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{
"id": "jvasp-61501",
"created_at": "2022-09-04T14:35:58.656416Z",
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{
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{
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"updated_at": "2022-09-04T14:36:06.682630Z",
"structure_string": "Li1 Ge1 B1 O4\n1.0\n3.964605 0.000000 -2.166056\n-1.183421 3.783861 -2.166056\n0.007505 0.010210 4.725039\nLi Ge B O\n1 1 1 4\ndirect\n0.500001 0.500000 -0.000001 Li\n0.000000 0.000000 0.000000 Ge\n0.250000 0.750000 0.499999 B\n0.156612 0.693048 0.734668 O\n0.578057 0.041622 0.734669 O\n0.958379 0.843387 0.265330 O\n0.306952 0.421943 0.265330 O\n",
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{
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"updated_at": "2022-09-04T14:35:57.778710Z",
"structure_string": "Cu4 H4 I4 O16\n1.0\n11.072143 0.000000 0.000000\n0.000000 6.725067 0.000000\n0.000000 -0.000000 4.534660\nCu H I O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.493857 0.250000 0.912505 H\n-0.006143 0.250000 0.587495 H\n0.506143 0.750000 0.087495 H\n0.006143 0.750000 0.412505 H\n0.758335 0.750000 0.032751 I\n0.258335 0.750000 0.467249 I\n0.241665 0.250000 0.967249 I\n0.741665 0.250000 0.532751 I\n0.029944 0.250000 0.789757 O\n0.529944 0.250000 0.710243 O\n0.160610 0.047721 0.182477 O\n0.660610 0.452280 0.317523 O\n0.839390 0.547721 0.817523 O\n0.339390 0.952280 0.682477 O\n0.839390 0.952280 0.817523 O\n0.382509 0.250000 0.181134 O\n0.160610 0.452280 0.182477 O\n0.660610 0.047721 0.317523 O\n0.617491 0.750000 0.818866 O\n0.117491 0.750000 0.681134 O\n0.470056 0.750000 0.289757 O\n0.882509 0.250000 0.318866 O\n0.339390 0.547721 0.682477 O\n0.970056 0.750000 0.210243 O\n",
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{
"id": "jvasp-117169",
"created_at": "2022-09-04T14:38:51.207446Z",
"updated_at": "2022-09-04T14:38:51.207491Z",
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{
"id": "jvasp-120738",
"created_at": "2022-09-04T14:38:51.868931Z",
"updated_at": "2022-09-04T14:38:51.868966Z",
"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.788804 -0.000000 0.000000\n0.000000 6.022726 0.000000\n-0.000000 -0.000000 10.174634\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489262 0.750000 0.776644 Co\n0.010738 0.750000 0.276644 Co\n0.510737 0.250000 0.223355 Co\n0.989262 0.250000 0.723355 Co\n0.429936 0.250000 0.904389 Si\n0.070064 0.250000 0.404389 Si\n0.570063 0.750000 0.095610 Si\n0.929936 0.750000 0.595610 Si\n0.280119 0.469114 0.835322 O\n0.219881 0.030886 0.335322 O\n0.280119 0.030886 0.835322 O\n0.219881 0.469114 0.335322 O\n0.719881 0.530887 0.164678 O\n0.780118 0.969114 0.664678 O\n0.224739 0.250000 0.551987 O\n0.231204 0.750000 0.088112 O\n0.775261 0.750000 0.448013 O\n0.724738 0.750000 0.948012 O\n0.768795 0.250000 0.911888 O\n0.731204 0.250000 0.411888 O\n0.780118 0.530887 0.664678 O\n0.268795 0.750000 0.588112 O\n0.275261 0.250000 0.051987 O\n0.719881 0.969114 0.164678 O\n",
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{
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"created_at": "2022-09-04T14:38:49.121904Z",
"updated_at": "2022-09-04T14:38:49.121931Z",
"structure_string": "Li2 Ru2 Rh2 O8\n1.0\n5.285719 0.017280 -2.865834\n-1.737527 4.838292 -3.118343\n0.021437 -0.017280 6.012601\nLi Ru Rh O\n2 2 2 8\ndirect\n0.877686 0.627686 0.250001 Li\n0.122314 0.372314 0.750000 Li\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.723305 0.243258 0.480047 O\n0.263212 0.243258 0.019954 O\n0.262214 0.242480 0.480267 O\n0.262214 0.781947 0.019733 O\n0.276695 0.756741 0.519954 O\n0.736788 0.756741 0.980047 O\n0.737786 0.757519 0.519733 O\n0.737786 0.218053 0.980268 O\n",
