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{
"id": "jvasp-103910",
"created_at": "2022-09-04T14:36:33.431049Z",
"updated_at": "2022-09-04T14:36:33.431076Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.607267 -0.225306 -1.100287\n-1.919357 4.137696 -0.078208\n-0.381842 0.172862 8.069545\nZn H C O\n1 6 5 4\ndirect\n0.108885 0.444704 0.244551 Zn\n0.607601 0.845693 0.601621 H\n0.609489 0.170758 0.719807 H\n0.068374 0.450568 0.638371 H\n0.261717 0.362930 0.930628 H\n0.062725 0.761585 0.761375 H\n0.629001 0.572669 0.868300 H\n0.252380 -0.000989 0.468627 C\n0.449216 0.937015 0.635952 C\n0.227469 0.677684 0.728337 C\n0.424447 0.597140 0.893935 C\n0.568719 0.865827 0.043459 C\n0.017486 0.758760 0.359025 O\n0.331705 0.301188 0.446831 O\n0.822517 0.133955 0.037476 O\n0.440976 0.834566 0.165332 O\n",
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{
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"updated_at": "2022-09-04T14:36:22.517465Z",
"structure_string": "Li2 Co4 O4 F6\n1.0\n3.640392 0.000000 0.000000\n-1.820196 4.789608 0.000000\n-0.000000 0.000000 10.264304\nLi Co O F\n2 4 4 6\ndirect\n0.170087 0.340174 0.250000 Li\n0.829912 0.659826 0.750000 Li\n0.151978 0.303957 0.556704 Co\n0.151978 0.303957 0.943295 Co\n0.848021 0.696044 0.056705 Co\n0.848021 0.696044 0.443295 Co\n0.316548 0.633098 0.458685 O\n0.316548 0.633098 0.041315 O\n0.683451 0.366903 0.958685 O\n0.683451 0.366903 0.541314 O\n0.035272 0.070544 0.119781 F\n0.035272 0.070544 0.380219 F\n0.241208 0.482418 0.750000 F\n0.758791 0.517583 0.250000 F\n0.964727 0.929456 0.619781 F\n0.964727 0.929456 0.880218 F\n",
"nsites": 16,
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"density_atomic": 0.08940099547578784,
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"formula_full": "Li2 Co4 O4 F6",
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"spacegroup": 63
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{
"id": "jvasp-85305",
"created_at": "2022-09-04T14:36:08.151289Z",
"updated_at": "2022-09-04T14:36:08.151315Z",
"structure_string": "Ti2 Ge2 Te12\n1.0\n3.917926 0.000098 0.449260\n1.839605 7.085584 1.261603\n-0.022454 0.012332 17.501463\nTi Ge Te\n2 2 12\ndirect\n0.736587 0.785999 0.740782 Ti\n0.263416 0.214001 0.259218 Ti\n0.280187 0.033483 0.406368 Ge\n0.719816 0.966517 0.593632 Ge\n0.914143 0.917063 0.254655 Te\n0.155326 0.706910 0.982446 Te\n0.411077 0.061856 0.115991 Te\n0.627132 0.400465 0.345373 Te\n0.085861 0.082936 0.745345 Te\n0.588927 0.938144 0.884009 Te\n0.844678 0.293090 0.017554 Te\n0.122537 0.218415 0.536437 Te\n0.877467 0.781584 0.463563 Te\n0.317899 0.543316 0.820801 Te\n0.682104 0.456683 0.179199 Te\n0.372872 0.599534 0.654627 Te\n",
"nsites": 16,
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"elements": [
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"Ge",
"Te"
],
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"density_atomic": 0.03293047962678534,
"volume": 485.87206081826247,
"volume_molar": 18.287437134992857,
"formula_full": "Ti2 Ge2 Te12",
"formula_reduced": "TiGeTe6",
"formula_anonymous": "ABC6",
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"spacegroup": 12
},
{
"id": "jvasp-86857",
"created_at": "2022-09-04T14:36:17.157573Z",
"updated_at": "2022-09-04T14:36:17.157595Z",
"structure_string": "Bi8 Pd8\n1.0\n5.746006 0.027554 0.000000\n-1.049671 5.649384 -0.000000\n-0.000000 -0.000000 10.837805\nBi Pd\n8 8\ndirect\n0.849429 0.394548 0.279323 Bi\n0.122359 0.122359 0.993466 Bi\n0.394549 0.849427 0.279323 Bi\n0.605452 0.150571 0.779323 Bi\n0.365491 0.365491 0.497519 Bi\n0.634509 0.634508 0.997519 Bi\n0.150572 0.605451 0.779323 Bi\n0.877642 0.877640 0.493466 Bi\n0.087325 0.087325 0.722304 Pd\n0.327652 0.327651 0.228793 Pd\n0.623676 0.132698 0.055636 Pd\n0.672349 0.672347 0.728793 Pd\n0.867302 0.376323 0.555636 Pd\n0.376325 0.867301 0.555636 Pd\n0.132698 0.623675 0.055636 Pd\n0.912676 0.912674 0.222304 Pd\n",
"nsites": 16,
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"elements": [
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"density": 11.89887885656569,
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"volume": 352.1237199804079,
