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{
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"results": [
{
"id": "jvasp-97777",
"created_at": "2022-09-04T14:35:41.721512Z",
"updated_at": "2022-09-04T14:35:41.721539Z",
"structure_string": "Na4 Nd4 Ga16 S32\n1.0\n11.373009 0.022414 -3.159427\n-6.560341 9.290198 -3.159427\n-0.002250 -0.004354 11.846427\nNa Nd Ga S\n4 4 16 32\ndirect\n0.378501 0.621500 0.750000 Na\n0.128501 0.871499 0.250000 Na\n0.621499 0.378501 0.250000 Na\n0.871499 0.128501 0.750000 Na\n0.625000 0.375000 0.750000 Nd\n0.375000 0.625000 0.250000 Nd\n0.875000 0.125000 0.250000 Nd\n0.125000 0.875001 0.750000 Nd\n0.468652 0.968879 0.609908 Ga\n0.531348 0.031121 0.390092 Ga\n0.641257 0.641029 0.609908 Ga\n0.031121 0.531349 0.890092 Ga\n0.358971 0.358744 0.890092 Ga\n0.358744 0.358971 0.390092 Ga\n0.866797 0.861452 0.978139 Ga\n0.883312 0.388658 0.521860 Ga\n0.138549 0.133203 0.521861 Ga\n0.611343 0.116688 0.978140 Ga\n0.133203 0.138549 0.021860 Ga\n0.116688 0.611343 0.478140 Ga\n0.861452 0.866797 0.478139 Ga\n0.388658 0.883312 0.021860 Ga\n0.641029 0.641256 0.109908 Ga\n0.968879 0.468652 0.109908 Ga\n0.149893 0.152295 0.834107 S\n0.318188 0.815786 0.665893 S\n0.091701 0.419225 0.004844 S\n0.586857 0.414381 0.995156 S\n0.908299 0.580776 0.995156 S\n0.847706 0.850108 0.665893 S\n0.184214 0.681813 0.834107 S\n0.345451 0.840303 0.186505 S\n0.653798 0.658945 0.313494 S\n0.414380 0.586857 0.495156 S\n0.580776 0.908299 0.495156 S\n0.413143 0.585620 0.004844 S\n0.078008 0.406370 0.494720 S\n0.911649 0.083287 0.005279 S\n0.593631 0.921992 0.005279 S\n0.916713 0.088351 0.494720 S\n0.921993 0.593631 0.505279 S\n0.088351 0.916713 0.994721 S\n0.406370 0.078008 0.994721 S\n0.083288 0.911649 0.505280 S\n0.850107 0.847706 0.165893 S\n0.681813 0.184214 0.334107 S\n0.152294 0.149893 0.334107 S\n0.815786 0.318187 0.165893 S\n0.658945 0.653798 0.813494 S\n0.840303 0.345451 0.686505 S\n0.346203 0.341055 0.686506 S\n0.419225 0.091701 0.504844 S\n0.341055 0.346202 0.186505 S\n0.159697 0.654550 0.313494 S\n0.585620 0.413143 0.504844 S\n0.654549 0.159697 0.813494 S\n",
"nsites": 56,
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"density_atomic": 0.04468941016875565,
"volume": 1253.0932896302152,
"volume_molar": 13.475543170651079,
"formula_full": "Na4 Nd4 Ga16 S32",
"formula_reduced": "NaNd(GaS2)4",
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"spacegroup": 70
},
{
"id": "jvasp-89349",
"created_at": "2022-09-04T14:35:41.903085Z",
"updated_at": "2022-09-04T14:35:41.903117Z",
"structure_string": "Ba2 Be4 B4 O12\n1.0\n5.686771 0.000000 2.748927\n2.843385 5.895914 1.374463\n-0.007822 0.000000 7.272826\nBa Be B O\n2 4 4 12\ndirect\n0.375000 0.250000 0.250000 Ba\n0.625001 0.749999 0.750000 Ba\n0.217195 0.749999 0.565611 Be\n0.782805 0.250000 0.434389 Be\n0.967195 0.250000 0.065611 Be\n0.032806 0.749999 0.934389 Be\n0.340172 0.319656 0.750000 B\n0.090173 0.819656 0.250000 B\n0.909829 0.180343 0.750001 B\n0.659829 0.680343 0.250000 B\n0.266488 0.203550 0.927429 O\n0.806084 0.296449 0.927430 O\n0.777100 0.445802 0.250000 O\n0.222901 0.554197 0.750000 O\n0.733514 0.796449 0.072571 O\n0.027101 0.945802 0.750000 O\n0.193917 0.703550 0.072571 O\n0.897467 0.296449 0.572572 O\n0.470039 0.796449 0.427429 O\n0.972901 0.054198 0.250000 O\n0.529963 0.203550 0.572571 O\n0.102534 0.703550 0.427429 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.715761519843351,
"density_atomic": 0.09017307426731434,
"volume": 243.97526843525276,
"volume_molar": 6.67842458398126,