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"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.477460 0.000000 0.000000\n0.000000 5.951061 0.133003\n0.000000 0.071841 12.621051\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.531282 0.251564 Ti\n0.500000 0.468717 0.748436 Ti\n-0.000000 0.016536 0.752442 Cr\n-0.000000 0.983463 0.247557 Cr\n0.500000 0.500000 -0.000000 Ag\n0.000000 -0.000000 0.500000 Ag\n0.500000 0.153491 0.865820 S\n0.500000 0.846509 0.134179 S\n-0.000000 0.657293 0.367350 S\n-0.000000 0.342706 0.632649 S\n-0.000000 0.668465 0.852914 S\n-0.000000 0.331535 0.147085 S\n0.500000 0.156175 0.349767 S\n0.500000 0.843824 0.650233 S\n",
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"created_at": "2022-09-04T14:38:52.437291Z",
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"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
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{
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"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
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"created_at": "2022-09-04T14:38:49.192434Z",
"updated_at": "2022-09-04T14:38:49.192458Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.803175 -0.000000 0.000000\n0.000000 6.209487 0.000000\n-0.000000 -0.000000 9.384885\nLi Ni P O\n4 4 4 16\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.963892 0.250000 0.139784 Ni\n0.463892 0.750000 0.360216 Ni\n0.536109 0.250000 0.639783 Ni\n0.036109 0.750000 0.860216 Ni\n0.031904 0.250000 0.814946 P\n0.531904 0.750000 0.685053 P\n0.468097 0.250000 0.314947 P\n0.968097 0.750000 0.185053 P\n0.157761 0.049832 0.888953 O\n0.612350 0.750000 0.847193 O\n0.112350 0.250000 0.652806 O\n0.657762 0.950168 0.611046 O\n0.657762 0.549832 0.611046 O\n0.210568 0.750000 0.664905 O\n0.789433 0.250000 0.335094 O\n0.842240 0.549832 0.111046 O\n0.342239 0.450168 0.388954 O\n0.887651 0.750000 0.347193 O\n0.387651 0.250000 0.152807 O\n0.842240 0.950168 0.111046 O\n0.157761 0.450168 0.888953 O\n0.289432 0.750000 0.164905 O\n0.342239 0.049832 0.388954 O\n0.710569 0.250000 0.835094 O\n",
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{
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"created_at": "2022-09-04T14:38:52.034477Z",
"updated_at": "2022-09-04T14:38:52.034501Z",
"structure_string": "Na4 Sc4 Ti4 O16\n1.0\n3.052769 -0.000000 0.000000\n0.000000 9.322526 0.000000\n-0.000000 -0.000000 10.945995\nNa Sc Ti O\n4 4 4 16\ndirect\n0.500000 0.252258 0.900119 Na\n0.500000 0.752258 0.099881 Na\n-0.000000 0.740168 0.597686 Na\n-0.000000 0.240168 0.402314 Na\n0.500000 0.425154 0.142345 Sc\n0.500000 0.925155 0.857655 Sc\n0.500000 0.421661 0.648636 Sc\n0.500000 0.921661 0.351363 Sc\n-0.000000 0.081670 0.139890 Ti\n-0.000000 0.581670 0.860110 Ti\n-0.000000 0.061589 0.635125 Ti\n-0.000000 0.561590 0.364874 Ti\n0.500000 0.529627 0.967651 O\n0.500000 0.029626 0.032348 O\n-0.000000 0.073225 0.810596 O\n-0.000000 0.573225 0.189404 O\n0.500000 0.923801 0.664861 O\n0.500000 0.423801 0.335138 O\n-0.000000 0.394327 0.779041 O\n0.500000 0.698573 0.399058 O\n0.500000 0.625068 0.743510 O\n0.500000 0.125068 0.256490 O\n-0.000000 0.284953 0.088903 O\n-0.000000 0.784954 0.911096 O\n-0.000000 0.987929 0.466673 O\n0.500000 0.198573 0.600941 O\n-0.000000 0.894327 0.220958 O\n-0.000000 0.487928 0.533327 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Sc",
"Ti",
"O"
],
"chemical_system": "Na-O-Sc-Ti",
"density": 3.8339003236763296,
"density_atomic": 0.08988251993616515,
"volume": 311.51774582961946,
"volume_molar": 6.700013266513827,
"formula_full": "Na4 Sc4 Ti4 O16",
"formula_reduced": "NaScTiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0458595119047622,
"spacegroup": 26
}
]
}