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{
"id": "jvasp-29947",
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"updated_at": "2022-09-04T14:38:35.860532Z",
"structure_string": "Sn4 P4 O16\n1.0\n5.504213 0.000000 0.146749\n0.000000 7.376189 0.000000\n-0.191924 0.000000 7.220381\nSn P O\n4 4 16\ndirect\n0.249962 0.749887 0.249827 Sn\n0.749962 0.750113 0.749827 Sn\n0.250038 0.249887 0.250173 Sn\n0.750038 0.250113 0.750173 Sn\n0.249997 0.500410 0.662266 P\n0.750003 0.499590 0.337734 P\n0.250003 0.000410 0.837733 P\n0.749997 0.999590 0.162267 P\n0.749929 0.176665 0.050263 O\n0.009583 0.500500 0.783030 O\n0.750054 0.822612 0.050040 O\n0.749945 0.322612 0.449960 O\n0.250071 0.823335 0.949738 O\n0.249946 0.177388 0.949960 O\n0.509582 0.999501 0.283030 O\n0.990417 0.499501 0.216970 O\n0.249930 0.323335 0.550262 O\n0.509611 0.499567 0.216974 O\n0.750070 0.676665 0.449738 O\n0.009611 0.000433 0.716974 O\n0.490389 0.500433 0.783026 O\n0.250055 0.677388 0.550040 O\n0.990389 0.999567 0.283026 O\n0.490418 0.000500 0.716970 O\n",
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{
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"created_at": "2022-09-04T14:38:05.403433Z",
"updated_at": "2022-09-04T14:38:05.403443Z",
"structure_string": "Ba4 Er1 Ru3 O12\n1.0\n2.948157 1.702120 9.743208\n-2.948157 1.702120 9.743208\n-0.000000 -3.404239 9.743208\nBa Er Ru O\n4 1 3 12\ndirect\n0.286199 0.286199 0.286199 Ba\n0.713801 0.713801 0.713803 Ba\n0.129071 0.129071 0.129071 Ba\n0.870929 0.870929 0.870930 Ba\n0.000000 0.000000 0.000000 Er\n0.413127 0.413127 0.413127 Ru\n0.586873 0.586873 0.586874 Ru\n0.500000 0.500000 0.500000 Ru\n0.853329 0.386997 0.386999 O\n0.146670 0.613003 0.613003 O\n0.613003 0.613003 0.146670 O\n0.613003 0.146670 0.613003 O\n0.218331 0.692792 0.218330 O\n0.781670 0.781670 0.307208 O\n0.692792 0.218331 0.218330 O\n0.307208 0.781669 0.781670 O\n0.386997 0.386997 0.853332 O\n0.781669 0.307208 0.781670 O\n0.218330 0.218330 0.692794 O\n0.386997 0.853329 0.386999 O\n",
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"formula_full": "Ba4 Er1 Ru3 O12",
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{
"id": "jvasp-109836",
"created_at": "2022-09-04T14:38:11.247076Z",
"updated_at": "2022-09-04T14:38:11.247097Z",
"structure_string": "Na2 Ag1 Sb1 Cl6\n1.0\n6.458978 -0.000000 3.729093\n2.152993 6.089583 3.729093\n-0.000000 -0.000000 7.458186\nNa Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.749814 0.250186 0.250186 Cl\n0.250186 0.250186 0.749814 Cl\n0.250186 0.749813 0.749814 Cl\n0.250186 0.749813 0.250186 Cl\n0.749814 0.250186 0.749814 Cl\n0.749814 0.749813 0.250186 Cl\n",
"nsites": 10,
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"volume": 293.3489712677742,
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"formula_full": "Na2 Ag1 Sb1 Cl6",
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{
"id": "jvasp-49950",
"created_at": "2022-09-04T14:35:55.501000Z",
"updated_at": "2022-09-04T14:35:55.501033Z",
