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{
"id": "jvasp-13401",
"created_at": "2022-09-04T14:37:08.017234Z",
"updated_at": "2022-09-04T14:37:08.017266Z",
"structure_string": "Si4 H12 I4\n1.0\n0.000000 4.512955 -0.072487\n8.337932 0.000000 0.000000\n0.000000 -2.393692 -10.212006\nSi H I\n4 12 4\ndirect\n0.558714 0.928701 0.290733 Si\n0.441287 0.428701 0.209268 Si\n0.441288 0.071299 0.709268 Si\n0.558714 0.571299 0.790733 Si\n0.778773 0.013758 0.227032 H\n0.221228 0.513758 0.272969 H\n0.221228 0.986242 0.772969 H\n0.778774 0.486242 0.727032 H\n0.411962 0.462136 0.871246 H\n0.588040 0.962136 0.628755 H\n0.588040 0.537864 0.128755 H\n0.411962 0.037864 0.371245 H\n0.333746 0.667311 0.696773 H\n0.666257 0.167311 0.803228 H\n0.666256 0.332689 0.303228 H\n0.333745 0.832689 0.196772 H\n0.863816 0.730459 0.443291 I\n0.136185 0.230459 0.056710 I\n0.136186 0.269540 0.556710 I\n0.863816 0.769540 0.943291 I\n",
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{
"id": "jvasp-28820",
"created_at": "2022-09-04T14:38:01.814592Z",
"updated_at": "2022-09-04T14:38:01.814620Z",
"structure_string": "Te4 W4 Se4\n1.0\n3.444107 -0.000048 0.000027\n-1.722094 2.982692 -0.000063\n0.000290 -0.000623 37.546292\nTe W Se\n4 4 4\ndirect\n0.333335 0.666681 0.328573 Te\n0.666667 0.333319 0.422885 Te\n0.666664 0.333341 0.522411 Te\n0.333338 0.666658 0.229047 Te\n0.333320 0.666639 0.095391 W\n0.333326 0.666662 0.472657 W\n0.666676 0.333337 0.278801 W\n0.666682 0.333360 0.656067 W\n0.333347 0.666722 0.699748 Se\n0.666654 0.333277 0.051710 Se\n0.666664 0.333334 0.139143 Se\n0.333337 0.666665 0.612315 Se\n",
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"volume": 385.69908043601924,
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{
"id": "jvasp-98421",
"created_at": "2022-09-04T14:36:03.003050Z",
"updated_at": "2022-09-04T14:36:03.003074Z",
"structure_string": "Ti12 Zn12 C4\n1.0\n5.777390 5.777512 0.000023\n0.000045 5.777490 5.777506\n5.777377 0.000036 5.777515\nTi Zn C\n12 12 4\ndirect\n0.567109 0.932892 0.932891 Ti\n0.317150 0.682850 0.317149 Ti\n0.317112 0.317109 0.682888 Ti\n0.317118 0.682882 0.682882 Ti\n0.682891 0.682889 0.317108 Ti\n0.682880 0.317120 0.317119 Ti\n0.682852 0.317148 0.682850 Ti\n0.932876 0.932875 0.567122 Ti\n0.932891 0.567109 0.567110 Ti\n0.567147 0.932856 0.567141 Ti\n0.567129 0.567122 0.932874 Ti\n0.932859 0.567139 0.932857 Ti\n0.914452 0.914464 0.914451 Zn\n0.124995 0.124998 0.125003 Zn\n0.125004 0.624998 0.125002 Zn\n0.125000 0.125001 0.624997 Zn\n0.625001 0.125004 0.125001 Zn\n0.914451 0.256638 0.914446 Zn\n0.335535 0.335550 0.993366 Zn\n0.256639 0.914448 0.914463 Zn\n0.335554 0.335538 0.335552 Zn\n0.335548 0.993365 0.335552 Zn\n0.993359 0.335551 0.335537 Zn\n0.914464 0.914444 0.256642 Zn\n0.624995 0.125001 0.625002 C\n0.125000 0.624994 0.625003 C\n0.625002 0.625002 0.125003 C\n0.625006 0.625003 0.624995 C\n",
"nsites": 28,
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"elements": [
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"C"
],
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"density_atomic": 0.07259721743899561,
"volume": 385.68971356965255,
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"formula_full": "Ti12 Zn12 C4",
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{
"id": "jvasp-58885",
"created_at": "2022-09-04T14:37:02.502467Z",
"updated_at": "2022-09-04T14:37:02.502488Z",
"structure_string": "Si4 H12 I4\n1.0\n0.000000 4.512711 -0.072827\n8.335815 0.000000 0.000000\n0.000000 -2.392822 -10.213925\nSi H I\n4 12 4\ndirect\n0.558681 0.928522 0.290823 Si\n0.441319 0.428521 0.209177 Si\n0.441319 0.071479 0.709177 Si\n0.558681 0.571479 0.790823 Si\n0.778817 0.013691 0.227206 H\n0.221183 0.513691 0.272794 H\n0.221183 0.986310 0.772794 H\n0.778817 0.486310 0.727206 H\n0.411730 0.462391 0.871333 H\n0.588270 0.962391 0.628667 H\n0.588270 0.537609 0.128667 H\n0.411730 0.037609 0.371333 H\n0.333830 0.667523 0.696857 H\n0.666171 0.167523 0.803143 H\n0.666171 0.332477 0.303143 H\n0.333829 0.832477 0.196857 H\n0.863748 0.730207 0.443318 I\n0.136252 0.230206 0.056682 I\n0.136252 0.269794 0.556682 I\n0.863748 0.769794 0.943318 I\n",
