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{
"id": "jvasp-85685",
"created_at": "2022-09-04T14:35:50.656310Z",
"updated_at": "2022-09-04T14:35:50.656338Z",
"structure_string": "Eu2 Mg2 H8\n1.0\n1.829036 6.216126 0.000000\n-1.829036 6.216126 0.000000\n0.000000 0.000000 5.514396\nEu Mg H\n2 2 8\ndirect\n0.837726 0.837726 0.764853 Eu\n0.162275 0.162275 0.264853 Eu\n0.578176 0.578176 0.714314 Mg\n0.421825 0.421825 0.214314 Mg\n0.673380 0.673380 -0.004976 H\n0.326620 0.326620 0.495025 H\n0.704990 0.704990 0.501712 H\n0.295011 0.295011 0.001712 H\n0.979920 0.979920 0.090931 H\n0.020080 0.020080 0.590931 H\n0.441768 0.441768 0.834168 H\n0.558233 0.558233 0.334167 H\n",
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{
"id": "jvasp-50370",
"created_at": "2022-09-04T14:35:50.719570Z",
"updated_at": "2022-09-04T14:35:50.719580Z",
"structure_string": "Ba2 Sr2 I8\n1.0\n6.251506 0.000000 -0.000000\n-3.125754 11.494456 0.000000\n-0.000000 0.000000 8.068124\nBa Sr I\n2 2 8\ndirect\n0.180738 0.361473 0.913267 Ba\n0.819264 0.638527 0.413267 Ba\n0.412364 0.824728 0.994346 Sr\n0.587638 0.175272 0.494346 Sr\n0.111683 0.223366 0.514350 I\n0.453607 0.907212 0.382920 I\n0.317880 0.635757 0.691237 I\n0.288855 0.577707 0.213586 I\n0.888319 0.776634 0.014350 I\n0.711146 0.422294 0.713586 I\n0.546394 0.092788 0.882920 I\n0.682122 0.364243 0.191237 I\n",
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"volume": 579.7565164800586,
"volume_molar": 29.094794573084773,
"formula_full": "Ba2 Sr2 I8",
"formula_reduced": "BaSrI4",
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"spacegroup": 36
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{
"id": "jvasp-86219",
"created_at": "2022-09-04T14:35:51.511008Z",
"updated_at": "2022-09-04T14:35:51.511023Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.204728 0.000000 0.000000\n0.000000 7.441099 -2.194697\n0.000000 0.581057 7.736215\nK Os N Cl\n4 2 2 10\ndirect\n0.874545 0.562503 0.437497 K\n0.561549 0.095502 0.904498 K\n0.374545 0.437497 0.562503 K\n0.061549 0.904499 0.095501 K\n0.521467 0.765085 0.234915 Os\n0.021467 0.234916 0.765084 Os\n0.214635 0.192232 0.807768 N\n0.714635 0.807769 0.192231 N\n0.915044 0.945463 0.721484 Cl\n0.548878 0.455142 0.204899 Cl\n0.213963 0.679597 0.320403 Cl\n0.415044 0.721485 0.945462 Cl\n0.713964 0.320404 0.679596 Cl\n0.548878 0.795101 0.544858 Cl\n0.415044 0.054537 0.278515 Cl\n0.048878 0.204900 0.455141 Cl\n0.048878 0.544859 0.795100 Cl\n0.915044 0.278515 0.054537 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-K-N-Os",
"density": 3.1623241655182546,
"density_atomic": 0.03728437789322581,
"volume": 482.77592431736446,
"volume_molar": 16.151914287657085,
"formula_full": "K4 Os2 N2 Cl10",
"formula_reduced": "K2OsNCl5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 36
},
{
"id": "jvasp-21530",
"created_at": "2022-09-04T14:35:51.956892Z",
"updated_at": "2022-09-04T14:35:51.956919Z",
"structure_string": "Li4 Si2 O6\n1.0\n4.708958 0.000000 0.000000\n0.000000 4.663768 -2.678341\n0.000000 0.004695 5.407833\nLi Si O\n4 2 6\ndirect\n0.007160 0.831066 0.349088 Li\n0.507160 0.168936 0.650912 Li\n0.507160 0.518024 0.349088 Li\n0.007160 0.481978 0.650912 Li\n0.501200 0.826734 0.000000 Si\n0.001200 0.173266 0.000000 Si\n0.856178 0.882906 0.000000 O\n0.416551 0.542139 0.707465 O\n0.416551 0.834674 0.292536 O\n0.356177 0.117094 0.000000 O\n0.916551 0.165328 0.707465 O\n0.916551 0.457863 0.292536 O\n",
"nsites": 12,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 2.5145168488673635,
"density_atomic": 0.10099031794897786,
"volume": 118.82327181168611,
"volume_molar": 5.96308723678095,
"formula_full": "Li4 Si2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-93685",
"created_at": "2022-09-04T14:35:52.592602Z",