"formula_full": "Ba2 Be4 B4 O12",
"formula_reduced": "BaBe2(BO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-87089",
"created_at": "2022-09-04T14:35:42.872247Z",
"updated_at": "2022-09-04T14:35:42.872270Z",
"structure_string": "Ce2 B4 Ir4\n1.0\n5.381681 -0.015886 -1.476199\n-2.835169 4.574336 -1.476199\n0.011054 0.019789 6.133583\nCe B Ir\n2 4 4\ndirect\n0.125000 0.875001 0.750000 Ce\n0.874999 0.124999 0.249999 Ce\n0.805245 0.194754 0.749999 B\n0.555245 0.444754 0.250000 B\n0.444754 0.555246 0.749999 B\n0.194754 0.805246 0.250000 B\n0.754699 0.504699 0.009398 Ir\n0.504699 0.754700 0.509398 Ir\n0.245300 0.495301 0.990601 Ir\n0.495300 0.245301 0.490601 Ir\n",
"nsites": 10,
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"volume": 151.03288205183927,
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},
{
"id": "jvasp-85913",
"created_at": "2022-09-04T14:35:46.853305Z",
"updated_at": "2022-09-04T14:35:46.853335Z",
"structure_string": "Li4 B4 Ir4\n1.0\n5.333691 -0.006469 -1.555629\n-2.674103 4.614917 -1.555629\n-0.003222 -0.005583 6.094405\nLi B Ir\n4 4 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500001 0.500000 0.500001 Li\n0.000000 0.500000 0.000000 Li\n0.948432 0.051569 0.750001 B\n0.698431 0.301569 0.250000 B\n0.301570 0.698432 0.750001 B\n0.051570 0.948432 0.250000 B\n0.258542 0.008542 0.017084 Ir\n0.741459 0.991459 0.982917 Ir\n0.008543 0.258543 0.517085 Ir\n0.991459 0.741458 0.482916 Ir\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.08009994023056001,
"volume": 149.8128458705356,
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"formula_full": "Li4 B4 Ir4",
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"spacegroup": 70
},
{
"id": "jvasp-99254",
"created_at": "2022-09-04T14:35:46.887205Z",
"updated_at": "2022-09-04T14:35:46.887230Z",
"structure_string": "Rb4 V2 Ag2 S8\n1.0\n5.627716 -0.000000 1.412755\n2.813858 6.658142 0.706378\n0.014091 -0.000000 11.859265\nRb V Ag S\n4 2 2 8\ndirect\n0.444134 0.750000 0.111734 Rb\n0.194133 0.250000 0.611734 Rb\n0.805868 0.750000 0.388265 Rb\n0.555868 0.250000 0.888265 Rb\n0.625001 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.125000 0.750000 0.750000 Ag\n0.875001 0.250000 0.250000 Ag\n0.871765 0.553365 0.862299 S\n0.265937 0.946634 0.862299 S\n0.574872 0.553365 0.637700 S\n0.787429 0.946634 0.637700 S\n0.425130 0.446635 0.362299 S\n0.212572 0.053365 0.362299 S\n0.734064 0.053365 0.137700 S\n0.128237 0.446635 0.137701 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.4240189225770594,
"density_atomic": 0.036016917575038374,
"volume": 444.23568359688966,
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"formula_full": "Rb4 V2 Ag2 S8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 70
},
{
"id": "jvasp-87997",
"created_at": "2022-09-04T14:35:47.397302Z",
"updated_at": "2022-09-04T14:35:47.397328Z",
"structure_string": "Ba2 Ge4 Ru4\n1.0\n6.059363 0.032843 -1.443834\n-3.316032 5.071576 -1.443834\n-0.022040 -0.041008 7.164953\nBa Ge Ru\n2 4 4\ndirect\n0.874999 0.125000 0.250000 Ba\n0.125000 0.875000 0.750000 Ba\n0.197855 0.802146 0.250001 Ge\n0.552145 0.447855 0.250000 Ge\n0.802145 0.197854 0.750000 Ge\n0.447855 0.552145 0.750000 Ge\n0.252022 0.502022 0.004045 Ru\n0.497978 0.747978 0.495956 Ru\n0.502021 0.252021 0.504044 Ru\n0.747978 0.497978 0.995956 Ru\n",
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],
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"volume": 220.24760662814242,
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"formula_full": "Ba2 Ge4 Ru4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 70
