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{
"id": "jvasp-52876",
"created_at": "2022-09-04T14:36:47.554239Z",
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"structure_string": "Na2 H6 Se4 O12\n1.0\n0.000000 4.511503 0.034681\n5.980315 0.000000 0.000000\n0.000000 -3.868929 -10.373610\nNa H Se O\n2 6 4 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n-0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.790065 0.554348 0.686561 H\n0.790065 0.945653 0.186561 H\n0.209934 0.445653 0.313439 H\n0.209934 0.054347 0.813439 H\n0.311085 0.887571 0.343074 Se\n0.311085 0.612430 0.843074 Se\n0.688914 0.112430 0.656927 Se\n0.688914 0.387571 0.156926 Se\n0.964123 0.826714 0.199080 O\n0.849941 0.361425 0.035135 O\n0.849941 0.138576 0.535135 O\n0.150058 0.638576 0.964865 O\n0.150058 0.861425 0.464865 O\n0.525290 0.131120 0.145891 O\n0.525289 0.368880 0.645892 O\n0.474710 0.868881 0.854109 O\n0.474710 0.631120 0.354109 O\n0.035877 0.173286 0.800920 O\n0.035877 0.326714 0.300920 O\n0.964122 0.673287 0.699080 O\n",
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{
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{
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"structure_string": "Mg6 Co4 O14\n1.0\n5.176403 -0.000000 0.000000\n0.000000 4.768656 -1.286268\n0.000000 -0.110294 9.073790\nMg Co O\n6 4 14\ndirect\n0.674114 0.773091 -0.000000 Mg\n0.174114 0.226910 -0.000000 Mg\n0.829698 0.560524 0.614370 Mg\n0.329698 0.439478 0.385630 Mg\n0.829698 0.946153 0.385630 Mg\n0.329698 0.053849 0.614370 Mg\n0.749557 0.352149 0.202819 Co\n0.249558 0.647853 0.797181 Co\n0.249558 0.850671 0.202819 Co\n0.749557 0.149331 0.797181 Co\n0.299508 0.614164 -0.000000 O\n0.799508 0.385837 -0.000000 O\n0.439452 0.139040 0.149776 O\n0.939451 0.860962 0.850224 O\n0.048288 0.574250 0.265794 O\n0.548288 0.425751 0.734206 O\n0.206194 0.068961 0.406462 O\n0.048288 0.308457 0.734206 O\n0.706193 0.337502 0.406462 O\n0.206194 0.662499 0.593538 O\n0.939451 0.010738 0.149776 O\n0.706193 0.931040 0.593538 O\n0.548288 0.691545 0.265794 O\n0.439452 0.989264 0.850224 O\n",
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{
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"created_at": "2022-09-04T14:37:02.778347Z",
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"structure_string": "Na12 B4 N8\n1.0\n0.000000 5.703827 -0.003726\n7.933479 0.000000 0.000000\n0.000000 -2.857523 -7.302171\nNa B N\n12 4 8\ndirect\n0.741773 0.708278 0.813446 Na\n0.748629 0.031133 0.008053 Na\n0.748630 0.468868 0.508053 Na\n0.251372 0.968868 0.991948 Na\n0.240328 0.980291 0.377731 Na\n0.759673 0.480291 0.122270 Na\n0.251372 0.531133 0.491948 Na\n0.240328 0.519709 0.877730 Na\n0.741772 0.791723 0.313446 Na\n0.258229 0.291723 0.186554 Na\n0.258229 0.208277 0.686554 Na\n0.759674 0.019709 0.622270 Na\n0.213979 0.821702 0.676369 B\n0.786022 0.178298 0.323632 B\n0.213978 0.678298 0.176369 B\n0.786023 0.321702 0.823632 B\n0.583376 0.424759 0.776740 N\n0.583376 0.075242 0.276740 N\n0.010143 0.779907 0.129845 N\n0.416625 0.924759 0.723260 N\n0.416625 0.575242 0.223260 N\n0.989858 0.279907 0.370155 N\n0.989858 0.220093 0.870155 N\n0.010143 0.720093 0.629845 N\n",
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{
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"structure_string": "Ti8 O16\n1.0\n5.171752 -0.000000 0.000000\n0.000000 5.495267 0.000000\n0.000000 0.000000 9.249601\nTi O\n8 16\ndirect\n0.139135 0.405012 0.371043 Ti\n0.639134 0.594988 0.128956 Ti\n0.360865 0.905012 0.628956 Ti\n0.860865 0.094988 0.871043 Ti\n0.860865 0.594988 0.628956 Ti\n0.360865 0.405012 0.871043 Ti\n0.639134 0.094988 0.371043 Ti\n0.139135 0.905012 0.128956 Ti\n0.684447 0.851093 0.510008 O\n0.184447 0.148907 0.989991 O\n0.184447 0.648908 0.510008 O\n0.684447 0.351093 0.989991 O\n0.315552 0.148907 0.489991 O\n0.815552 0.851093 0.010008 O\n0.464648 0.890851 0.230217 O\n0.535351 0.109150 0.769783 O\n0.035352 0.390850 0.769783 O\n0.535351 0.609150 0.730217 O\n0.315552 0.648908 0.010008 O\n0.035352 0.890851 0.730217 O\n0.964648 0.609150 0.230217 O\n0.464648 0.390850 0.269783 O\n0.964648 0.109150 0.269783 O\n0.815552 0.351093 0.489991 O\n",
