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{
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{
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{
"id": "jvasp-26265",
"created_at": "2022-09-04T14:38:35.572793Z",
"updated_at": "2022-09-04T14:38:35.572815Z",
"structure_string": "Nd12 Ni6 Sn1\n1.0\n8.176454 -0.000000 -2.890813\n-4.088227 7.081017 -2.890813\n0.000000 0.000000 8.672438\nNd Ni Sn\n12 6 1\ndirect\n0.880231 0.694416 0.185816 Nd\n0.119768 0.305584 0.814185 Nd\n0.491400 0.305584 0.185816 Nd\n0.694415 0.185816 0.880232 Nd\n0.185815 0.880232 0.694416 Nd\n0.814184 0.119769 0.305585 Nd\n0.508600 0.694416 0.814185 Nd\n0.814184 0.508600 0.694416 Nd\n0.305584 0.814185 0.119769 Nd\n0.185815 0.491400 0.305585 Nd\n0.694415 0.814185 0.508601 Nd\n0.305584 0.185816 0.491400 Nd\n0.500000 0.377315 0.877315 Ni\n0.500000 0.622686 0.122686 Ni\n0.377314 0.877315 0.500001 Ni\n0.877314 0.500000 0.377315 Ni\n0.622685 0.122685 0.500000 Ni\n0.122685 0.500000 0.622686 Ni\n0.000000 0.000000 0.000000 Sn\n",
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{
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"created_at": "2022-09-04T14:36:13.744359Z",
"updated_at": "2022-09-04T14:36:13.744369Z",
"structure_string": "Bi10 I2 O14\n1.0\n4.219992 -0.000000 0.000000\n-2.109996 8.979039 -2.522424\n0.000000 0.465937 13.120228\nBi I O\n10 2 14\ndirect\n0.206214 0.412428 0.368619 Bi\n0.724372 0.448745 0.870817 Bi\n0.121707 0.243416 0.597406 Bi\n0.878291 0.756585 0.402595 Bi\n0.466928 0.933859 0.633369 Bi\n0.275627 0.551255 0.129183 Bi\n0.386025 0.772051 0.876917 Bi\n0.613974 0.227949 0.123084 Bi\n0.793785 0.587572 0.631382 Bi\n0.533070 0.066141 0.366631 Bi\n0.059257 0.118514 0.869515 I\n0.940742 0.881487 0.130486 I\n0.925548 0.851099 0.584518 O\n0.308060 0.616121 0.296596 O\n0.691939 0.383879 0.703404 O\n0.226905 0.453811 0.559237 O\n0.773094 0.546189 0.440764 O\n0.074450 0.148901 0.415482 O\n0.838702 0.677406 0.838479 O\n0.725505 0.451011 0.094333 O\n0.632789 0.265578 0.295373 O\n0.367210 0.734422 0.704628 O\n0.161297 0.322594 0.161521 O\n0.580167 0.160336 0.533906 O\n0.274494 0.548990 0.905667 O\n0.419831 0.839665 0.466094 O\n",
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{
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"updated_at": "2022-09-04T14:38:29.707491Z",
"structure_string": "Ho4 Pt4 F28\n1.0\n0.000000 8.762197 0.014637\n5.412551 0.000000 0.000000\n0.000000 -5.483954 -10.594268\nHo Pt F\n4 4 28\ndirect\n0.813459 0.762626 0.236519 Ho\n0.186541 0.262626 0.263481 Ho\n0.186541 0.237373 0.763481 Ho\n0.813460 0.737373 0.736519 Ho\n0.271030 0.758992 0.041895 Pt\n0.728970 0.258992 0.458105 Pt\n0.728971 0.241008 0.958105 Pt\n0.271030 0.741008 0.541895 Pt\n0.019404 0.751484 0.450057 F\n0.716907 0.954959 0.365085 F\n0.283093 0.454959 0.134915 F\n0.283094 0.045041 0.634915 F\n0.716907 0.545041 0.865085 F\n0.745400 0.440216 0.321788 F\n0.254600 0.559784 0.678212 F\n0.254600 0.940215 0.178211 F\n0.980596 0.251484 0.049942 F\n0.965145 0.401108 0.769222 F\n0.034856 0.901107 0.730778 F\n0.745401 0.059784 0.821788 