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{
"id": "jvasp-57528",
"created_at": "2022-09-04T14:38:32.238525Z",
"updated_at": "2022-09-04T14:38:32.238550Z",
"structure_string": "Ba6 Cu4 Cl4 O8\n1.0\n6.033761 0.000000 0.000000\n0.000000 6.604266 -0.000000\n0.000000 0.000000 10.676687\nBa Cu Cl O\n6 4 4 8\ndirect\n0.500000 0.750000 0.449530 Ba\n0.000000 0.750000 0.211363 Ba\n0.000000 0.250000 0.788637 Ba\n0.500000 0.250000 0.550470 Ba\n0.500000 0.250000 0.200396 Ba\n0.500000 0.750000 0.799604 Ba\n0.000000 0.250000 0.331567 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.750000 0.668434 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.250000 0.085186 Cl\n0.500000 0.750000 0.115838 Cl\n0.000000 0.750000 0.914814 Cl\n0.500000 0.250000 0.884162 Cl\n0.776852 0.030432 0.360494 O\n0.223147 0.469568 0.360494 O\n0.223147 0.030432 0.360494 O\n0.776852 0.969569 0.639506 O\n0.223147 0.969569 0.639506 O\n0.776852 0.469568 0.360494 O\n0.223147 0.530432 0.639506 O\n0.776852 0.530432 0.639506 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.368412Z",
"structure_string": "Nb2 W2 Se8\n1.0\n1.529395 -3.045922 0.000000\n-0.000002 -0.000000 13.034038\n-5.281877 -2.652084 -0.000000\nNb W Se\n2 2 8\ndirect\n0.999946 0.250000 0.325457 Nb\n0.000052 0.750000 0.674541 Nb\n0.500051 0.750000 0.158378 W\n0.499946 0.250000 0.841625 W\n0.000052 0.623752 0.328334 Se\n0.499947 0.118592 0.162729 Se\n0.499947 0.381409 0.162729 Se\n0.000052 0.876249 0.328334 Se\n0.500051 0.618591 0.837271 Se\n0.999946 0.123752 0.671668 Se\n0.999946 0.376250 0.671667 Se\n0.500051 0.881408 0.837271 Se\n",
"nsites": 12,
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{
"id": "jvasp-31711",
"created_at": "2022-09-04T14:38:36.538016Z",
"updated_at": "2022-09-04T14:38:36.538040Z",
"structure_string": "Nb2 W2 Se8\n1.0\n1.874263 2.846813 0.000000\n-0.000001 0.000000 -13.032864\n-4.936387 3.249964 -0.000000\nNb W Se\n2 2 8\ndirect\n0.000083 0.750000 0.674529 Nb\n0.999916 0.250000 0.325475 Nb\n0.500081 0.750000 0.158362 W\n0.499916 0.250000 0.841632 W\n0.499916 0.381423 0.162741 Se\n0.500082 0.881425 0.837259 Se\n0.500082 0.618574 0.837259 Se\n0.499916 0.118576 0.162741 Se\n0.999915 0.376258 0.671684 Se\n0.000082 0.876257 0.328317 Se\n0.000082 0.623742 0.328317 Se\n0.999915 0.123741 0.671684 Se\n",
"nsites": 12,
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{
"id": "jvasp-30486",
"created_at": "2022-09-04T14:38:37.180474Z",
"updated_at": "2022-09-04T14:38:37.180505Z",
"structure_string": "Mg2 Zn2\n1.0\n3.121954 0.000000 0.000000\n0.000000 4.878179 0.000000\n0.000000 0.000000 4.659218\nMg Zn\n2 2\ndirect\n0.499997 0.535866 0.000000 Mg\n0.499997 0.130803 0.499998 Mg\n0.000000 0.022129 0.000000 Zn\n0.000000 0.644537 0.499998 Zn\n",
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{
"id": "jvasp-111242",
"created_at": "2022-09-04T14:38:49.106289Z",
"updated_at": "2022-09-04T14:38:49.106309Z",
"structure_string": "Li2 H4 I2 O2\n1.0\n4.344073 -0.000000 0.000000\n0.000000 5.566190 0.000000\n-0.000000 0.000000 6.320242\nLi H I O\n2 4 2 2\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.678416 0.345955 0.750000 H\n0.321583 0.345955 0.750000 H\n0.678416 0.654045 0.250000 H\n0.321583 0.654045 0.250000 H\n-0.000000 0.740769 0.750000 I\n-0.000000 0.259231 0.250000 I\n0.500000 0.234895 0.750000 O\n0.500000 0.765105 0.250000 O\n",
"nsites": 10,