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"formula_full": "Bi8 Pd8",
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{
"id": "jvasp-95767",
"created_at": "2022-09-04T14:36:08.068693Z",
"updated_at": "2022-09-04T14:36:08.068723Z",
"structure_string": "Eu4 F12\n1.0\n4.395155 -0.000000 0.000000\n-0.000000 6.592861 0.000000\n0.000000 0.000000 7.002029\nEu F\n4 12\ndirect\n0.934575 0.631280 0.750000 Eu\n0.434575 0.868720 0.250000 Eu\n0.565424 0.131280 0.750000 Eu\n0.065424 0.368720 0.250000 Eu\n0.388918 0.165580 0.436122 F\n0.888918 0.334420 0.563878 F\n0.111081 0.665580 0.063878 F\n0.611080 0.834420 0.936122 F\n0.578820 0.519553 0.250000 F\n0.078820 0.980447 0.750000 F\n0.921178 0.019553 0.250000 F\n0.421179 0.480447 0.750000 F\n0.388918 0.165580 0.063878 F\n0.888918 0.334420 0.936122 F\n0.111081 0.665580 0.436122 F\n0.611080 0.834420 0.563878 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density_atomic": 0.07885840024397728,
"volume": 202.8953155338956,
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"formula_full": "Eu4 F12",
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"formula_anonymous": "AB3",
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"spacegroup": 62
},
{
"id": "jvasp-86025",
"created_at": "2022-09-04T14:36:06.348479Z",
"updated_at": "2022-09-04T14:36:06.348489Z",
"structure_string": "Mn2 V2 Bi2 O10\n1.0\n5.071000 0.015877 -1.672564\n-1.520114 6.324857 -2.366398\n-0.048005 -0.004578 6.978113\nMn V Bi O\n2 2 2 10\ndirect\n0.324533 0.361696 0.224934 Mn\n0.675469 0.638305 0.775066 Mn\n0.654902 0.182090 0.885174 V\n0.345100 0.817911 0.114827 V\n0.089230 0.758414 0.524609 Bi\n0.910772 0.241587 0.475391 Bi\n0.228614 0.649589 0.224760 O\n0.429389 0.086113 0.293951 O\n0.632609 0.757791 0.073511 O\n0.570613 0.913888 0.706050 O\n0.727925 0.500445 0.444635 O\n0.771388 0.350412 0.775240 O\n0.915694 0.217065 0.132953 O\n0.084309 0.782936 0.867047 O\n0.367393 0.242210 0.926489 O\n0.272077 0.499556 0.555365 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"V",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-V",
"density": 5.869776561706224,
"density_atomic": 0.07161808071337719,
"volume": 223.40727146868986,
"volume_molar": 8.408687722449889,
"formula_full": "Mn2 V2 Bi2 O10",
"formula_reduced": "MnVBiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.890727905172414,
"spacegroup": 2
},
{
"id": "jvasp-95380",
"created_at": "2022-09-04T14:36:20.026290Z",
"updated_at": "2022-09-04T14:36:20.026325Z",
"structure_string": "K1 Tb3 F12\n1.0\n6.331063 0.097286 -2.216407\n-3.158789 5.487612 -2.216404\n-0.055258 -0.097287 6.707590\nTb K F\n3 1 12\ndirect\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.249999 0.750000 0.500000 Tb\n0.000000 0.000000 0.000000 K\n0.398038 0.553600 0.299359 F\n0.553600 0.254240 0.155562 F\n0.098679 0.398037 0.844438 F\n0.254240 0.098679 0.700641 F\n0.044103 0.342880 0.386984 F\n0.342880 0.955896 0.298777 F\n0.657119 0.044103 0.701223 F\n0.955896 0.657120 0.613016 F\n0.745759 0.901321 0.299359 F\n0.901320 0.601962 0.155562 F\n0.446400 0.745760 0.844438 F\n0.601961 0.446400 0.700641 F\n",
"nsites": 16,
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],
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"density_atomic": 0.06884897104753267,
"volume": 232.39272506997605,
"volume_molar": 8.746885637321103,
"formula_full": "K1 Tb3 F12",
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"formula_anonymous": "AB3C12",
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"spacegroup": 87
},
{
"id": "jvasp-60706",
"created_at": "2022-09-04T14:36:21.801213Z",
"updated_at": "2022-09-04T14:36:21.801234Z",
"structure_string": "Cu4 Hg4 Se4 Br4\n1.0\n4.328943 0.000000 0.000000\n0.000000 9.806193 0.000000\n0.000000 -0.000000 10.036397\nCu Hg Se Br\n4 4 4 4\ndirect\n0.000000 0.216396 0.107811 Cu\n0.000000 0.216396 0.392189 Cu\n0.000000 0.783603 0.607811 Cu\n0.000000 0.783603 0.892189 Cu\n0.500000 0.784143 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.215857 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.759412 0.503833 Se\n0.500000 0.240587 0.496167 Se\n0.500000 0.759412 -0.003833 Se\n0.500000 0.240587 0.003833 Se\n0.000000 0.987624 0.750000 Br\n0.000000 0.012375 0.250000 Br\n0.000000 0.553478 0.750000 Br\n0.000000 0.446522 0.250000 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
