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{
"id": "mp-757060",
"created_at": "2022-09-04T14:40:52.709731Z",
"structure_string": "Mn4 Ni1 O8\n1.0\n2.902459 5.169260 0.000000\n-2.902459 5.169260 0.000000\n0.000000 3.260310 4.971044\nMn Ni O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ni\n0.730517 0.730517 0.805983 O\n0.725914 0.218944 0.794519 O\n0.218944 0.725914 0.794519 O\n0.256038 0.256038 0.775517 O\n0.743962 0.743962 0.224483 O\n0.781056 0.274086 0.205481 O\n0.274086 0.781056 0.205481 O\n0.269483 0.269483 0.194017 O\n",
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{
"id": "mp-723049",
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"structure_string": "Be4 H16 N4 F12\n1.0\n4.371377 0.000000 0.000000\n0.000000 6.017803 0.000000\n0.000000 0.000000 13.958210\nBe H N F\n4 16 4 12\ndirect\n0.591546 0.528611 0.618368 Be\n0.908454 0.471389 0.118368 Be\n0.408454 0.028611 0.881632 Be\n0.091546 0.971389 0.381632 Be\n0.005073 0.056590 0.716383 H\n0.494927 0.943410 0.216383 H\n0.994927 0.556590 0.783617 H\n0.505073 0.443410 0.283617 H\n0.210465 0.951610 0.624634 H\n0.289535 0.048390 0.124634 H\n0.789535 0.451610 0.875366 H\n0.710465 0.548390 0.375366 H\n0.820276 0.947760 0.622983 H\n0.679724 0.052240 0.122983 H\n0.179724 0.447760 0.877017 H\n0.320276 0.552240 0.377017 H\n0.007466 0.197380 0.612064 H\n0.492534 0.802620 0.112064 H\n0.992534 0.697380 0.887936 H\n0.507466 0.302620 0.387936 H\n0.012526 0.037815 0.643261 N\n0.487474 0.962185 0.143261 N\n0.987474 0.537815 0.856739 N\n0.512526 0.462185 0.356739 N\n0.867300 0.448567 0.566865 F\n0.632700 0.551433 0.066865 F\n0.132700 0.948567 0.933135 F\n0.367300 0.051433 0.433135 F\n0.432344 0.380294 0.685334 F\n0.067656 0.619706 0.185334 F\n0.567656 0.880294 0.814666 F\n0.932344 0.119706 0.314666 F\n0.513285 0.768812 0.608351 F\n0.986715 0.231188 0.108351 F\n0.486715 0.268812 0.891649 F\n0.013285 0.731188 0.391649 F\n",
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],
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"formula_full": "Be4 H16 N4 F12",
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"spacegroup": 19
},
{
"id": "mp-6325",
"created_at": "2022-09-04T14:40:52.718717Z",
"structure_string": "Ba3 Mg1 Ta2 O9\n1.0\n2.921711 -5.060552 0.000000\n2.921711 5.060552 0.000000\n0.000000 0.000000 7.178666\nBa Mg Ta O\n3 1 2 9\ndirect\n0.333333 0.666667 0.664124 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.335876 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.176752 Ta\n0.666667 0.333333 0.823248 Ta\n0.827906 0.172094 0.675424 O\n0.827906 0.655812 0.675424 O\n0.344188 0.172094 0.675424 O\n0.655812 0.827906 0.324576 O\n0.172094 0.344188 0.324576 O\n0.172094 0.827906 0.324576 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"Ta",
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],
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"density": 7.3700835304400085,
"density_atomic": 0.07066142125759588,
"volume": 212.27990794747208,
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"formula_full": "Ba3 Mg1 Ta2 O9",
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"energy": -126.84855818,
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"spacegroup": 164
},
{
"id": "mp-1065609",
"created_at": "2022-09-04T14:40:52.723247Z",
"structure_string": "Gd1 Tl1 Te2\n1.0\n8.263886 -2.258764 0.000000\n8.263886 2.258764 0.000000\n7.646500 0.000000 3.863272\nGd Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Tl\n0.737715 0.737715 0.737715 Te\n0.262285 0.262285 0.262285 Te\n",
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],
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"spacegroup": 166
},
{
"id": "mp-560493",