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"I",
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"volume": 152.8230451170558,
"volume_molar": 9.203218890667406,
"formula_full": "Li2 H4 I2 O2",
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"formula_anonymous": "ABCD2",
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{
"id": "jvasp-117100",
"created_at": "2022-09-04T14:38:50.412391Z",
"updated_at": "2022-09-04T14:38:50.412420Z",
"structure_string": "Li4 Fe4 F20\n1.0\n4.899276 -0.000000 0.000000\n0.000000 7.371593 0.000000\n-0.000000 -0.000000 10.307715\nLi Fe F\n4 4 20\ndirect\n0.701041 0.250000 -0.000000 Li\n0.701041 0.250000 0.500000 Li\n0.298960 0.750000 -0.000000 Li\n0.298960 0.750000 0.500000 Li\n-0.000247 -0.000142 0.250000 Fe\n-0.000247 0.500142 0.750000 Fe\n0.000247 0.499857 0.250000 Fe\n0.000247 0.000142 0.750000 Fe\n0.843414 0.750182 0.750000 F\n0.761322 0.064219 0.627568 F\n0.761322 0.064219 0.872432 F\n0.760815 0.063983 0.372412 F\n0.761322 0.435781 0.372432 F\n0.760815 0.063983 0.127588 F\n0.843414 0.749817 0.250000 F\n0.761322 0.435781 0.127568 F\n0.156587 0.249817 0.250000 F\n0.238679 0.564219 0.627568 F\n0.238679 0.564219 0.872432 F\n0.238679 0.935781 0.372432 F\n0.760815 0.436017 0.627588 F\n0.238679 0.935781 0.127568 F\n0.239186 0.936017 0.872413 F\n0.239186 0.936017 0.627588 F\n0.239186 0.563983 0.372412 F\n0.239186 0.563983 0.127588 F\n0.156587 0.250183 0.750000 F\n0.760815 0.436017 0.872413 F\n",
"nsites": 28,
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"density": 2.8151395113411564,
"density_atomic": 0.07521463878424545,
"volume": 372.26795810744375,
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{
"id": "jvasp-97379",
"created_at": "2022-09-04T14:35:45.648813Z",
"updated_at": "2022-09-04T14:35:45.648832Z",
"structure_string": "K4 Ga4 Cl16\n1.0\n7.280057 0.197054 0.000000\n-0.285398 9.551631 0.000000\n0.000000 0.000000 9.693759\nK Ga Cl\n4 4 16\ndirect\n0.319417 0.250676 0.750778 K\n0.180583 0.249324 0.250778 K\n0.680583 0.749323 0.249222 K\n0.819418 0.750676 0.749222 K\n0.749976 0.183406 0.000791 Ga\n0.250024 0.816593 0.999209 Ga\n0.249976 0.683406 0.499209 Ga\n0.750025 0.316593 0.500791 Ga\n0.833027 0.053593 0.178505 Cl\n0.666973 0.446406 0.678505 Cl\n0.166973 0.946406 0.821495 Cl\n0.333027 0.553593 0.321495 Cl\n0.333921 0.946286 0.176991 Cl\n0.989019 0.181623 0.545315 Cl\n0.510981 0.318376 0.045315 Cl\n0.009748 0.681849 0.043595 Cl\n0.490251 0.818150 0.543595 Cl\n-0.009749 0.318151 -0.043595 Cl\n0.509749 0.181849 0.456405 Cl\n0.833921 0.446286 0.323009 Cl\n0.666079 0.053714 0.823009 Cl\n0.166079 0.553714 0.676991 Cl\n0.489019 0.681623 0.954685 Cl\n0.010981 0.818376 0.454685 Cl\n",
"nsites": 24,
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],
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{
"id": "jvasp-23439",
"created_at": "2022-09-04T14:35:46.429725Z",
"updated_at": "2022-09-04T14:35:46.429752Z",
"structure_string": "Te4 O12\n1.0\n5.202465 0.000000 0.000000\n0.000000 4.820473 0.000000\n0.000000 0.000000 8.485175\nTe O\n4 12\ndirect\n0.000000 0.000000 0.099427 Te\n0.000000 0.500000 0.414633 Te\n0.500000 0.000000 0.914633 Te\n0.500000 0.500000 0.599428 Te\n0.142836 0.250000 0.257030 O\n0.184880 0.282281 0.580868 O\n0.184880 0.217718 0.933192 O\n0.315120 0.717718 0.433192 O\n0.315120 0.782281 0.080868 O\n0.357165 0.749999 0.757030 O\n0.642836 0.250000 0.757030 O\n0.684881 0.217719 0.080868 O\n0.684880 0.282282 0.433192 O\n0.815121 0.782281 0.933192 O\n0.815121 0.717719 0.580868 O\n0.857165 0.750000 0.257030 O\n",
