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{
"id": "jvasp-86570",
"created_at": "2022-09-04T14:35:45.891264Z",
"updated_at": "2022-09-04T14:35:45.891291Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.445117 0.000000 0.000000\n0.000000 5.753711 0.000000\n0.000000 0.000000 9.457348\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245854 0.000000 0.129959 Re\n0.745854 0.500000 0.870041 Re\n0.710754 0.500000 0.324199 Pb\n0.210753 0.000000 0.675802 Pb\n0.666772 0.000000 0.460672 Cl\n0.166772 0.500000 0.539328 Cl\n0.639969 0.245323 0.778082 O\n0.139969 0.745323 0.221918 O\n0.628864 0.500000 0.047444 O\n0.637131 0.000000 0.127576 O\n0.639969 0.754676 0.778082 O\n0.139969 0.254676 0.221918 O\n0.128864 0.000000 0.952556 O\n0.137131 0.500000 0.872424 O\n",
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{
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"structure_string": "Er6 Fe2 Si6\n1.0\n4.071110 0.000000 0.670524\n2.007176 5.187230 0.507568\n0.006074 -0.044655 12.657327\nEr Fe Si\n6 2 6\ndirect\n0.748736 0.732111 0.770417 Er\n0.251264 0.267890 0.229583 Er\n0.523761 0.332192 0.620286 Er\n0.476239 0.667809 0.379714 Er\n0.399152 0.282652 0.919044 Er\n0.600848 0.717349 0.080956 Er\n0.753060 0.078505 0.415375 Fe\n0.246940 0.921496 0.584625 Fe\n0.144793 0.254408 0.456005 Si\n0.855206 0.745593 0.543995 Si\n0.115566 0.844127 0.924741 Si\n0.884433 0.155875 0.075259 Si\n0.054279 0.133744 0.757697 Si\n0.945721 0.866257 0.242303 Si\n",
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"formula_full": "Er6 Fe2 Si6",
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{
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"created_at": "2022-09-04T14:35:43.457421Z",
"updated_at": "2022-09-04T14:35:43.457441Z",
"structure_string": "Na2 Fe2 P2 O8\n1.0\n2.719422 4.217623 -0.000000\n-2.719422 4.217623 -0.000000\n0.000000 0.000000 6.809379\nNa Fe P O\n2 2 2 8\ndirect\n0.314314 0.314314 0.750000 Na\n0.685685 0.685685 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.336729 0.336729 0.250000 P\n0.663270 0.663270 0.750000 P\n0.210241 0.678867 0.250000 O\n0.321132 0.789758 0.750000 O\n0.230125 0.230125 0.066307 O\n0.230125 0.230125 0.433693 O\n0.769874 0.769874 0.566307 O\n0.769874 0.769874 0.933693 O\n0.678867 0.210241 0.250000 O\n0.789758 0.321132 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.695407361674051,
"density_atomic": 0.08962850849356051,
"volume": 156.2003009456065,
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"formula_full": "Na2 Fe2 P2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-44114",
"created_at": "2022-09-04T14:35:43.927037Z",
"updated_at": "2022-09-04T14:35:43.927063Z",
"structure_string": "Li2 V3 Sn1 O8\n1.0\n6.010721 0.132187 0.093470\n3.119837 5.139344 0.093470\n3.119837 1.801239 4.814263\nLi V Sn O\n2 3 1 8\ndirect\n0.119714 0.119714 0.119714 Li\n0.506901 0.506901 0.506900 Li\n0.048332 0.478772 0.478772 V\n0.478772 0.048331 0.478772 V\n0.478773 0.478772 0.048331 V\n0.870941 0.870940 0.870939 Sn\n0.246442 0.246442 0.246441 O\n0.252540 0.252540 0.724253 O\n0.252540 0.724254 0.252539 O\n0.724254 0.252540 0.252539 O\n0.287241 0.748144 0.748143 O\n0.748144 0.287241 0.748143 O\n0.748144 0.748144 0.287240 O\n0.737266 0.737266 0.737265 O\n",
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"elements": [
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],