"structure_string": "Na8 Sn4 O12\n1.0\n5.674098 -0.006878 -0.002438\n-1.836660 5.368590 -0.000273\n-1.914582 -2.679171 9.634586\nNa Sn O\n8 4 12\ndirect\n0.503826 0.006562 0.008730 Na\n0.576775 0.579518 0.154666 Na\n0.671279 0.174002 0.343660 Na\n0.744217 0.746924 0.489580 Na\n0.253828 0.256539 0.508741 Na\n0.826816 0.329479 0.654667 Na\n0.421302 0.424005 0.843662 Na\n0.994269 0.496976 0.989586 Na\n0.333326 0.836044 0.667751 Sn\n0.914730 0.917447 0.830563 Sn\n0.083319 0.086043 0.167752 Sn\n0.164728 0.667453 0.330566 Sn\n0.209116 0.211839 0.999159 O\n0.873490 0.337392 0.181954 O\n0.307363 0.848909 0.181958 O\n0.374558 0.416104 0.316362 O\n0.940695 0.904594 0.316365 O\n0.038936 0.541655 0.499160 O\n0.459118 0.961835 0.499159 O\n0.096184 0.060087 0.681957 O\n0.584671 0.626215 0.681956 O\n0.151880 0.693420 0.816364 O\n0.663389 0.127287 0.816363 O\n0.788938 0.791656 0.999160 O\n",
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{
"id": "jvasp-56060",
"created_at": "2022-09-04T14:37:27.684403Z",
"updated_at": "2022-09-04T14:37:27.684431Z",
"structure_string": "K2 Sn1 Br6\n1.0\n6.458369 -0.000000 3.728742\n2.152790 6.089010 3.728742\n0.000000 -0.000000 7.457483\nK Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Sn\n0.750201 0.249799 0.249799 Br\n0.249799 0.750201 0.750201 Br\n0.249799 0.249799 0.750201 Br\n0.750201 0.249799 0.750200 Br\n0.750201 0.750201 0.249798 Br\n0.249799 0.750201 0.249799 Br\n",
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"formula_full": "K2 Sn1 Br6",
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"spacegroup": 225
},
{
"id": "jvasp-112570",
"created_at": "2022-09-04T14:38:42.271592Z",
"updated_at": "2022-09-04T14:38:42.271619Z",
"structure_string": "Tm6 Fe4 Ge6\n1.0\n5.627823 0.003729 0.000000\n-4.128242 3.824921 0.000000\n-0.000000 0.000000 13.613871\nTm Fe Ge\n6 4 6\ndirect\n0.641193 0.358807 0.250000 Tm\n0.358807 0.641193 0.750000 Tm\n0.919434 0.080566 0.111215 Tm\n0.080566 0.919434 0.888785 Tm\n0.080566 0.919434 0.611215 Tm\n0.919434 0.080566 0.388785 Tm\n0.785004 0.214996 0.583828 Fe\n0.214996 0.785003 0.416172 Fe\n0.214996 0.785003 0.083828 Fe\n0.785004 0.214996 0.916172 Fe\n0.333942 0.666058 0.250000 Ge\n0.666058 0.333942 0.750000 Ge\n0.622187 0.377813 0.041618 Ge\n0.377813 0.622187 0.958382 Ge\n0.377813 0.622187 0.541618 Ge\n0.622187 0.377813 0.458382 Ge\n",
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},
{
"id": "jvasp-10258",
"created_at": "2022-09-04T14:38:10.344618Z",
"updated_at": "2022-09-04T14:38:10.344645Z",
"structure_string": "Rb4 Ag4 O4\n1.0\n5.372242 -0.000000 2.181474\n2.686121 7.111692 1.090738\n0.010495 -0.000000 7.679909\nRb Ag O\n4 4 4\ndirect\n0.937032 0.812967 0.812967 Rb\n0.250000 0.812967 0.187033 Rb\n0.249999 0.187033 0.812967 Rb\n0.562967 0.187033 0.187033 Rb\n0.896293 0.500000 0.207413 Ag\n0.896293 0.207413 0.500000 Ag\n0.603706 0.792587 0.500000 Ag\n0.603706 0.500000 0.792587 Ag\n0.460222 0.789778 0.789778 O\n0.749999 0.789778 0.210222 O\n0.749999 0.210222 0.789778 O\n0.039778 0.210222 0.210222 O\n",
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"formula_full": "Rb4 Ag4 O4",