F\n0.980596 0.248516 0.549942 F\n0.477954 0.286560 0.362551 F\n0.522046 0.713440 0.637449 F\n0.477954 0.213440 0.862551 F\n0.034856 0.598892 0.230777 F\n0.522046 0.786560 0.137449 F\n0.266933 0.072592 0.957527 F\n0.733068 0.572592 0.542473 F\n0.733068 0.927407 0.042473 F\n0.266932 0.427408 0.457527 F\n0.704237 0.070609 0.589212 F\n0.295764 0.570609 0.910788 F\n0.295764 0.929391 0.410788 F\n0.704236 0.429391 0.089212 F\n0.019405 0.748516 0.950058 F\n0.965145 0.098892 0.269222 F\n",
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{
"id": "jvasp-29495",
"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
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{
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"created_at": "2022-09-04T14:38:04.299440Z",
"updated_at": "2022-09-04T14:38:04.299456Z",
"structure_string": "Nb4 Se4 Cl12\n1.0\n6.191459 0.000000 -0.961761\n0.000000 6.733385 0.000000\n-0.001336 0.000000 12.039999\nNb Se Cl\n4 4 12\ndirect\n0.073921 0.354599 0.145600 Nb\n0.073920 0.645402 0.645600 Nb\n0.926079 0.354599 0.354400 Nb\n0.926079 0.645402 0.854400 Nb\n0.174201 0.068743 0.302246 Se\n0.825799 0.068743 0.197754 Se\n0.174201 0.931258 0.802246 Se\n0.825798 0.931258 0.697754 Se\n0.747117 0.551595 0.195334 Cl\n0.841537 0.320203 0.955385 Cl\n0.747117 0.448406 0.695334 Cl\n0.841538 0.679798 0.455385 Cl\n0.361856 0.794517 0.567029 Cl\n0.638144 0.794517 0.932972 Cl\n0.158462 0.679798 0.044615 Cl\n0.252883 0.448406 0.804666 Cl\n0.361856 0.205484 0.067029 Cl\n0.638144 0.205484 0.432972 Cl\n0.252883 0.551595 0.304666 Cl\n0.158462 0.320203 0.544615 Cl\n",
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{
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"structure_string": "Tl6 Co2 Cl10\n1.0\n7.483950 -0.000000 -3.762424\n-1.891492 7.240978 -3.762424\n-0.019043 -0.024656 9.286607\nTl Co Cl\n6 2 10\ndirect\n0.658716 0.158716 0.000000 Tl\n0.158716 0.341284 0.000000 Tl\n0.341284 0.841284 0.000001 Tl\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.500001 Tl\n0.841284 0.658716 0.000001 Tl\n0.250000 0.750000 0.500001 Co\n0.750000 0.250000 0.500001 Co\n0.503769 0.306579 0.310349 Cl\n0.500000 0.500000 0.000001 Cl\n0.496231 0.693420 0.689652 Cl\n0.193421 0.996231 0.689652 Cl\n0.996231 0.496230 0.689652 Cl\n0.693421 0.193420 0.689652 Cl\n0.003770 0.503769 0.310349 Cl\n0.000000 0.000000 0.000000 Cl\n0.806580 0.003769 0.310349 Cl\n0.306580 0.806580 0.310350 Cl\n",
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{
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"structure_string": "Si8 Te8 Pt8\n1.0\n6.243283 0.000000 0.000000\n0.000000 6.340318 0.000000\n0.000000 0.000000 12.674224\nSi Te Pt\n8 8 8\ndirect\n0.871719 0.331068 0.438708 Si\n0.371719 0.168932 0.561292 Si\n0.628281 0.668932 0.938708 Si\n0.371719 0.331068 0.061292 Si\n0.871719 0.168932 0.938708 Si\n0.628281 0.831069 0.438708 Si\n0.128281 0.668932 0.561292 Si\n0.128281 0.831069 0.061292 Si\n0.381881 0.918598 0.825134 Te\n0.118119 0.418598 0.825134 Te\n0.118119 0.081402 0.325134 Te\n0.618119 0.418598 0.674866 Te\n0.881881 0.581403 0.174866 Te\n0.381881 0.581403 0.325134 Te\n0.881881 0.918598 0.674866 Te\n0.618119 0.081402 0.174866 Te\n0.526589 0.314800 0.887314 Pt\n0.026589 0.185201 0.112685 Pt\n0.473411 0.814800 0.612685 Pt\n0.973411 0.685201 0.387315 Pt\n0.473411 0.685201 0.112685 Pt\n0.973411 0.814800 0.887314 Pt\n0.526589 0.185201 0.387315 Pt\n0.026589 0.314800 0.612685 Pt\n",