"created_at": "2022-09-04T14:40:52.744638Z",
"structure_string": "Ba4 V2 Cu6 S12\n1.0\n4.491045 7.607263 0.000000\n-4.491045 7.607263 0.000000\n0.000000 7.387178 7.821913\nBa V Cu S\n4 2 6 12\ndirect\n0.854850 0.785110 0.055567 Ba\n0.214890 0.145150 0.444433 Ba\n0.145150 0.214890 0.944433 Ba\n0.785110 0.854850 0.555567 Ba\n0.361383 0.638617 0.250000 V\n0.638617 0.361383 0.750000 V\n0.323184 0.653651 0.507617 Cu\n0.653651 0.323184 0.007617 Cu\n0.334098 0.665902 0.750000 Cu\n0.665902 0.334098 0.250000 Cu\n0.676816 0.346349 0.492383 Cu\n0.346349 0.676816 0.992383 Cu\n0.615815 0.615506 0.017959 S\n0.695450 0.064428 0.237877 S\n0.384184 0.384494 0.982041 S\n0.651965 0.104872 0.756575 S\n0.304550 0.935572 0.762123 S\n0.064428 0.695450 0.737877 S\n0.348035 0.895128 0.243425 S\n0.384494 0.384185 0.482041 S\n0.104872 0.651965 0.256575 S\n0.935572 0.304550 0.262123 S\n0.615506 0.615815 0.517959 S\n0.895128 0.348035 0.743425 S\n",
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"S"
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"volume": 534.4644392001387,
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"formula_full": "Ba4 V2 Cu6 S12",
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"updated_at": "2021-11-28T01:35:08.320000Z",
"spacegroup": 15
},
{
"id": "mp-1209738",
"created_at": "2022-09-04T14:40:52.749505Z",
"structure_string": "Pr4 Cu2 Ge4 O16\n1.0\n7.774366 4.988869 0.000000\n-7.774366 4.988869 0.000000\n0.000000 2.670700 4.492241\nPr Cu Ge O\n4 2 4 16\ndirect\n0.460512 0.701682 0.181684 Pr\n0.701682 0.460512 0.181684 Pr\n0.199255 0.956895 0.675930 Pr\n0.956895 0.199255 0.675930 Pr\n0.659716 0.073558 0.379150 Cu\n0.073558 0.659716 0.379150 Cu\n0.837229 0.837229 0.375992 Ge\n0.532236 0.111214 0.919334 Ge\n0.111214 0.532236 0.919334 Ge\n0.333463 0.333463 0.972978 Ge\n0.378594 0.911912 0.925935 O\n0.911912 0.378594 0.925935 O\n0.748537 0.934942 0.576790 O\n0.934942 0.748537 0.576790 O\n0.501510 0.501510 0.006244 O\n0.725857 0.244077 0.558928 O\n0.244077 0.725857 0.558928 O\n0.426100 0.241725 0.760755 O\n0.241725 0.426100 0.760755 O\n0.669343 0.669343 0.338238 O\n0.169932 0.169932 0.339845 O\n0.505632 0.159227 0.237601 O\n0.159227 0.505632 0.237601 O\n0.998778 0.998778 0.001146 O\n0.652520 0.001153 0.074273 O\n0.001153 0.652520 0.074273 O\n",
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],
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"formula_full": "Pr4 Cu2 Ge4 O16",
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"spacegroup": 8
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{
"id": "mp-1336696",
"created_at": "2022-09-04T14:40:52.765504Z",
"structure_string": "Hg40 N40 O60\n1.0\n15.727125 0.000000 0.000000\n0.000000 15.727125 0.000000\n0.000000 0.000000 9.291854\nHg N O\n40 40 60\ndirect\n0.434268 0.565732 0.750000 Hg\n0.588958 0.588958 0.000000 Hg\n0.605854 0.031819 0.425224 Hg\n0.613345 0.676001 0.664988 Hg\n0.323999 0.386655 0.835012 Hg\n0.468181 0.105854 0.675224 Hg\n0.029421 0.259228 0.332353 Hg\n0.821186 0.677770 0.589607 Hg\n0.322230 0.178814 0.910393 Hg\n0.678814 0.177770 0.660393 Hg\n0.178814 0.322230 0.089607 Hg\n0.470579 0.759228 0.917647 Hg\n0.394146 0.968181 0.925224 Hg\n0.176001 0.886655 0.414988 Hg\n0.970579 0.740772 0.832353 Hg\n0.259228 0.029421 0.667647 Hg\n0.113345 0.823999 0.085012 Hg\n0.968181 0.394146 0.074776 Hg\n0.822230 0.321186 0.839607 Hg\n0.531819 0.894146 0.175224 Hg\n0.740772 0.970579 0.167647 Hg\n0.911042 0.088958 0.250000 Hg\n0.823999 0.113345 0.914988 Hg\n0.676001 0.613345 0.335012 Hg\n0.759228 0.470579 0.082353 Hg\n0.240772 0.529421 0.582353 Hg\n0.565732 0.434268 0.250000 Hg\n0.529421 0.240772 0.417647 Hg\n0.031819 0.605854 0.574776 Hg\n0.677770 0.821186 