0.977531 0.721123 O\n0.250000 0.022469 0.278877 O\n0.250000 0.493153 0.986615 O\n0.750000 0.506847 0.013385 O\n0.750000 0.993153 0.513385 O\n0.250000 0.477531 0.778877 O\n",
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"formula_full": "Sb8 P8 O36",
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{
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"structure_string": "Zn2 Ni8 O10\n1.0\n1.502761 6.544001 0.000000\n-1.502761 6.544001 0.000000\n0.000000 2.072995 9.743407\nZn Ni O\n2 8 10\ndirect\n0.100060 0.100060 0.700078 Zn\n0.899940 0.899940 0.299922 Zn\n0.399682 0.399682 0.800598 Ni\n0.700329 0.700329 0.900867 Ni\n0.600318 0.600318 0.199402 Ni\n0.299671 0.299671 0.099133 Ni\n0.200180 0.200180 0.399194 Ni\n0.000000 0.000000 0.000000 Ni\n0.799820 0.799820 0.600806 Ni\n0.500000 0.500000 0.500000 Ni\n0.251523 0.251523 0.751370 O\n0.150583 0.150583 0.049910 O\n0.548919 0.548919 0.853058 O\n0.849417 0.849417 0.950090 O\n0.748477 0.748477 0.248630 O\n0.451081 0.451081 0.146942 O\n0.348991 0.348991 0.453375 O\n0.651009 0.651009 0.546625 O\n0.051341 0.051341 0.350530 O\n0.948659 0.948659 0.649470 O\n",
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},
{
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"created_at": "2022-09-04T14:48:29.424219Z",
"structure_string": "Sm4 Te10\n1.0\n2.207530 -22.130027 0.000000\n2.207530 22.130027 0.000000\n0.000000 0.000000 4.416870\nSm Te\n4 10\ndirect\n0.098346 0.901654 0.750000 Sm\n0.901654 0.098346 0.250000 Sm\n0.306724 0.693276 0.750000 Sm\n0.693276 0.306724 0.250000 Sm\n0.957959 0.042041 0.750000 Te\n0.042041 0.957959 0.250000 Te\n0.542491 0.457509 0.750000 Te\n0.457509 0.542491 0.250000 Te\n0.749930 0.250070 0.750000 Te\n0.250070 0.749930 0.250000 Te\n0.172908 0.827092 0.750000 Te\n0.827092 0.172908 0.250000 Te\n0.379768 0.620232 0.750000 Te\n0.620232 0.379768 0.250000 Te\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Sm-Te",
"density": 7.224070792854906,
"density_atomic": 0.03244104720562879,
"volume": 431.5520368766297,
"volume_molar": 18.563336509541248,
"formula_full": "Sm4 Te10",
"formula_reduced": "Sm2Te5",
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"spacegroup": 63
},
{
"id": "mp-1247598",
"created_at": "2022-09-04T14:48:29.432539Z",
"structure_string": "Sr1 Ca7 Mn7 Cr1 O22\n1.0\n7.718789 -0.047866 0.007240\n-0.047866 7.718789 0.007240\n0.007101 0.007101 7.665416\nSr Ca Mn Cr O\n1 7 7 1 22\ndirect\n0.251222 0.251222 0.230293 Sr\n0.252345 0.252345 0.740215 Ca\n0.250844 0.750112 0.241339 Ca\n0.249757 0.747929 0.732434 Ca\n0.750112 0.250844 0.241339 Ca\n0.747929 0.249757 0.732434 Ca\n0.748862 0.748862 0.250676 Ca\n0.750444 0.750444 0.703257 Ca\n0.000539 0.000539 0.506703 Mn\n0.994308 0.505679 0.003894 Mn\n0.999047 0.501022 0.495726 Mn\n0.505679 0.994308 0.003894 Mn\n0.501022 0.999047 0.495726 Mn\n0.506854 0.506854 0.986171 Mn\n0.501281 0.501281 0.508028 Mn\n0.991839 0.991839 0.988067 Cr\n0.958980 0.958980 0.757574 O\n0.030468 0.470513 0.252000 O\n0.965413 0.533921 0.751716 O\n0.470513 0.030468 0.252000 O\n0.533921 0.965413 0.751716 O\n0.539145 0.539145 0.750027 O\n0.239168 0.995728 0.992899 O\n0.249310 0.999441 0.532254 O\n0.254533 0.504454 0.982972 O\n0.252233 0.501062 0.526986 O\n0.760643 0.000726 0.058931 O\n0.755225 0.003247 0.456554 O\n0.742966 0.498416 0.056872 O\n0.744999 0.497326 0.454916 O\n0.995728 0.239168 0.992899 O\n0.999441 0.249310 0.532254 O\n0.000726 0.760643 0.058931 O\n0.003247 0.755225 0.456554 O\n0.504454 0.254533 0.982972 O\n0.501062 0.252233 0.526986 O\n0.498416 0.742966 0.056872 O\n0.497326 0.744999 0.454916 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.2058999638479975,
"density_atomic": 0.08320836527718127,
"volume": 456.6848522190709,
"volume_molar": 7.237422271113272,
"formula_full": "Sr1 Ca7 Mn7 Cr1 O22",
"formula_reduced": "SrCa7Mn7CrO22",
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"updated_at": "2021-11-28T01:39:54.622000Z",
"spacegroup": 8
}
]
}