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"structure_string": "K4 B4 H16\n1.0\n3.391566 0.000000 0.000000\n0.000000 7.971067 0.000000\n0.000000 0.000000 8.653797\nK B H\n4 4 16\ndirect\n0.750001 0.213381 0.288052 K\n0.250000 0.786620 0.711948 K\n0.250000 0.286619 0.788053 K\n0.750001 0.713381 0.211948 K\n0.750001 0.974979 0.956980 B\n0.250000 0.025021 0.043020 B\n0.250000 0.525021 0.456980 B\n0.750001 0.474979 0.543020 B\n0.250000 0.183123 0.069691 H\n0.750001 0.816877 0.930309 H\n0.750001 0.028463 0.815215 H\n0.250000 0.971537 0.184785 H\n0.250000 0.471537 0.315215 H\n0.750001 0.528464 0.684786 H\n0.861262 0.898212 0.453324 H\n0.138739 0.101788 0.546677 H\n0.138739 0.601789 -0.046676 H\n0.638739 0.398212 0.046676 H\n0.250000 0.683123 0.430309 H\n0.638739 0.898212 0.453324 H\n0.861262 0.398212 0.046676 H\n0.361262 0.601789 -0.046676 H\n0.361262 0.101788 0.546677 H\n0.750001 0.316877 0.569691 H\n",
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"structure_string": "Bi4 As4 O16\n1.0\n0.000000 6.824799 0.025099\n7.215868 0.000000 0.000000\n0.000000 -5.007263 -6.715303\nBi As O\n4 4 16\ndirect\n0.195888 0.637814 0.779405 Bi\n0.804113 0.137814 0.720594 Bi\n0.804113 0.362187 0.220594 Bi\n0.195887 0.862187 0.279405 Bi\n0.686813 0.661562 0.799013 As\n0.313188 0.161561 0.700986 As\n0.313187 0.338439 0.200986 As\n0.686813 0.838439 0.299013 As\n0.127408 0.145171 0.108523 O\n0.872593 0.645171 0.391476 O\n0.837703 0.497933 0.762890 O\n0.162297 -0.002067 0.737109 O\n0.162297 0.502068 0.237110 O\n0.837703 0.002067 0.262890 O\n0.638869 0.895681 0.475653 O\n0.384576 0.792500 0.107600 O\n0.361131 0.104319 0.524346 O\n0.638869 0.604320 0.975653 O\n0.127408 0.354829 0.608523 O\n0.615424 0.292500 0.392400 O\n0.615424 0.207500 0.892399 O\n0.384577 0.707500 0.607600 O\n0.361131 0.395681 0.024347 O\n0.872593 0.854829 0.891476 O\n",
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{
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"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
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{
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"formula_reduced": "Na3BP2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.4644450972222225,
"spacegroup": 14
},
{
"id": "jvasp-29676",
"created_at": "2022-09-04T14:36:44.097168Z",
"updated_at": "2022-09-04T14:36:44.097187Z",
"structure_string": "Cd8 I16\n1.0\n4.286692 0.000000 -0.000000\n-2.143346 3.712385 0.000000\n-0.000000 0.000000 55.017869\nCd I\n8 16\ndirect\n0.000000 -0.000000 0.781240 Cd\n0.000000 -0.000000 0.406228 Cd\n0.000000 -0.000000 0.906214 Cd\n0.666666 0.333333 0.031256 Cd\n0.666666 0.333333 0.531254 Cd\n0.000000 -0.000000 0.156226 Cd\n0.000000 -0.000000 0.656240 Cd\n0.666666 0.333333 0.281257 Cd\n-0.000000 0.000000 -0.000241 I\n0.666666 0.333333 0.374732 I\n0.333332 0.666666 0.937750 I\n0.333332 0.666666 0.312789 I\n0.666666 0.333333 0.749733 I\n0.666666 0.333333 0.874715 I\n0.333332 0.666666 0.187761 I\n0.000000 -0.000000 0.249759 I\n0.333332 0.666666 0.437762 I\n0.333332 0.666666 0.062789 I\n0.333332 0.666666 0.687761 I\n0.666666 0.333333 0.124730 I\n0.333332 0.666666 0.562786 I\n0.333332 0.666666 0.812762 I\n0.666666 0.333333 0.624738 I\n0.000000 -0.000000 0.499758 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.556508934670269,
"density_atomic": 0.027411461224923293,
"volume": 875.546174028056,
"volume_molar": 21.969426257818373,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00016,
"spacegroup": 156
}
]
}