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{
"id": "jvasp-11345",
"created_at": "2022-09-04T14:37:19.588438Z",
"updated_at": "2022-09-04T14:37:19.588455Z",
"structure_string": "Cr4 S8\n1.0\n6.702893 0.145730 0.103782\n3.223655 5.878228 0.104665\n3.223972 1.955144 5.544088\nCr S\n4 8\ndirect\n0.493352 0.519802 0.493466 Cr\n0.493417 0.993474 0.019775 Cr\n0.493450 0.993382 0.493331 Cr\n0.019780 0.993354 0.493413 Cr\n0.248344 0.748420 0.754948 S\n0.248277 0.254940 0.248424 S\n0.754952 0.748276 0.248346 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769711 0.743384 S\n0.743405 0.243377 0.269740 S\n0.743419 0.243460 0.743490 S\n0.269732 0.243450 0.743409 S\n",
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{
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"structure_string": "Cr4 S8\n1.0\n6.702895 0.145737 0.103784\n3.223661 5.878230 0.104670\n3.223977 1.955151 5.544086\nCr S\n4 8\ndirect\n0.493352 0.519803 0.493465 Cr\n0.493415 0.993473 0.019775 Cr\n0.493450 0.993382 0.493330 Cr\n0.019780 0.993354 0.493411 Cr\n0.248343 0.748420 0.754947 S\n0.248277 0.254940 0.248423 S\n0.754951 0.748277 0.248345 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769712 0.743383 S\n0.743405 0.243378 0.269739 S\n0.743419 0.243462 0.743490 S\n0.269731 0.243451 0.743410 S\n",
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{
"id": "jvasp-9642",
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"updated_at": "2022-09-04T14:37:20.087786Z",
"structure_string": "Sb4 O8\n1.0\n6.236846 -0.001082 0.000606\n3.119354 5.983345 -0.108060\n3.118154 1.889964 5.678671\nSb O\n4 8\ndirect\n0.499999 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.690051 0.294221 0.794237 O\n0.255916 0.301819 0.186345 O\n0.309948 0.705779 0.205763 O\n0.778515 0.705780 0.205759 O\n0.744082 0.698181 0.813655 O\n0.744067 0.313666 0.198199 O\n0.255932 0.686334 0.801801 O\n0.221484 0.294221 0.794241 O\n",
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"elements": [
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"density_atomic": 0.05628579748477999,
"volume": 213.19765440375735,
"volume_molar": 10.699219037677171,
"formula_full": "Sb4 O8",
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"spacegroup": 74
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{
"id": "jvasp-52372",
"created_at": "2022-09-04T14:36:33.290650Z",
"updated_at": "2022-09-04T14:36:33.290683Z",
"structure_string": "K4 Mg4 O6\n1.0\n0.000000 5.899884 -0.010319\n6.233598 0.000000 0.000000\n0.000000 -2.571395 -5.792291\nK Mg O\n4 4 6\ndirect\n0.179497 0.370826 0.927901 K\n0.820501 0.870826 0.572099 K\n0.179498 0.129174 0.427901 K\n0.820501 0.629174 0.072099 K\n0.336762 0.607694 0.575632 Mg\n0.336763 0.892306 0.075633 Mg\n0.663236 0.107694 0.924367 Mg\n0.663236 0.392306 0.424368 Mg\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.416478 0.858346 0.793615 O\n0.583520 0.358346 0.706385 O\n0.416478 0.641655 0.293615 O\n0.583521 0.141655 0.206385 O\n",
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"volume": 213.1914155003521,
"volume_molar": 9.170490806905473,
"formula_full": "K4 Mg4 O6",
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"spacegroup": 14
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{
"id": "jvasp-110182",
"created_at": "2022-09-04T14:38:27.281555Z",
"updated_at": "2022-09-04T14:38:27.281569Z",
"structure_string": "Pr2 Zn1 Bi4\n1.0\n4.616357 0.000000 0.000000\n0.000000 4.616357 0.000000\n-0.000000 -0.000000 10.002756\nPr Zn Bi\n2 1 4\ndirect\n0.500000 0.000000 0.740122 Pr\n-0.000000 0.500000 0.259879 Pr\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.342019 Bi\n-0.000000 0.500000 0.657982 Bi\n",
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{
"id": "jvasp-117389",
"created_at": "2022-09-04T14:38:27.181874Z",
"updated_at": "2022-09-04T14:38:27.181894Z",
"structure_string": "Ca3 Tb1 Mn4 O12\n1.0\n7.496390 -0.000000 0.000000\n0.000000 5.281788 0.012758\n-0.000000 0.002600 5.383361\nTb Ca Mn O\n1 3 4 12\ndirect\n-0.000000 0.488865 0.444934 Tb\n-0.000000 0.009959 0.952612 Ca\n0.500000 0.508786 0.545247 Ca\n0.500000 0.989214 0.047005 Ca\n0.251986 0.998281 0.500417 Mn\n0.747921 0.501263 0.996491 Mn\n0.748014 0.998281 0.500417 Mn\n0.252079 0.501263 0.996491 Mn\n-0.000000 0.916373 0.517011 O\n-0.000000 0.576568 0.017213 O\n0.206681 0.295808 0.705754 O\n0.796435 0.213535 0.215021 O\n0.716128 0.703201 0.295399 O\n0.793319 0.295808 0.705754 O\n0.283872 0.703201 0.295399 O\n0.710073 0.794525 0.792895 O\n0.500000 0.421469 0.983850 O\n0.203565 0.213535 0.215021 O\n0.289927 0.794525 0.792895 O\n0.500000 0.075541 0.480175 O\n",
"nsites": 20,
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"density_atomic": 0.09383046318721201,
"volume": 213.1503918945352,
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"formula_full": "Ca3 Tb1 Mn4 O12",