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"density": 5.481122684467703,
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"volume": 212.79412113940484,
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},
{
"id": "jvasp-98639",
"created_at": "2022-09-04T14:35:47.269117Z",
"updated_at": "2022-09-04T14:35:47.269144Z",
"structure_string": "Li8 B8 H16 O8 F32\n1.0\n5.044995 0.000000 0.000000\n0.000000 10.128727 0.000000\n0.000000 0.000000 13.125799\nLi B H O F\n8 8 16 8 32\ndirect\n0.041266 0.750000 0.000000 Li\n0.458734 0.750000 0.500000 Li\n0.958735 0.250000 0.000000 Li\n0.541266 0.250000 0.500000 Li\n0.250000 0.864505 0.250000 Li\n0.250000 0.635496 0.750000 Li\n0.750001 0.135495 0.750000 Li\n0.750001 0.364505 0.250000 Li\n0.023666 0.124893 0.375338 B\n0.023666 0.375107 0.624662 B\n0.476334 0.124893 0.124662 B\n0.476334 0.375107 0.875338 B\n0.976335 0.875107 0.624662 B\n0.976335 0.624893 0.375338 B\n0.523667 0.875107 0.875338 B\n0.523667 0.624893 0.124662 B\n0.530362 0.032817 0.600003 H\n0.530362 0.467183 0.399997 H\n0.969639 0.032817 0.899997 H\n0.969639 0.467183 0.100003 H\n0.469639 0.967183 0.399997 H\n0.469639 0.532818 0.600003 H\n0.030361 0.967183 0.100003 H\n0.030361 0.532818 0.899997 H\n0.818287 0.874125 0.147223 H\n0.318287 0.374125 0.352777 H\n0.181714 0.125875 0.852777 H\n0.181714 0.374125 0.147223 H\n0.681714 0.874125 0.352777 H\n0.681714 0.625875 0.647223 H\n0.818287 0.625875 0.852777 H\n0.318287 0.125875 0.647223 H\n0.997387 0.123480 0.876001 O\n0.502614 0.123480 0.623999 O\n0.502614 0.376520 0.376001 O\n0.997387 0.376520 0.123999 O\n0.497387 0.876520 0.376001 O\n0.497387 0.623480 0.623999 O\n0.002614 0.876520 0.123999 O\n0.002614 0.623480 0.876001 O\n0.772848 0.873838 0.926088 F\n0.727154 0.626162 0.426088 F\n0.727154 0.873838 0.573912 F\n0.227153 0.373838 0.926088 F\n0.227153 0.126162 0.073912 F\n0.272847 0.373838 0.573912 F\n0.505051 0.738766 0.186812 F\n0.772848 0.626162 0.073912 F\n0.505051 0.761234 0.813188 F\n0.994950 0.738766 0.313188 F\n0.994950 0.761234 0.686812 F\n0.494950 0.261234 0.813188 F\n0.494950 0.238766 0.186812 F\n0.272847 0.126162 0.426088 F\n0.006302 0.010159 0.314545 F\n0.006302 0.489841 0.685455 F\n0.493698 0.010159 0.185455 F\n0.493698 0.489841 0.814545 F\n0.993699 0.989841 0.685455 F\n0.993699 0.510159 0.314545 F\n0.506303 0.989841 0.814545 F\n0.506303 0.510159 0.185455 F\n0.817647 0.124712 0.447977 F\n0.817647 0.375288 0.552023 F\n0.682354 0.124712 0.052023 F\n0.682354 0.375288 0.947977 F\n0.182354 0.875288 0.552023 F\n0.182354 0.624712 0.447977 F\n0.317647 0.875288 0.947977 F\n0.317647 0.624712 0.052023 F\n0.005051 0.261234 0.686812 F\n0.005051 0.238766 0.313188 F\n",
"nsites": 72,
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"elements": [
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],
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"density_atomic": 0.10734730384274586,
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"formula_full": "Li8 B8 H16 O8 F32",
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{
"id": "jvasp-97366",
"created_at": "2022-09-04T14:35:53.025500Z",
"updated_at": "2022-09-04T14:35:53.025530Z",