"updated_at": "2022-09-04T14:35:52.592631Z",
"structure_string": "C2 N4\n1.0\n2.477183 0.000000 -0.000000\n-1.238591 3.223090 -0.000000\n-0.000000 -0.000000 4.581420\nC N\n2 4\ndirect\n0.887369 0.774738 0.279273 C\n0.112630 0.225262 0.779273 C\n0.924779 0.849560 0.952032 N\n0.075220 0.150440 0.452032 N\n0.736907 0.473815 0.821545 N\n0.263092 0.526185 0.321546 N\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.633875442743284,
"density_atomic": 0.16402899324209602,
"volume": 36.578899140985364,
"volume_molar": 3.671387991214283,
"formula_full": "C2 N4",
"formula_reduced": "CN2",
"formula_anonymous": "AB2",
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"spacegroup": 36
},
{
"id": "jvasp-61944",
"created_at": "2022-09-04T14:35:53.218217Z",
"updated_at": "2022-09-04T14:35:53.218234Z",
"structure_string": "Ga4 Au8\n1.0\n1.714365 -9.029168 0.000000\n1.714365 9.029168 0.000000\n0.000000 0.000000 6.899069\nGa Au\n4 8\ndirect\n0.058272 0.941731 0.194723 Ga\n0.941731 0.058272 0.694723 Ga\n0.289920 0.710083 0.224802 Ga\n0.710083 0.289920 0.724802 Ga\n0.463855 0.536148 0.999188 Au\n0.536148 0.463855 0.499187 Au\n0.323576 0.676427 0.596248 Au\n0.676427 0.323576 0.096248 Au\n0.086751 0.913252 0.822228 Au\n0.913252 0.086751 0.322228 Au\n0.169869 0.830134 0.450813 Au\n0.830134 0.169869 0.950813 Au\n",
"nsites": 12,
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"elements": [
"Ga",
"Au"
],
"chemical_system": "Au-Ga",
"density": 14.418948566155768,
"density_atomic": 0.05618362238090191,
"volume": 213.58537401958392,
"volume_molar": 10.718676555193177,
"formula_full": "Ga4 Au8",
"formula_reduced": "GaAu2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.181713785,
"spacegroup": 36
},
{
"id": "jvasp-90628",
"created_at": "2022-09-04T14:35:52.994567Z",
"updated_at": "2022-09-04T14:35:52.994579Z",
"structure_string": "N6 Cl2\n1.0\n0.000000 0.000000 4.138048\n5.595359 0.000000 0.000000\n-2.797679 5.823188 0.000000\nN Cl\n6 2\ndirect\n0.572548 0.230613 0.461228 N\n0.072548 0.769387 0.538773 N\n0.399323 0.318313 0.636625 N\n0.899323 0.681688 0.363375 N\n0.276083 0.406235 0.812469 N\n0.776083 0.593765 0.187531 N\n0.332548 0.105633 0.211268 Cl\n0.832548 0.894367 0.788733 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.9082959807280129,
"density_atomic": 0.05933428254017325,
"volume": 134.82930369274237,
"volume_molar": 10.14951306763103,
"formula_full": "N6 Cl2",
"formula_reduced": "N3Cl",
"formula_anonymous": "AB3",
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"spacegroup": 36
},
{
"id": "jvasp-14073",
"created_at": "2022-09-04T14:35:54.184368Z",
"updated_at": "2022-09-04T14:35:54.184391Z",
"structure_string": "Mn10 As8\n1.0\n3.535276 -0.000000 0.000000\n-1.767637 6.500089 -0.000000\n-0.000000 -0.000000 11.829403\nMn As\n10 8\ndirect\n0.021499 0.042998 0.290157 Mn\n0.216530 0.433061 0.178881 Mn\n0.555216 0.110432 0.125017 Mn\n0.444784 0.889568 0.625017 Mn\n0.633891 0.267782 0.517763 Mn\n0.783470 0.566940 0.678881 Mn\n0.831327 0.662651 0.374064 Mn\n0.168674 0.337349 0.874064 Mn\n0.978501 0.957002 0.790157 Mn\n0.366109 0.732218 0.017763 Mn\n0.604766 0.209529 0.734633 As\n0.004278 0.008555 0.995882 As\n0.995723 0.991445 0.495882 As\n0.273104 0.546209 0.526031 As\n0.726896 0.453791 0.026031 As\n0.346832 0.693666 0.806669 As\n0.653168 0.306334 0.306669 As\n0.395235 0.790471 0.234633 As\n",
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"elements": [
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"As"
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"density": 7.017305677936124,
"density_atomic": 0.0662166262542007,
"volume": 271.8350513796843,
"volume_molar": 9.094605238390503,
"formula_full": "Mn10 As8",
"formula_reduced": "Mn5As4",