},
{
"id": "jvasp-48695",
"created_at": "2022-09-04T14:35:48.251079Z",
"updated_at": "2022-09-04T14:35:48.251104Z",
"structure_string": "Na8 Mn4 O12\n1.0\n5.389704 0.005260 -0.001787\n-1.666044 5.125801 0.000257\n-1.858536 -2.565086 8.986341\nNa Mn O\n8 4 12\ndirect\n0.993498 0.494219 0.987823 Na\n0.421948 0.422667 0.844705 Na\n0.826910 0.327594 0.654588 Na\n0.255351 0.256060 0.511470 Na\n0.743493 0.744202 0.487826 Na\n0.671949 0.172606 0.344701 Na\n0.576903 0.577550 0.154593 Na\n0.505298 0.006007 0.011465 Na\n0.165211 0.665923 0.331244 Mn\n0.083604 0.084324 0.168049 Mn\n0.915203 0.915944 0.831244 Mn\n0.333608 0.834345 0.668049 Mn\n0.803416 0.804140 0.999647 O\n0.657439 0.109918 0.813239 O\n0.154941 0.703960 0.813236 O\n0.591367 0.640381 0.686059 O\n0.093857 0.046330 0.686050 O\n0.445402 0.946119 0.499643 O\n0.053423 0.554142 0.499648 O\n0.953226 0.905668 0.313242 O\n0.359182 0.408158 0.313237 O\n0.295587 0.844566 0.186050 O\n0.889629 0.342075 0.186055 O\n0.195397 0.196120 0.999645 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.983267268664967,
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"volume": 248.31924102106117,
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"formula_full": "Na8 Mn4 O12",
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"spacegroup": 70
},
{
"id": "jvasp-86987",
"created_at": "2022-09-04T14:35:48.677090Z",
"updated_at": "2022-09-04T14:35:48.677111Z",
"structure_string": "Sr2 B4 Rh4\n1.0\n5.411870 0.015867 -1.482961\n-2.844788 4.603887 -1.482961\n-0.013872 -0.024964 6.140899\nSr B Rh\n2 4 4\ndirect\n0.875000 0.125001 0.250000 Sr\n0.125001 0.875001 0.750001 Sr\n0.547473 0.452528 0.250000 B\n0.797474 0.202528 0.750001 B\n0.202527 0.797474 0.250000 B\n0.452528 0.547474 0.750001 B\n0.505956 0.755956 0.511912 Rh\n0.755955 0.505956 0.011912 Rh\n0.494045 0.244046 0.488089 Rh\n0.244046 0.494046 0.988090 Rh\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.843962466020082,
"density_atomic": 0.06541011407727078,
"volume": 152.8815557206753,
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"formula_full": "Sr2 B4 Rh4",
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"spacegroup": 70
},
{
"id": "jvasp-43081",
"created_at": "2022-09-04T14:35:50.053248Z",
"updated_at": "2022-09-04T14:35:50.053270Z",
"structure_string": "Li4 Cu4 S4\n1.0\n6.039148 -0.053649 0.001302\n-0.077774 6.038808 -0.013888\n-2.981946 -2.980062 5.543933\nLi Cu S\n4 4 4\ndirect\n0.738354 0.487280 0.976109 Li\n0.987943 0.237730 0.476125 Li\n0.014747 0.764510 0.529799 Li\n0.265164 0.514119 0.029806 Li\n0.500373 0.001660 0.501540 Cu\n0.003547 0.001193 0.004370 Cu\n0.501847 0.503022 0.504414 Cu\n0.502365 0.999632 0.001465 Cu\n0.902766 0.600485 0.753380 S\n0.350731 0.151676 0.752596 S\n0.101143 0.402128 0.253375 S\n0.652339 0.850070 0.252591 S\n",
"nsites": 12,
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"elements": [
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],
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"volume": 201.93155844261366,
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"formula_full": "Li4 Cu4 S4",
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"spacegroup": 70
},
{
"id": "jvasp-61436",
"created_at": "2022-09-04T14:35:51.441463Z",
"updated_at": "2022-09-04T14:35:51.441495Z",