"structure_string": "K4 Tl4 Br16\n1.0\n7.972900 -0.000000 0.000000\n0.000000 10.268482 0.000000\n0.000000 0.000000 10.444753\nK Tl Br\n4 4 16\ndirect\n0.177332 0.250000 0.750000 K\n0.322668 0.750000 0.750000 K\n0.822668 0.750000 0.250000 K\n0.677333 0.250000 0.250000 K\n0.750000 0.000000 0.825567 Tl\n0.750000 0.500000 0.674433 Tl\n0.250000 0.500000 0.325567 Tl\n0.250000 0.000000 0.174433 Tl\n0.639355 0.801551 0.961116 Br\n0.639355 0.698449 0.538884 Br\n0.860645 0.301551 0.538884 Br\n0.139355 0.698449 0.461116 Br\n0.989795 0.045944 0.325125 Br\n0.989795 0.454056 0.174874 Br\n0.510205 0.545944 0.174874 Br\n0.510205 0.954056 0.325125 Br\n0.010205 0.954056 0.674874 Br\n0.010205 0.545944 0.825125 Br\n0.489795 0.454056 0.825125 Br\n0.489795 0.045944 0.674874 Br\n0.360645 0.301551 0.461116 Br\n0.360645 0.198449 0.038884 Br\n0.139355 0.801551 0.038884 Br\n0.860645 0.198449 0.961116 Br\n",
"nsites": 24,
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"elements": [
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{
"id": "jvasp-96782",
"created_at": "2022-09-04T14:35:58.348785Z",
"updated_at": "2022-09-04T14:35:58.348803Z",
"structure_string": "Al4 Ga4 Cl16\n1.0\n7.148255 0.187942 0.000000\n-0.269104 9.413469 0.000000\n0.000000 0.000000 9.492050\nAl Ga Cl\n4 4 16\ndirect\n0.250083 0.682970 0.499777 Al\n0.249918 0.817030 0.999777 Al\n0.749918 0.317030 0.500223 Al\n0.750083 0.182970 0.000223 Al\n0.823792 0.750182 0.749878 Ga\n0.676210 0.749818 0.249878 Ga\n0.176209 0.249818 0.250122 Ga\n0.323791 0.250182 0.750122 Ga\n0.669003 0.053301 0.822175 Cl\n0.830998 0.446699 0.322175 Cl\n0.509029 0.184419 0.456331 Cl\n-0.009029 0.315581 -0.043669 Cl\n0.490972 0.815581 0.543669 Cl\n0.009029 0.684419 0.043669 Cl\n0.830691 0.053485 0.178390 Cl\n0.010020 0.815582 0.455900 Cl\n0.169310 0.946515 0.821610 Cl\n0.330691 0.553486 0.321610 Cl\n0.169003 0.553301 0.677825 Cl\n0.489981 0.684418 0.955900 Cl\n0.989981 0.184418 0.544100 Cl\n0.510020 0.315582 0.044100 Cl\n0.669310 0.446514 0.678390 Cl\n0.330998 0.946699 0.177825 Cl\n",
"nsites": 24,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:35:58.650556Z",
"updated_at": "2022-09-04T14:35:58.650588Z",
"structure_string": "Li8 Fe4 O12\n1.0\n0.000000 4.818520 -0.000691\n8.230157 0.000000 0.000000\n0.000000 -0.000596 -4.822902\nLi Fe O\n8 4 12\ndirect\n0.500000 0.581207 -0.000000 Li\n0.500000 0.246671 0.500000 Li\n0.500000 0.267431 -0.000000 Li\n0.500000 0.932896 0.500000 Li\n-0.000000 0.081204 0.500000 Li\n0.000000 0.432896 0.000000 Li\n-0.000000 0.767430 0.500000 Li\n0.000000 0.746673 0.000000 Li\n-0.000000 0.415509 0.500000 Fe\n0.000000 0.098592 0.000000 Fe\n0.500000 0.915511 -0.000000 Fe\n0.500000 0.598594 0.500000 Fe\n0.175070 0.932260 0.215390 O\n0.851926 0.257052 0.750001 O\n0.824929 0.932260 0.784609 O\n0.824925 0.581843 0.715391 O\n0.675071 0.081843 0.215390 O\n0.675074 0.432260 0.284608 O\n0.648074 0.757051 0.249999 O\n0.351926 0.757051 0.750001 O\n0.324925 0.432260 0.715391 O\n0.324929 0.081843 0.784609 O\n0.175074 0.581843 0.284608 O\n0.148074 0.257052 0.249999 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.088352132855048,
"density_atomic": 0.12548187828438273,
"volume": 191.26267735336413,
"volume_molar": 4.799211521485096,
"formula_full": "Li8 Fe4 O12",
"formula_reduced": "Li2FeO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.918159333333333,
"spacegroup": 52
}
]
}