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"formula_anonymous": "AB3C4D12",
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{
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"created_at": "2022-09-04T14:38:12.163969Z",
"updated_at": "2022-09-04T14:38:12.163983Z",
"structure_string": "Ba2 Y2 F10\n1.0\n2.229117 8.114264 0.010279\n-2.229117 8.114264 -0.010279\n-0.287840 0.000000 5.890564\nBa Y F\n2 2 10\ndirect\n0.672440 0.672440 0.750000 Ba\n0.327559 0.327559 0.250000 Ba\n0.925903 0.925904 0.750000 Y\n0.074096 0.074096 0.250000 Y\n0.261891 0.806000 0.592800 F\n0.193999 0.738109 0.092800 F\n0.195494 0.172048 0.010347 F\n0.381010 0.381010 0.750000 F\n0.172048 0.195494 0.489653 F\n0.827952 0.804506 0.510347 F\n0.618990 0.618990 0.250000 F\n0.804506 0.827952 0.989652 F\n0.806000 0.261891 0.907199 F\n0.738109 0.193999 0.407200 F\n",
"nsites": 14,
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"density": 5.00520109272339,
"density_atomic": 0.06568426077585089,
"volume": 213.14086258465073,
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"formula_full": "Ba2 Y2 F10",
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{
"id": "jvasp-4693",
"created_at": "2022-09-04T14:38:06.097818Z",
"updated_at": "2022-09-04T14:38:06.097841Z",
"structure_string": "Yb4 Si4 Ir4\n1.0\n4.303432 0.000000 0.000000\n0.000000 6.912255 0.000000\n0.000000 0.000000 7.165261\nYb Si Ir\n4 4 4\ndirect\n0.250000 0.826575 0.507981 Yb\n0.750000 0.326575 0.992019 Yb\n0.250000 0.673426 0.007981 Yb\n0.750000 0.173426 0.492019 Yb\n0.750000 0.609944 0.311077 Si\n0.750000 0.890057 0.811077 Si\n0.250000 0.390057 0.688923 Si\n0.250000 0.109944 0.188923 Si\n0.750000 0.924626 0.151604 Ir\n0.750000 0.575375 0.651604 Ir\n0.250000 0.424626 0.348396 Ir\n0.250000 0.075375 0.848396 Ir\n",
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],
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"density_atomic": 0.05630079602338713,
"volume": 213.14085852383414,
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"formula_full": "Yb4 Si4 Ir4",
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{
"id": "jvasp-12629",
"created_at": "2022-09-04T14:36:34.522451Z",
"updated_at": "2022-09-04T14:36:34.522466Z",
"structure_string": "Ba1 Sr1 Fe4 O8\n1.0\n2.754992 -4.771786 -0.000000\n2.754992 4.771786 -0.000000\n0.000000 0.000000 8.106359\nBa Sr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.769347 Fe\n0.666667 0.333333 0.230653 Fe\n0.333333 0.666667 0.230653 Fe\n0.333333 0.666667 0.769347 Fe\n0.334596 -0.000000 0.290550 O\n0.665403 0.665403 0.290550 O\n-0.000000 0.334596 0.290550 O\n0.665403 1.000000 0.709451 O\n1.000000 0.665403 0.709451 O\n0.334596 0.334596 0.709451 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:10.208002Z",
"updated_at": "2022-09-04T14:37:10.208017Z",
"structure_string": "Li3 Nb1 S4\n1.0\n5.973308 0.000000 -0.000000\n0.000000 5.973308 -0.000000\n0.000000 0.000000 5.973308\nLi Nb S\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.221529 0.221529 0.221529 S\n0.221529 0.778471 0.778471 S\n0.778471 0.221529 0.778471 S\n0.778471 0.778471 0.221529 S\n",
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"volume": 213.13006931449326,
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"formula_full": "Li3 Nb1 S4",
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"spacegroup": 215
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{
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"created_at": "2022-09-04T14:37:27.591509Z",
"updated_at": "2022-09-04T14:37:27.591530Z",
"structure_string": "Yb3 Ag3 Sn3\n1.0\n2.392585 -4.144078 0.000000\n2.392585 4.144078 -0.000000\n0.000000 -0.000000 10.747726\nYb Ag Sn\n3 3 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.332311 Yb\n0.000000 0.000000 0.667689 Yb\n0.666666 0.333332 0.194860 Ag\n0.666666 0.333332 0.805140 Ag\n0.333332 0.666666 0.500000 Ag\n0.333332 0.666666 0.147031 Sn\n0.666666 0.333332 0.500000 Sn\n0.333332 0.666666 0.852969 Sn\n",
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{
"id": "jvasp-12406",
"created_at": "2022-09-04T14:36:46.789737Z",
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"structure_string": "Er4 Si4 Rh4\n1.0\n4.229817 0.000000 0.000000\n-0.000000 6.839622 0.000000\n0.000000 0.000000 7.366762\nEr Si Rh\n4 4 4\ndirect\n0.250000 0.499455 0.690335 Er\n0.750001 0.500545 0.309665 Er\n0.250000 -0.000545 0.809665 Er\n0.750001 0.000545 0.190335 Er\n0.250000 0.294408 0.104345 Si\n0.750001 0.705592 0.895655 Si\n0.250000 0.794408 0.395655 Si\n0.750001 0.205592 0.604345 Si\n0.750001 0.843486 0.570219 Rh\n0.250000 0.156513 0.429781 Rh\n0.750001 0.343486 0.929781 Rh\n0.250000 0.656513 0.070219 Rh\n",
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"formula_full": "Er4 Si4 Rh4",
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]
}