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"density_atomic": 0.0966944891570384,
"volume": 144.78591408930296,
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"formula_full": "Li2 V3 Sn1 O8",
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{
"id": "jvasp-61120",
"created_at": "2022-09-04T14:35:44.167435Z",
"updated_at": "2022-09-04T14:35:44.167445Z",
"structure_string": "Al4 Hg2 Se8\n1.0\n0.000000 5.483360 5.483360\n5.483360 -0.000000 5.483360\n5.483360 5.483360 0.000000\nAl Hg Se\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.875000 0.875000 0.375000 Hg\n0.125000 0.125000 0.625000 Hg\n0.735527 0.735527 0.793418 Se\n0.293418 0.735527 0.235527 Se\n0.735527 0.735527 0.235527 Se\n0.735527 0.293418 0.235527 Se\n0.706582 0.264473 0.764473 Se\n0.264473 0.264473 0.206582 Se\n0.264473 0.264473 0.764473 Se\n0.264473 0.706582 0.764473 Se\n",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-86190",
"created_at": "2022-09-04T14:35:44.495168Z",
"updated_at": "2022-09-04T14:35:44.495186Z",
"structure_string": "Na4 Be2 H8\n1.0\n4.981583 0.000000 0.000000\n0.000000 4.962561 -0.853228\n0.000000 -0.168087 6.689008\nNa Be H\n4 2 8\ndirect\n0.250000 0.722773 0.028847 Na\n0.750000 0.277226 0.971152 Na\n0.750000 0.248127 0.463103 Na\n0.250000 0.751873 0.536897 Na\n0.250000 0.280148 0.217964 Be\n0.750000 0.719851 0.782036 Be\n0.750000 0.930756 0.660899 H\n0.750000 0.825770 0.998677 H\n0.520243 0.545934 0.735795 H\n0.250000 0.069243 0.339100 H\n0.979757 0.545934 0.735795 H\n0.020243 0.454065 0.264205 H\n0.479757 0.454065 0.264205 H\n0.250000 0.174229 0.001323 H\n",
"nsites": 14,
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],
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"density_atomic": 0.08503026169731487,
"volume": 164.64726463898558,
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"formula_full": "Na4 Be2 H8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 11
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{
"id": "jvasp-50712",
"created_at": "2022-09-04T14:35:47.153020Z",
"updated_at": "2022-09-04T14:35:47.153036Z",
"structure_string": "Li3 Sb1 P2 O8\n1.0\n5.146346 -0.012365 0.013312\n1.992728 4.745469 0.014592\n0.163971 0.104951 6.242047\nLi Sb P O\n3 1 2 8\ndirect\n0.350793 0.820997 0.295760 Li\n0.969225 0.532279 0.500914 Li\n0.680959 0.150309 0.706228 Li\n0.011715 0.489778 0.000975 Sb\n0.355912 0.853759 0.760855 P\n0.647662 0.145650 0.241161 P\n0.749950 0.278604 0.417813 O\n0.742001 0.216468 0.014996 O\n0.682572 0.750255 0.731002 O\n0.251855 0.186715 0.750314 O\n0.750999 0.819044 0.270961 O\n0.314650 0.249891 0.251753 O\n0.284992 0.759508 0.987010 O\n0.222799 0.751642 0.584203 O\n",
"nsites": 14,
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"density_atomic": 0.09175484334614846,
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"formula_full": "Li3 Sb1 P2 O8",
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{
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"created_at": "2022-09-04T14:35:43.369033Z",
"updated_at": "2022-09-04T14:35:43.369051Z",
"structure_string": "Li2 Cr3 Cu1 O8\n1.0\n5.870909 0.048820 0.034522\n2.977735 5.059946 0.034522\n2.977735 1.719196 4.759056\nLi Cr Cu O\n2 3 1 8\ndirect\n0.123975 0.123975 0.123975 Li\n0.876023 0.876026 0.876025 Li\n-0.000001 0.500001 0.500000 Cr\n0.499999 0.000000 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.499999 0.500001 0.500000 Cu\n0.261809 0.261810 0.261810 O\n0.253017 0.253019 0.711583 O\n0.253017 0.711584 0.253018 O\n0.711582 0.253019 0.253018 O\n0.288415 0.746983 0.746982 O\n0.746980 0.288418 0.746982 O\n0.746980 0.746982 0.288417 O\n0.738188 0.738191 0.738190 O\n",
