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{
"id": "jvasp-54433",
"created_at": "2022-09-04T14:37:39.507082Z",
"updated_at": "2022-09-04T14:37:39.507106Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n0.000000 5.800824 -1.020505\n4.700363 0.000000 0.000000\n0.000000 -1.334707 -7.722524\nK Te O F\n2 2 2 6\ndirect\n0.255710 0.654165 0.631952 K\n0.744289 0.154166 0.368048 K\n0.750868 0.162144 0.849741 Te\n0.249131 0.662144 0.150260 Te\n0.543192 0.074627 0.688176 O\n0.456807 0.574627 0.311824 O\n0.581606 -0.007337 0.060580 F\n0.100476 0.279475 0.139348 F\n0.899523 0.779475 0.860652 F\n0.004733 0.703924 0.342544 F\n-0.004734 0.203924 0.657455 F\n0.418394 0.492662 -0.060579 F\n",
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{
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"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386359 -0.000000 0.000000\n-1.693180 2.932680 -0.000012\n0.000000 -0.000151 36.190690\nTe Mo W Se\n2 2 2 6\ndirect\n0.666659 0.333316 0.416801 Te\n0.666666 0.333331 0.521421 Te\n0.333333 0.666665 0.096399 Mo\n0.666698 0.333395 0.660225 Mo\n0.333328 0.666656 0.469110 W\n0.666645 0.333289 0.277185 W\n0.333311 0.666622 0.323115 Se\n0.333380 0.666759 0.705864 Se\n0.666679 0.333357 0.050754 Se\n0.666653 0.333305 0.142097 Se\n0.333304 0.666611 0.231280 Se\n0.333348 0.666697 0.614497 Se\n",
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"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-29070",
"created_at": "2022-09-04T14:37:35.668632Z",
"updated_at": "2022-09-04T14:37:35.668650Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386506 -0.000001 0.000003\n-1.693253 2.932802 -0.000012\n0.000036 -0.000123 36.128433\nTe Mo W Se\n2 2 2 6\ndirect\n0.333326 0.666651 0.334992 Te\n0.333330 0.666656 0.230188 Te\n0.333332 0.666641 0.091134 Mo\n0.333340 0.666690 0.474080 Mo\n0.666662 0.333321 0.282589 W\n0.666671 0.333348 0.655111 W\n0.333339 0.666685 0.701047 Se\n0.666659 0.333292 0.045420 Se\n0.666677 0.333361 0.428282 Se\n0.666668 0.333316 0.136941 Se\n0.666679 0.333365 0.519844 Se\n0.333337 0.666676 0.609121 Se\n",
"nsites": 12,
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],
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"density_atomic": 0.03344241266718314,
"volume": 358.8257856699297,
"volume_molar": 18.0074949135159,
"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-14165",
"created_at": "2022-09-04T14:37:40.566389Z",
"updated_at": "2022-09-04T14:37:40.566408Z",
"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "F-Li-O-S",
"density": 2.3398662551138556,
"density_atomic": 0.07975844098556586,
"volume": 150.4542948898873,
"volume_molar": 7.550474514778751,
"formula_full": "Li2 S2 O6 F2",
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{
"id": "jvasp-41445",
"created_at": "2022-09-04T14:37:39.177766Z",
"updated_at": "2022-09-04T14:37:39.177799Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n-4.034908 -0.000439 0.000063\n2.018023 6.779784 0.041854\n-0.000154 -0.153614 -10.453073\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.500691 0.501527 0.497257 Tm\n0.500675 0.501499 0.997259 Tm\n0.968197 0.437887 0.247664 Cu\n0.033571 0.565016 0.746987 Cu\n0.744945 0.987775 0.754079 Pb\n0.256654 0.015313 0.240489 Pb\n0.860660 0.221683 0.432870 Se\n0.861172 0.222682 0.054110 Se\n0.140180 0.780326 0.940432 Se\n0.140662 0.781259 0.561719 Se\n0.579671 0.660165 0.249215 Se\n0.421873 0.342809 0.745285 Se\n",
"nsites": 12,
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],