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{
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{
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"created_at": "2022-09-04T14:38:32.139141Z",
"updated_at": "2022-09-04T14:38:32.139161Z",
"structure_string": "Sm6 Ga2 Co2 S14\n1.0\n9.654666 0.000000 0.000000\n-4.827334 8.361186 0.000000\n0.000000 -0.000000 6.212976\nSm Ga Co S\n6 2 2 14\ndirect\n0.163733 0.374761 0.826259 Sm\n0.211029 0.836268 0.826259 Sm\n0.625240 0.788972 0.826259 Sm\n0.836268 0.625240 0.326258 Sm\n0.788972 0.163732 0.326258 Sm\n0.374761 0.211028 0.326258 Sm\n0.666667 0.333334 0.901426 Ga\n0.333334 0.666667 0.401426 Ga\n0.000000 0.000000 0.490228 Co\n0.000000 0.000000 -0.009773 Co\n0.123775 0.900852 0.235067 S\n0.900852 0.777078 0.735067 S\n0.222923 0.123774 0.735067 S\n0.876226 0.099149 0.735067 S\n0.333334 0.666667 0.038349 S\n0.666667 0.333334 0.538349 S\n0.083706 0.558708 0.548996 S\n0.916295 0.441293 0.048996 S\n0.558708 0.475002 0.048996 S\n0.475003 0.916295 0.548996 S\n0.777078 0.876226 0.235067 S\n0.441293 0.524998 0.548996 S\n0.524998 0.083705 0.048996 S\n0.099149 0.222923 0.235067 S\n",
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"created_at": "2022-09-04T14:38:29.357579Z",
"updated_at": "2022-09-04T14:38:29.357600Z",
"structure_string": "Na8 As8 O16\n1.0\n5.152900 0.000000 0.000000\n0.000000 6.811747 0.000000\n0.000000 0.000000 14.285454\nNa As O\n8 8 16\ndirect\n0.246491 0.100320 0.946464 Na\n0.746491 0.399681 0.946464 Na\n0.253509 0.100320 0.446464 Na\n0.753509 0.899681 0.053536 Na\n0.753509 0.399681 0.446464 Na\n0.253509 0.600320 0.053536 Na\n0.746491 0.899681 0.553536 Na\n0.246491 0.600320 0.553536 Na\n0.762758 0.897041 0.326621 As\n0.237242 0.602960 0.826620 As\n0.737242 0.397040 0.673379 As\n0.262758 0.102960 0.173379 As\n0.237242 0.102960 0.673379 As\n0.762758 0.397040 0.173379 As\n0.262758 0.602960 0.326621 As\n0.737242 0.897041 0.826620 As\n0.295392 0.925112 0.590194 O\n0.795392 0.074889 0.909805 O\n0.204608 0.425112 0.409805 O\n0.295392 0.425112 0.909805 O\n0.704608 0.074889 0.409805 O\n0.204608 0.925112 0.090195 O\n0.069985 0.808879 0.380693 O\n0.430015 0.308879 0.619307 O\n0.930015 0.691122 0.880693 O\n0.930015 0.191121 0.619307 O\n0.430015 0.808879 0.880693 O\n0.569985 0.691122 0.380693 O\n0.069985 0.308879 0.119307 O\n0.704608 0.574889 0.090195 O\n0.569985 0.191121 0.119307 O\n0.795392 0.574889 0.590194 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 3.441739233623832,
"density_atomic": 0.06381837002024704,
"volume": 501.4230227103523,
"volume_molar": 9.436375072082557,
"formula_full": "Na8 As8 O16",
"formula_reduced": "NaAsO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2002719375000002,
"spacegroup": 61
}
]
}