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"volume": 139.9961347938498,
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"formula_full": "Li2 Cr3 Cu1 O8",
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{
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"created_at": "2022-09-04T14:35:46.224622Z",
"updated_at": "2022-09-04T14:35:46.224647Z",
"structure_string": "Li1 La4 Ni1 O8\n1.0\n4.914294 0.000000 -2.024847\n0.000000 5.315423 0.000000\n0.001006 0.000000 6.978349\nLi La Ni O\n1 4 1 8\ndirect\n0.500000 0.000000 -0.000000 Li\n0.364106 0.500000 0.728212 La\n0.635894 0.500000 0.271788 La\n0.137176 0.000000 0.274353 La\n0.862824 0.000000 0.725647 La\n0.000000 0.500000 0.000000 Ni\n0.176523 0.500000 0.353046 O\n0.320248 0.000000 0.640496 O\n0.679752 0.000000 0.359504 O\n0.823477 0.500000 0.646954 O\n0.753029 0.744633 -0.000000 O\n0.246970 0.255367 -0.000000 O\n0.246970 0.744633 -0.000000 O\n0.753029 0.255367 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:46.312841Z",
"updated_at": "2022-09-04T14:35:46.312867Z",
"structure_string": "Ca1 Ta2 Bi2 O9\n1.0\n3.790287 -0.108914 -1.017687\n-0.215658 3.739348 -1.108709\n-1.468273 -1.574800 14.506186\nCa Ta Bi O\n1 2 2 9\ndirect\n0.500000 0.500001 -0.000000 Ca\n0.772613 0.758215 0.834600 Ta\n0.227388 0.241787 0.165400 Ta\n0.146240 0.118119 0.398866 Bi\n0.853761 0.881883 0.601135 Bi\n0.810896 0.287817 0.853624 O\n0.589543 0.545529 0.682674 O\n0.250601 0.751460 0.501913 O\n0.749400 0.248542 0.498088 O\n0.305650 0.790528 0.854472 O\n0.189105 0.712185 0.146377 O\n0.694352 0.209474 0.145528 O\n0.410458 0.454472 0.317326 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:43.186228Z",
"updated_at": "2022-09-04T14:35:43.186251Z",
"structure_string": "Li2 Fe1 Co3 O8\n1.0\n5.703564 0.012422 0.008784\n2.862540 4.933221 0.008784\n2.862540 1.652688 4.648157\nLi Fe Co O\n2 1 3 8\ndirect\n0.121670 0.121670 0.121669 Li\n0.497579 0.497579 0.497578 Li\n0.881535 0.881535 0.881534 Fe\n0.008206 0.498425 0.498425 Co\n0.498425 0.498425 0.008205 Co\n0.498425 0.008206 0.498425 Co\n0.263133 0.263133 0.263133 O\n0.250546 0.711817 0.250545 O\n0.250545 0.250546 0.711817 O\n0.711817 0.250545 0.250545 O\n0.279561 0.748940 0.748940 O\n0.748940 0.748940 0.279560 O\n0.748940 0.279562 0.748940 O\n0.740678 0.740678 0.740677 O\n",
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"formula_full": "Li2 Fe1 Co3 O8",
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{
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"created_at": "2022-09-04T14:35:47.529494Z",
"updated_at": "2022-09-04T14:35:47.529516Z",
"structure_string": "Li2 Fe2 Sb2 O8\n1.0\n5.980643 0.000000 0.000000\n2.990322 5.434105 -0.009380\n2.990322 1.802525 5.126451\nLi Fe Sb O\n2 2 2 8\ndirect\n0.141642 0.108358 0.108358 Li\n0.858357 0.891642 0.891642 Li\n-0.000000 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Sb\n0.499999 0.500000 0.000000 Sb\n0.262503 0.256116 0.256116 O\n0.273843 0.245360 0.706953 O\n0.273843 0.706953 0.245361 O\n0.725265 0.256116 0.256116 O\n0.274734 0.743884 0.743884 O\n0.726156 0.754640 0.293047 O\n0.726156 0.293047 0.754639 O\n0.737496 0.743884 0.743884 O\n",
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]
}