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"density": 7.85860689006601,
"density_atomic": 0.04197022188387764,
"volume": 285.91700165897043,
"volume_molar": 14.348603580562278,
"formula_full": "Tm2 Cu2 Pb2 Se6",
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{
"id": "jvasp-21880",
"created_at": "2022-09-04T14:37:34.134359Z",
"updated_at": "2022-09-04T14:37:34.134386Z",
"structure_string": "Rb2 U2 Cu2 S6\n1.0\n3.936696 0.000000 -0.000000\n-1.968348 7.229971 -0.000000\n-0.000000 0.000000 10.204110\nRb U Cu S\n2 2 2 6\ndirect\n0.259253 0.518505 0.250000 Rb\n0.740747 0.481495 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.463200 0.926399 0.750000 Cu\n0.536801 0.073601 0.250000 Cu\n0.378452 0.756905 0.556971 S\n0.621548 0.243095 0.443029 S\n0.621548 0.243095 0.056971 S\n0.057293 0.114588 0.750000 S\n0.942707 0.885412 0.250000 S\n0.378452 0.756905 0.943029 S\n",
"nsites": 12,
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"density": 5.5258150489218245,
"density_atomic": 0.04131784671750897,
"volume": 290.4313983747572,
"volume_molar": 14.575156351136858,
"formula_full": "Rb2 U2 Cu2 S6",
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},
{
"id": "jvasp-28814",
"created_at": "2022-09-04T14:37:54.374402Z",
"updated_at": "2022-09-04T14:37:54.374414Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386680 -0.000020 -0.000054\n-1.693358 2.932761 -0.000002\n-0.000564 -0.000369 34.752675\nTe Mo W Se\n2 2 2 6\ndirect\n0.333511 0.666874 0.721316 Te\n0.333440 0.666803 0.612467 Te\n0.333026 0.666306 0.090575 Mo\n0.666788 0.333558 0.278691 Mo\n0.333398 0.666670 0.466716 W\n0.666754 0.333402 0.666939 W\n0.333528 0.666989 0.326252 Se\n0.666187 0.332670 0.043065 Se\n0.666889 0.333691 0.418922 Se\n0.666417 0.333066 0.138159 Se\n0.666657 0.333163 0.514527 Se\n0.333404 0.666805 0.231120 Se\n",
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],
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"density": 6.198729257250915,
"density_atomic": 0.03476511358755371,
"volume": 345.17361693005176,
"volume_molar": 17.322367564925756,
"formula_full": "Te2 Mo2 W2 Se6",
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"spacegroup": 156
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{
"id": "jvasp-28597",
"created_at": "2022-09-04T14:37:54.035951Z",
"updated_at": "2022-09-04T14:37:54.035960Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223522 0.000000 -0.000002\n-1.611760 2.791654 -0.000037\n-0.000016 -0.000477 33.598497\nMo W Se S\n2 2 2 6\ndirect\n0.333313 0.666627 0.093240 Mo\n0.666685 0.333372 0.284564 Mo\n0.333312 0.666626 0.469299 W\n0.666685 0.333372 0.655813 W\n0.666635 0.333271 0.042373 Se\n0.666657 0.333316 0.144165 Se\n0.333360 0.666722 0.330874 S\n0.333358 0.666718 0.702359 S\n0.666637 0.333278 0.422731 S\n0.666653 0.333308 0.515874 S\n0.333343 0.666688 0.238230 S\n0.333345 0.666692 0.609228 S\n",
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{
"id": "jvasp-29076",
"created_at": "2022-09-04T14:37:34.239780Z",
"updated_at": "2022-09-04T14:37:34.239798Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.473716 0.000000 -0.000000\n-1.736857 3.008309 -0.000015\n-0.000000 -0.000203 38.896837\nTe Mo W S\n6 2 2 2\ndirect\n0.333362 0.666725 0.329521 Te\n0.333353 0.666708 0.704895 Te\n0.666644 0.333287 0.046689 Te\n0.666650 0.333298 0.141252 Te\n0.333355 0.666710 0.234532 Te\n0.333348 0.666698 0.609704 Te\n0.333318 0.666636 0.093826 Mo\n0.666686 0.333372 0.281845 Mo\n0.333312 0.666625 0.469636 W\n0.666686 0.333369 0.657510 W\n0.666642 0.333283 0.431454 S\n0.666649 0.333294 0.507885 S\n",