"formula_anonymous": "A4B5",
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"spacegroup": 36
},
{
"id": "jvasp-63503",
"created_at": "2022-09-04T14:35:54.207493Z",
"updated_at": "2022-09-04T14:35:54.207515Z",
"structure_string": "Al10 B2 O18\n1.0\n2.863952 -7.559665 0.000000\n2.863952 7.559665 0.000000\n0.000000 0.000000 7.761060\nAl B O\n10 2 18\ndirect\n0.135900 0.367489 0.332610 Al\n0.702944 0.297056 0.166747 Al\n0.443859 0.556140 0.016933 Al\n0.556140 0.443859 0.516932 Al\n0.255271 0.744728 0.018861 Al\n0.297056 0.702944 0.666747 Al\n0.632510 0.864100 0.332610 Al\n0.367489 0.135900 0.832610 Al\n0.864100 0.632510 0.832610 Al\n0.744728 0.255271 0.518861 Al\n0.984475 0.015525 0.054529 B\n0.015525 0.984475 0.554529 B\n0.046033 0.953967 0.925964 O\n0.837810 0.742262 0.618841 O\n0.162189 0.257738 0.118841 O\n0.191007 0.808993 0.768259 O\n0.808993 0.191007 0.268259 O\n0.351855 0.648144 0.870943 O\n0.648144 0.351855 0.370943 O\n0.953967 0.046033 0.425964 O\n0.067189 0.446675 0.533364 O\n0.545456 0.454543 0.904878 O\n0.553325 0.932810 0.533364 O\n0.446675 0.067189 0.033364 O\n0.932810 0.553325 0.033364 O\n0.257738 0.162189 0.618841 O\n0.330428 0.669572 0.201956 O\n0.669572 0.330428 0.701956 O\n0.454543 0.545456 0.404878 O\n0.742262 0.837810 0.118841 O\n",
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"formula_full": "Al10 B2 O18",
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{
"id": "jvasp-17338",
"created_at": "2022-09-04T14:35:54.266563Z",
"updated_at": "2022-09-04T14:35:54.266572Z",
"structure_string": "Sn2 N2\n1.0\n3.555646 -0.003133 -0.094879\n0.969947 3.421662 -0.071155\n0.148341 0.073299 5.464231\nSn N\n2 2\ndirect\n0.587345 0.587299 0.951968 Sn\n0.166218 0.166166 0.452012 Sn\n0.543440 0.543398 0.547925 N\n0.210083 0.210032 0.047989 N\n",
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{
"id": "jvasp-97432",
"created_at": "2022-09-04T14:35:54.803365Z",
"updated_at": "2022-09-04T14:35:54.803391Z",
"structure_string": "K2 Cu2 Bi4 S8\n1.0\n4.038898 -0.000000 0.000000\n-2.019449 6.862220 -0.000000\n0.000000 -0.000000 14.291123\nK Cu Bi S\n2 2 4 8\ndirect\n0.111267 0.222533 0.995906 K\n0.888734 0.777467 0.495906 K\n0.148476 0.296952 0.520880 Cu\n0.851524 0.703048 0.020881 Cu\n0.352551 0.705102 0.200857 Bi\n0.647449 0.294898 0.700856 Bi\n0.377592 0.755185 0.820415 Bi\n0.622408 0.244815 0.320416 Bi\n0.984255 0.968510 0.272512 S\n0.015745 0.031490 0.772512 S\n0.568025 0.136049 0.505564 S\n0.726843 0.453686 0.139092 S\n0.256425 0.512850 0.370473 S\n0.431976 0.863951 0.005564 S\n0.743575 0.487149 0.870473 S\n0.273157 0.546314 0.639092 S\n",
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],
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"volume": 396.0900016444219,
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"formula_full": "K2 Cu2 Bi4 S8",
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{
"id": "jvasp-86811",
"created_at": "2022-09-04T14:35:55.637585Z",
"updated_at": "2022-09-04T14:35:55.637617Z",
"structure_string": "Yb4 Cd2 Sb4\n1.0\n4.476422 -0.000000 -1.186928\n0.000000 7.146663 0.000000\n-0.011350 0.000000 8.991926\nYb Cd Sb\n4 2 4\ndirect\n0.479539 0.718562 0.959080 Yb\n0.520460 0.218563 0.040921 Yb\n0.697429 0.533748 0.394858 Yb\n0.302571 0.033748 0.605142 Yb\n0.901971 0.396199 0.803944 Cd\n0.098029 0.896199 0.196057 Cd\n0.319931 0.514608 0.639863 Sb\n0.680068 0.014608 0.360137 Sb\n0.069373 0.494392 0.138747 Sb\n0.930626 0.994392 0.861253 Sb\n",
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],
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"formula_full": "Yb4 Cd2 Sb4",
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"formula_anonymous": "AB2C2",
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}
]
}