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],
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"density": 6.594613089476127,
"density_atomic": 0.03755431517379472,
"volume": 426.0495744884399,
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"formula_full": "Cu4 Hg4 Se4 Br4",
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"spacegroup": 51
},
{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
"nsites": 16,
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],
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"formula_full": "Rb2 Cd2 H4 I6 O2",
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{
"id": "jvasp-98527",
"created_at": "2022-09-04T14:36:22.118111Z",
"updated_at": "2022-09-04T14:36:22.118136Z",
"structure_string": "C4 S4 Cl8\n1.0\n5.920358 0.000000 0.000000\n0.000000 6.290294 -0.956849\n0.000000 -0.007342 9.236641\nC S Cl\n4 4 8\ndirect\n0.413824 0.670629 0.549963 C\n0.586176 0.329370 0.450037 C\n0.913824 0.329371 0.950037 C\n0.086176 0.670629 0.049963 C\n0.566397 0.582560 0.379171 S\n0.433603 0.417440 0.620829 S\n0.933603 0.582560 0.879171 S\n0.066397 0.417440 0.120829 S\n0.947971 0.884423 0.166595 Cl\n0.630010 0.247125 0.978297 Cl\n0.052029 0.115576 0.833405 Cl\n0.130010 0.752874 0.521703 Cl\n0.447971 0.115576 0.333405 Cl\n0.869991 0.247125 0.478297 Cl\n0.369990 0.752874 0.021703 Cl\n0.552029 0.884424 0.666595 Cl\n",
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],
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"volume": 343.93823839050356,
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"formula_full": "C4 S4 Cl8",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-62082",
"created_at": "2022-09-04T14:36:08.014093Z",
"updated_at": "2022-09-04T14:36:08.014105Z",
"structure_string": "Ca10 Au6\n1.0\n-3.908568 3.908568 7.174129\n3.908568 -3.908568 7.174129\n3.908568 3.908568 -7.174129\nCa Au\n10 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.023440 0.523440 0.836013 Ca\n0.687427 0.187426 0.163988 Ca\n0.187426 0.023440 0.500000 Ca\n0.523440 0.687427 0.500000 Ca\n0.476561 0.312574 0.500000 Ca\n0.812574 0.976561 0.500000 Ca\n0.312574 0.812574 0.836013 Ca\n0.976561 0.476560 0.163988 Ca\n0.750000 0.750000 0.000000 Au\n0.250000 0.250000 0.000000 Au\n0.368009 0.868010 0.236020 Au\n0.631991 0.131991 0.763981 Au\n0.131991 0.368010 0.500000 Au\n0.868010 0.631991 0.500000 Au\n",
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"elements": [
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],
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"density": 5.994460359126338,
"density_atomic": 0.036496856972637624,
"volume": 438.39391463203253,
"volume_molar": 16.50043663900952,
"formula_full": "Ca10 Au6",
"formula_reduced": "Ca5Au3",
"formula_anonymous": "A3B5",
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},
{
"id": "jvasp-86452",
"created_at": "2022-09-04T14:36:21.816018Z",
"updated_at": "2022-09-04T14:36:21.816043Z",
"structure_string": "Cu4 S2 O10\n1.0\n5.380156 0.025476 -1.789304\n-2.544413 4.965547 -1.008787\n-0.007170 -0.012812 7.257181\nCu S O\n4 2 10\ndirect\n0.143920 0.078652 0.222572 Cu\n0.856082 0.921350 0.777429 Cu\n0.500001 0.000000 0.000000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.722067 0.591430 0.313495 S\n0.277935 0.408572 0.686506 S\n0.420288 0.711908 0.749094 O\n0.962815 0.671196 0.250908 O\n0.579714 0.288094 0.250907 O\n0.037187 0.328806 0.749093 O\n0.868546 0.148879 0.017423 O\n0.131456 0.851123 0.982578 O\n0.472891 0.309949 0.782839 O\n0.527111 0.690053 0.217162 O\n0.844554 0.695548 0.540100 O\n0.155448 0.304454 0.459901 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.090743262250636,
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"volume": 194.15765521064122,
"volume_molar": 7.307779558187681,
"formula_full": "Cu4 S2 O10",
"formula_reduced": "Cu2SO5",
"formula_anonymous": "AB2C5",
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"spacegroup": 12
}
]
}