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"spacegroup": 139
},
{
"id": "jvasp-120598",
"created_at": "2022-09-04T14:38:52.959753Z",
"updated_at": "2022-09-04T14:38:52.959778Z",
"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.020321 -0.000000 0.000000\n0.000000 4.711420 0.009286\n-0.000000 -0.002033 10.338697\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249682 0.002174 0.002387 Li\n0.750317 0.002174 0.002387 Li\n0.249031 0.498288 0.498309 Li\n0.750969 0.498288 0.498309 Li\n0.500000 0.977703 0.718533 Mn\n-0.000000 0.473121 0.782223 Fe\n-0.000000 0.024887 0.280655 Fe\n0.500000 0.527662 0.219206 Fe\n-0.000000 0.581664 0.094076 P\n0.500000 0.081563 0.403985 P\n-0.000000 0.912855 0.592431 P\n0.500000 0.423313 0.909566 P\n0.205038 0.716061 0.165653 O\n0.794962 0.716061 0.165653 O\n0.705378 0.215518 0.332580 O\n0.294622 0.215518 0.332580 O\n0.500000 0.756090 0.404210 O\n-0.000000 0.789156 0.452822 O\n0.500000 0.211229 0.542115 O\n0.500000 0.748424 0.908816 O\n0.204199 0.775025 0.662811 O\n0.795801 0.775025 0.662811 O\n0.705004 0.290592 0.837460 O\n0.294996 0.290592 0.837460 O\n-0.000000 0.256090 0.094812 O\n-0.000000 0.711002 0.955565 O\n-0.000000 0.238430 0.595149 O\n0.500000 0.291504 0.047450 O\n",
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{
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"created_at": "2022-09-04T14:38:04.853837Z",
"updated_at": "2022-09-04T14:38:04.853855Z",
"structure_string": "Li4 H4 Se4 O12\n1.0\n4.952831 0.000000 0.000000\n0.000000 5.295842 0.000000\n0.000000 0.000000 11.178928\nLi H Se O\n4 4 4 12\ndirect\n0.490784 0.939803 0.669377 Li\n0.990784 0.560197 0.330623 Li\n0.509216 0.439803 0.830623 Li\n0.009216 0.060197 0.169377 Li\n0.486284 0.934476 0.079522 H\n0.986284 0.565524 0.920479 H\n0.513716 0.434476 0.420479 H\n0.013716 0.065524 0.579522 H\n0.606903 0.007707 0.398479 Se\n0.106903 0.492293 0.601521 Se\n0.393097 0.507707 0.101521 Se\n0.893097 0.992293 0.898479 Se\n0.846361 0.899250 0.304171 O\n0.261046 0.445568 0.964171 O\n0.346361 0.600750 0.695829 O\n0.653639 0.100750 0.804172 O\n0.153639 0.399250 0.195829 O\n0.182725 0.152281 0.613675 O\n0.682725 0.347718 0.386325 O\n0.817275 0.652281 0.886326 O\n0.317275 0.847718 0.113675 O\n0.738954 0.945567 0.535830 O\n0.238954 0.554432 0.464171 O\n0.761046 0.054432 0.035830 O\n",
"nsites": 24,
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"density_atomic": 0.08185072938916516,
"volume": 293.2166906649088,
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"formula_full": "Li4 H4 Se4 O12",
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"formula_anonymous": "ABCD3",
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"spacegroup": 19
},
{
"id": "jvasp-11435",
"created_at": "2022-09-04T14:37:19.361610Z",
"updated_at": "2022-09-04T14:37:19.361630Z",