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"volume": 406.47237863718505,
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{
"id": "jvasp-122442",
"created_at": "2022-09-04T14:38:53.959359Z",
"updated_at": "2022-09-04T14:38:53.959386Z",
"structure_string": "K4 Ag4 Te4 S12\n1.0\n10.680776 0.000000 0.000000\n-0.000000 7.011611 2.045657\n-0.000000 0.008372 8.407767\nK Ag Te S\n4 4 4 12\ndirect\n0.247159 0.486637 0.879395 K\n0.752841 0.513363 0.120606 K\n0.747159 0.513363 0.620606 K\n0.252841 0.486637 0.379395 K\n0.253733 0.913952 0.518094 Ag\n0.746267 0.086048 0.481907 Ag\n0.753733 0.086048 0.981907 Ag\n0.246267 0.913952 0.018094 Ag\n0.010061 0.088775 0.726121 Te\n0.989939 0.911225 0.273880 Te\n0.510061 0.911225 0.773880 Te\n0.489939 0.088775 0.226121 Te\n0.952919 0.289251 0.900729 S\n0.049039 0.722077 0.546940 S\n0.950961 0.277922 0.453061 S\n0.549040 0.277922 0.953061 S\n0.450961 0.722078 0.046940 S\n0.734722 0.854442 0.787389 S\n0.265279 0.145557 0.212611 S\n0.234722 0.145557 0.712612 S\n0.765279 0.854442 0.287389 S\n0.452919 0.710748 0.599272 S\n0.547082 0.289251 0.400729 S\n0.047082 0.710749 0.099272 S\n",
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{
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"created_at": "2022-09-04T14:38:54.396991Z",
"updated_at": "2022-09-04T14:38:54.397018Z",
"structure_string": "Ba4 V4 Cl4 O12\n1.0\n5.304803 -0.000000 0.000000\n0.000000 7.388706 0.000000\n-0.000000 -0.000000 10.541513\nBa V Cl O\n4 4 4 12\ndirect\n0.750000 0.596578 0.304253 Ba\n0.250000 0.403422 0.695747 Ba\n0.250000 0.096578 0.195747 Ba\n0.750000 0.903423 0.804252 Ba\n0.250000 0.951226 0.543246 V\n0.250000 0.548775 0.043246 V\n0.750000 0.048775 0.456754 V\n0.750000 0.451226 0.956753 V\n0.250000 0.075231 0.896080 Cl\n0.750000 0.575232 0.603919 Cl\n0.750000 0.924769 0.103920 Cl\n0.250000 0.424769 0.396080 Cl\n0.250000 0.783741 0.646014 O\n0.991993 0.404149 0.093642 O\n0.491993 0.904149 0.406358 O\n0.508006 0.095852 0.593642 O\n0.008007 0.904149 0.406358 O\n0.750000 0.283741 0.853986 O\n0.250000 0.716259 0.146014 O\n0.491993 0.595852 0.906358 O\n0.508006 0.404149 0.093642 O\n0.991993 0.095852 0.593642 O\n0.750000 0.216259 0.353986 O\n0.008007 0.595852 0.906358 O\n",
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{
"id": "jvasp-120724",
"created_at": "2022-09-04T14:38:53.795992Z",
"updated_at": "2022-09-04T14:38:53.796017Z",
"structure_string": "Rb4 Cu4 Te4 S12\n1.0\n10.570131 0.000000 0.000000\n-0.000000 7.103955 2.022549\n-0.000000 0.003138 8.083214\nRb Cu Te S\n4 4 4 12\ndirect\n0.239847 0.474456 0.883383 Rb\n0.760153 0.525545 0.116617 Rb\n0.739847 0.525545 0.616616 Rb\n0.260153 0.474456 0.383383 Rb\n0.249507 0.914661 0.520336 Cu\n0.750493 0.085340 0.479663 Cu\n0.749507 0.085340 0.979663 Cu\n0.250493 0.914661 0.020336 Cu\n0.999171 0.063928 0.732935 Te\n0.000828 0.936073 0.267064 Te\n0.499171 0.936074 0.767064 Te\n0.500828 0.063927 0.232936 Te\n0.938116 0.263260 0.914804 S\n0.060201 0.738542 0.548604 S\n0.939799 0.261459 0.451395 S\n0.560201 0.261459 0.951395 S\n0.439799 0.738542 0.048605 S\n0.729921 0.892978 0.776180 S\n0.270079 0.107023 0.223819 S\n0.229921 0.107023 0.723819 S\n0.770079 0.892978 0.276181 S\n0.438116 0.736741 0.585195 S\n0.561884 0.263260 0.414805 S\n0.061884 0.736741 0.085195 S\n",
"nsites": 24,
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],
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}
]
}