"nsites": 20,
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"elements": [
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"volume": 385.67109989779414,
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"spacegroup": 14
},
{
"id": "jvasp-85785",
"created_at": "2022-09-04T14:35:45.949475Z",
"updated_at": "2022-09-04T14:35:45.949499Z",
"structure_string": "K2 H4 I6 O2\n1.0\n4.110159 0.000000 -2.014820\n0.000000 9.992311 0.000000\n-0.014324 0.000000 9.396564\nK H I O\n2 4 6 2\ndirect\n0.023964 0.239149 0.616382 K\n0.023964 0.760851 0.116382 K\n0.738406 0.194063 0.874451 H\n0.738405 0.805937 0.374451 H\n0.707679 0.348730 0.846678 H\n0.707679 0.651270 0.346678 H\n0.342777 0.536402 0.909903 I\n0.342777 0.463598 0.409904 I\n0.376453 0.754507 0.699679 I\n0.376452 0.245493 0.199679 I\n0.394099 0.974621 0.489801 I\n0.394099 0.025379 0.989801 I\n0.689827 0.262819 0.792304 O\n0.689826 0.737181 0.292304 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 3.770618857189057,
"density_atomic": 0.03630438192653444,
"volume": 385.6283802966376,
"volume_molar": 16.587917051408297,
"formula_full": "K2 H4 I6 O2",
"formula_reduced": "KH2I3O",
"formula_anonymous": "ABC2D3",
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"spacegroup": 7
},
{
"id": "jvasp-112787",
"created_at": "2022-09-04T14:38:44.201816Z",
"updated_at": "2022-09-04T14:38:44.201843Z",
"structure_string": "Ba4 Mn2 Ni2 Cl2 F14\n1.0\n5.862556 0.000000 0.000000\n-0.000000 7.358345 2.152924\n-0.000000 0.012015 8.940619\nBa Mn Ni Cl F\n4 2 2 2 14\ndirect\n0.250000 0.700565 0.070756 Ba\n0.750000 0.299436 0.929243 Ba\n0.750000 0.328405 0.410086 Ba\n0.250000 0.671596 0.589914 Ba\n0.250000 0.170187 0.732837 Mn\n0.750000 0.829815 0.267162 Mn\n0.750000 0.810133 0.826485 Ni\n0.250000 0.189868 0.173515 Ni\n0.250000 0.121695 0.459422 Cl\n0.750000 0.878306 0.540577 Cl\n0.998416 0.362754 0.653191 F\n0.501584 0.362754 0.653191 F\n0.750000 0.746975 0.065807 F\n-0.000917 0.010594 0.170500 F\n0.498416 0.637247 0.346808 F\n0.500917 0.010594 0.170500 F\n0.499083 0.989408 0.829499 F\n0.000917 0.989408 0.829499 F\n0.994278 0.622051 0.842189 F\n0.494277 0.377950 0.157811 F\n0.250000 0.253026 0.934192 F\n0.001584 0.637247 0.346808 F\n0.505723 0.622051 0.842189 F\n0.005723 0.377950 0.157811 F\n",
"nsites": 24,
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"elements": [
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"Cl",
"F"
],
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"density": 4.795762221661053,
"density_atomic": 0.06225113843305982,
"volume": 385.53511797712406,
"volume_molar": 9.673944784922698,
"formula_full": "Ba4 Mn2 Ni2 Cl2 F14",
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"spacegroup": 11
},
{
"id": "jvasp-11811",
"created_at": "2022-09-04T14:37:37.875556Z",
"updated_at": "2022-09-04T14:37:37.875585Z",
"structure_string": "Ba4 Mn4 Sb4 O2\n1.0\n2.363380 -4.093494 -0.000000\n2.363380 4.093494 0.000000\n0.000000 -0.000000 19.923642\nBa Mn Sb O\n4 4 4 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.149354 Mn\n0.666667 0.333333 0.350646 Mn\n0.333333 0.666667 0.850646 Mn\n0.333333 0.666667 0.649354 Mn\n0.666667 0.333333 0.614038 Sb\n0.666667 0.333333 0.885962 Sb\n0.333333 0.666667 0.385962 Sb\n0.333333 0.666667 0.114038 Sb\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.548452782021036,
"density_atomic": 0.03631630011160152,
"volume": 385.50182581863817,
"volume_molar": 16.582473273691722,
"formula_full": "Ba4 Mn4 Sb4 O2",
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"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-40367",
"created_at": "2022-09-04T14:37:44.955610Z",
"updated_at": "2022-09-04T14:37:44.955639Z",
"structure_string": "K4 P2 Pd1 S8\n1.0\n6.338644 0.003006 -0.000162\n0.645506 6.834620 -0.048477\n1.199241 0.185735 8.897435\nK P Pd S\n4 2 1 8\ndirect\n0.294953 0.336582 0.141494 K\n0.751726 0.213116 0.469489 K\n0.248274 0.786885 0.530512 K\n0.705046 0.663419 0.858506 K\n0.825699 0.727062 0.263269 P\n0.174300 0.272940 0.736732 P\n0.000000 0.000000 0.000000 Pd\n0.669367 0.957845 0.149607 S\n0.780004 0.466315 0.178688 S\n0.137310 0.806694 0.193226 S\n0.754802 0.736854 0.490739 S\n0.245197 0.263147 0.509262 S\n0.862689 0.193307 0.806774 S\n0.219996 0.533686 0.821312 S\n0.330632 0.042157 0.850394 S\n",