0.410393 Hg\n0.386655 0.323999 0.164988 Hg\n0.894146 0.531819 0.824776 Hg\n0.411042 0.411042 0.500000 Hg\n0.886655 0.176001 0.585012 Hg\n0.321186 0.822230 0.160393 Hg\n0.088958 0.911042 0.750000 Hg\n0.065732 0.065732 0.500000 Hg\n0.934268 0.934268 0.000000 Hg\n0.177770 0.678814 0.339607 Hg\n0.105854 0.468181 0.324776 Hg\n0.255085 0.255085 0.500000 N\n0.244915 0.755085 0.750000 N\n0.649863 0.525325 0.170839 N\n0.201465 0.798535 0.250000 N\n0.360571 0.071511 0.794670 N\n0.863350 0.451768 0.433116 N\n0.951768 0.636650 0.183116 N\n0.139429 0.571511 0.455330 N\n0.298535 0.298535 0.000000 N\n0.571511 0.139429 0.544670 N\n0.666892 0.458057 0.649396 N\n0.025325 0.850137 0.920839 N\n0.149863 0.974675 0.579161 N\n0.541943 0.333108 0.850604 N\n0.958057 0.833108 0.399396 N\n0.639429 0.928489 0.294670 N\n0.744915 0.744915 0.000000 N\n0.041943 0.166892 0.899396 N\n0.636650 0.951768 0.816884 N\n0.458057 0.666892 0.350604 N\n0.451768 0.863350 0.566884 N\n0.166892 0.041943 0.100604 N\n0.525325 0.649863 0.829161 N\n0.048232 0.363350 0.683116 N\n0.333108 0.541943 0.149396 N\n0.974675 0.149863 0.420839 N\n0.363350 0.048232 0.316884 N\n0.428489 0.860571 0.044670 N\n0.474675 0.350137 0.329161 N\n0.136650 0.548232 0.933116 N\n0.850137 0.025325 0.079161 N\n0.701465 0.701465 0.500000 N\n0.548232 0.136650 0.066884 N\n0.798535 0.201465 0.750000 N\n0.350137 0.474675 0.670839 N\n0.928489 0.639429 0.705330 N\n0.860571 0.428489 0.955330 N\n0.755085 0.244915 0.250000 N\n0.071511 0.360571 0.205330 N\n0.833108 0.958057 0.600604 N\n0.862607 0.396957 0.332630 O\n0.637393 0.896957 0.917370 O\n0.241759 0.810616 0.850630 O\n0.614589 0.303009 0.872888 O\n0.803009 0.885411 0.622888 O\n0.362607 0.103043 0.417370 O\n0.004649 0.697016 0.195255 O\n0.301238 0.698762 0.750000 O\n0.995351 0.302984 0.695255 O\n0.103043 0.362607 0.582630 O\n0.197016 0.495351 0.945255 O\n0.896957 0.637393 0.082630 O\n0.075286 0.546737 0.021943 O\n0.196991 0.114589 0.122888 O\n0.810616 0.241759 0.149370 O\n0.698762 0.301238 0.250000 O\n0.310616 0.258241 0.600630 O\n0.485638 0.604083 0.425042 O\n0.495351 0.197016 0.054745 O\n0.985638 0.895917 0.324958 O\n0.741759 0.689384 0.899370 O\n0.802984 0.504649 0.445255 O\n0.689384 0.741759 0.100630 O\n0.924714 0.453263 0.521943 O\n0.104083 0.014362 0.175042 O\n0.698615 0.506670 0.746105 O\n0.006670 0.801385 0.496105 O\n0.603043 0.137393 0.167370 O\n0.514362 0.395917 0.925042 O\n0.302984 0.995351 0.304745 O\n0.395917 0.514362 0.074958 O\n0.801238 0.801238 0.000000 O\n0.993330 0.198615 0.996105 O\n0.303009 0.614589 0.127112 O\n0.014362 0.104083 0.824958 O\n0.453263 0.924714 0.478057 O\n0.137393 0.603043 0.832630 O\n0.493330 0.301385 0.753895 O\n0.575286 0.953263 0.728057 O\n0.046737 0.424714 0.771943 O\n0.385411 0.696991 0.372888 O\n0.546737 0.075286 0.978057 O\n0.198615 0.993330 0.003895 O\n0.506670 0.698615 0.253895 O\n0.189384 0.758241 0.649370 O\n0.258241 0.310616 0.399370 O\n0.885411 0.803009 0.377112 O\n0.301385 0.493330 0.246105 O\n0.953263 0.575286 0.271943 O\n0.198762 0.198762 0.500000 O\n0.424714 0.046737 0.228057 O\n0.696991 0.385411 0.627112 O\n0.504649 0.802984 0.554745 O\n0.895917 0.985638 0.675042 O\n0.396957 0.862607 0.667370 O\n0.801385 0.006670 0.503895 O\n0.697016 0.004649 0.804745 O\n0.114589 0.196991 0.877112 O\n0.758241 0.189384 0.350630 O\n0.604083 0.485638 0.574958 O\n",
"nsites": 140,
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"elements": [
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"volume": 2298.2700334349156,
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"formula_full": "Hg40 N40 O60",
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},
{
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