"structure_string": "Li4 Au4 S4\n1.0\n0.000000 4.479932 5.600612\n4.550110 -0.000816 5.601266\n4.550110 4.480748 -0.000654\nLi Au S\n4 4 4\ndirect\n0.223872 0.723921 0.526074 Li\n0.526133 0.026075 0.223920 Li\n0.776128 0.276080 0.473925 Li\n0.473867 0.973926 0.776078 Li\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.499999 Au\n-0.000000 0.500000 -0.000000 Au\n0.500000 0.500000 -0.000000 Au\n0.834579 0.915405 0.834528 S\n0.415488 0.334529 0.415404 S\n0.165421 0.084596 0.165471 S\n0.584512 0.665472 0.584595 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.862494509211895,
"density_atomic": 0.05254031189551042,
"volume": 228.39605565846293,
"volume_molar": 11.461943301700485,
"formula_full": "Li4 Au4 S4",
"formula_reduced": "LiAuS",
"formula_anonymous": "ABC",
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"spacegroup": 70
},
{
"id": "jvasp-97322",
"created_at": "2022-09-04T14:35:53.749130Z",
"updated_at": "2022-09-04T14:35:53.749156Z",
"structure_string": "Sc8 Te12\n1.0\n7.034157 0.005376 -1.310501\n-2.665161 6.509709 -1.310501\n-0.002092 -0.003120 13.037985\nSc Te\n8 12\ndirect\n0.207251 0.957250 0.914500 Sc\n0.042750 0.792750 0.585500 Sc\n0.792750 0.042750 0.085500 Sc\n0.957251 0.207251 0.414500 Sc\n0.875812 0.625812 0.251622 Sc\n0.374189 0.124189 0.248378 Sc\n0.124189 0.374189 0.748378 Sc\n0.625812 0.875812 0.751622 Sc\n0.293281 0.541602 0.583024 Te\n0.958578 0.210257 0.916976 Te\n0.541602 0.293281 0.083024 Te\n0.210257 0.958577 0.416976 Te\n0.706720 0.458399 0.416976 Te\n0.870721 0.620720 0.750000 Te\n0.129280 0.379280 0.250000 Te\n0.620720 0.870720 0.250000 Te\n0.789744 0.041423 0.583024 Te\n0.379281 0.129281 0.750000 Te\n0.041423 0.789744 0.083024 Te\n0.458400 0.706720 0.916976 Te\n",
"nsites": 20,
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"elements": [
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],
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"volume": 597.1427585462137,
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"formula_full": "Sc8 Te12",
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},
{
"id": "jvasp-97578",
"created_at": "2022-09-04T14:35:54.070646Z",
"updated_at": "2022-09-04T14:35:54.070666Z",
"structure_string": "K4 Mo4 P4 O24\n1.0\n7.599617 -0.017960 -3.239292\n-2.220949 7.267867 -3.239292\n0.018858 0.025419 9.572671\nK Mo P O\n4 4 4 24\ndirect\n0.088531 0.338531 0.250000 K\n0.661469 0.911469 0.250001 K\n0.338531 0.088531 0.750000 K\n0.911470 0.661469 0.750001 K\n0.401282 0.598719 0.750000 Mo\n0.848719 0.151282 0.750000 Mo\n0.598718 0.401282 0.250000 Mo\n0.151282 0.848719 0.250000 Mo\n0.241093 0.491093 0.982185 P\n0.758908 0.508908 0.017815 P\n0.491093 0.241093 0.482185 P\n0.508908 0.758908 0.517815 P\n0.607599 0.683652 0.412200 O\n0.029559 0.396343 0.857890 O\n0.538453 0.671669 0.642111 O\n0.603658 0.970442 0.642111 O\n0.328331 0.461548 0.857890 O\n0.271452 0.695399 0.087801 O\n0.029944 0.906262 0.094593 O\n0.728548 0.304601 0.912199 O\n0.811669 0.435351 0.405407 O\n0.093738 0.970056 0.405407 O\n0.564649 0.188331 0.094593 O\n0.970057 0.093739 0.905407 O\n0.188332 0.564649 0.594593 O\n0.906262 0.029944 0.594593 O\n0.316349 0.392402 0.087801 O\n0.435351 0.811669 0.905407 O\n0.461548 0.328331 0.357890 O\n0.396343 0.029559 0.357890 O\n0.671669 0.538453 0.142111 O\n0.683652 0.607599 0.912200 O\n0.695400 0.271452 0.587801 O\n0.392402 0.316349 0.587801 O\n0.970442 0.603658 0.142111 O\n0.304601 0.728548 0.412199 O\n",
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"volume": 529.5992412660669,
"volume_molar": 8.859225492481821,
"formula_full": "K4 Mo4 P4 O24",
"formula_reduced": "KMoPO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.7028467111111105,
"spacegroup": 70
}
]
}