"structure_string": "Ga1 Si1 Mo4 S8\n1.0\n6.457674 -0.000000 3.728339\n2.152558 6.088353 3.728339\n0.000000 0.000000 7.456680\nGa Si Mo S\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Si\n0.782352 0.405882 0.405883 Mo\n0.405882 0.405882 0.782352 Mo\n0.405882 0.405882 0.405882 Mo\n0.405882 0.782352 0.405883 Mo\n0.136033 0.136033 0.136033 S\n0.591901 0.136033 0.136033 S\n0.136033 0.136033 0.591901 S\n0.136033 0.591901 0.136033 S\n0.625839 0.122481 0.625840 S\n0.625840 0.625839 0.625840 S\n0.625840 0.625839 0.122481 S\n0.122481 0.625839 0.625840 S\n",
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],
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"density_atomic": 0.04775365176818611,
"volume": 293.17129646882665,
"volume_molar": 12.610848672335466,
"formula_full": "Ga1 Si1 Mo4 S8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"id": "jvasp-121786",
"created_at": "2022-09-04T14:38:55.473171Z",
"updated_at": "2022-09-04T14:38:55.473189Z",
"structure_string": "Li3 Co8 O4 F12\n1.0\n5.665763 0.027331 1.847424\n2.611400 5.028142 1.847424\n0.005770 0.003524 10.319021\nLi Co O F\n3 8 4 12\ndirect\n0.994694 0.994694 0.001649 Li\n0.828396 0.828394 0.554734 Li\n0.181885 0.181884 0.448640 Li\n0.022564 0.466093 0.006191 Co\n0.466093 0.022564 0.006191 Co\n0.274934 0.739657 0.739935 Co\n0.256140 0.256139 0.728394 Co\n0.739658 0.274933 0.739935 Co\n0.275334 0.745873 0.241411 Co\n0.745873 0.275334 0.241411 Co\n0.731329 0.731328 0.266597 Co\n0.647393 0.647393 0.121326 O\n0.111539 0.111539 0.130118 O\n0.368604 0.368602 0.859908 O\n0.111941 0.111940 0.653206 O\n0.106667 0.640040 0.128433 F\n0.354256 0.889623 0.879457 F\n0.889624 0.354255 0.879457 F\n0.875235 0.875233 0.890109 F\n0.132103 0.631180 0.626790 F\n0.638663 0.638661 0.620577 F\n0.631181 0.132102 0.626790 F\n0.378564 0.378563 0.360422 F\n0.362951 0.869684 0.375459 F\n0.875985 0.875984 0.359222 F\n0.869685 0.362950 0.375459 F\n0.640040 0.106666 0.128433 F\n",
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{
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"created_at": "2022-09-04T14:37:06.042297Z",
"updated_at": "2022-09-04T14:37:06.042315Z",
"structure_string": "Tm4 As4 O16\n1.0\n0.000000 6.651686 0.035777\n6.917724 0.000000 0.000000\n0.000000 -4.849616 -6.397135\nTm As O\n4 4 16\ndirect\n0.805566 0.858510 0.224501 Tm\n0.194434 0.358511 0.275498 Tm\n0.805565 0.641489 0.724500 Tm\n0.194434 0.141489 0.775498 Tm\n0.313311 0.841744 0.201576 As\n0.686689 0.341744 0.298424 As\n0.313310 0.658255 0.701575 As\n0.686688 0.158255 0.798423 As\n0.883221 0.354895 0.901906 O\n0.153741 0.491279 0.740047 O\n0.374697 0.212550 0.601644 O\n0.846258 0.991279 0.759951 O\n0.116777 0.854895 0.598092 O\n0.361931 0.601934 0.519524 O\n0.638068 0.398066 0.480475 O\n0.846258 0.508721 0.259952 O\n0.153741 0.008721 0.240048 O\n0.625302 0.787450 0.398354 O\n0.625301 0.712550 0.898354 O\n0.116778 0.645104 0.098092 O\n0.374698 0.287450 0.101645 O\n0.361932 0.898066 0.019524 O\n0.883222 0.145104 0.401907 O\n0.638068 0.101934 0.980475 O\n",
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],
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"formula_anonymous": "ABC4",
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"spacegroup": 14
}
]
}