"nsites": 15,
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"volume": 385.4976051802049,
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{
"id": "jvasp-109452",
"created_at": "2022-09-04T14:38:16.358519Z",
"updated_at": "2022-09-04T14:38:16.358541Z",
"structure_string": "K2 Ga1 Au1 I6\n1.0\n7.074707 -0.000000 4.084584\n2.358236 6.670097 4.084584\n-0.000000 -0.000000 8.169168\nK Ga Au I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Au\n0.751126 0.248875 0.248874 I\n0.248875 0.248875 0.751125 I\n0.248875 0.751126 0.751125 I\n0.248875 0.751126 0.248874 I\n0.751126 0.248875 0.751125 I\n0.751126 0.751126 0.248873 I\n",
"nsites": 10,
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"formula_full": "K2 Ga1 Au1 I6",
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"spacegroup": 225
},
{
"id": "jvasp-97900",
"created_at": "2022-09-04T14:35:57.936745Z",
"updated_at": "2022-09-04T14:35:57.936755Z",
"structure_string": "Ba4 U4 O14\n1.0\n7.111410 0.002247 -3.958554\n-4.680862 6.655809 -0.178988\n0.004887 -0.002247 8.138936\nBa U O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 -0.000000 0.500000 U\n0.500000 0.000000 0.500001 U\n0.636746 0.585228 0.813766 O\n0.715319 0.093767 0.809086 O\n0.159267 0.250000 0.409267 O\n0.771463 0.822981 0.186235 O\n0.363255 0.414772 0.186235 O\n0.715319 0.406234 0.121553 O\n0.284681 0.906233 0.190914 O\n0.771463 0.085228 0.448483 O\n0.228538 0.914772 0.551518 O\n0.228538 0.177019 0.813766 O\n0.636746 0.322981 0.551518 O\n0.840734 0.750000 0.590734 O\n0.363255 0.677020 0.448483 O\n0.284681 0.593767 0.878448 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.4340772163731295,
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"volume": 385.40350452867955,
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"formula_full": "Ba4 U4 O14",
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"spacegroup": 74
},
{
"id": "jvasp-113060",
"created_at": "2022-09-04T14:38:46.403517Z",
"updated_at": "2022-09-04T14:38:46.403541Z",
"structure_string": "Sn3 Sb1 Se2 I5\n1.0\n7.333296 0.007292 1.124252\n6.070802 4.113715 1.124252\n0.111523 0.034287 12.812195\nSn Sb Se I\n3 1 2 5\ndirect\n0.624431 0.624429 0.477093 Sn\n0.369694 0.369693 0.532041 Sn\n0.639597 0.639596 0.829573 Sn\n0.361574 0.361573 0.186507 Sb\n0.752871 0.752869 0.615928 Se\n0.245955 0.245954 0.381224 Se\n0.720156 0.720154 0.138917 I\n0.289042 0.289043 0.858403 I\n0.972780 0.972777 0.309479 I\n0.025637 0.025638 0.667520 I\n0.998269 0.998266 0.003312 I\n",
"nsites": 11,
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"elements": [
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],
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"density": 5.4737110175567745,
"density_atomic": 0.028543557174269645,
"volume": 385.37593379972486,
"volume_molar": 21.098073807803498,
"formula_full": "Sn3 Sb1 Se2 I5",
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{
"id": "jvasp-29946",
"created_at": "2022-09-04T14:38:13.946194Z",
"updated_at": "2022-09-04T14:38:13.946223Z",
"structure_string": "Pb3 I6\n1.0\n4.846493 0.171701 20.755236\n2.536486 4.133307 20.755236\n0.294463 0.171701 21.311537\nPb I\n3 6\ndirect\n0.000000 0.000000 0.000000 Pb\n0.555463 0.555464 0.555464 Pb\n0.444536 0.444537 0.444537 Pb\n0.081334 0.081334 0.081334 I\n0.303451 0.303452 0.303452 I\n0.807757 0.807758 0.807758 I\n0.192242 0.192242 0.192242 I\n0.918665 0.918667 0.918667 I\n0.696548 0.696549 0.696549 I\n",
"nsites": 9,
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"elements": [
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],
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"volume": 385.18798899576285,
"volume_molar": 25.773958764375717,
"formula_full": "Pb3 I6",
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}
]
}