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{
"id": "jvasp-112273",
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"updated_at": "2022-09-04T14:38:26.536245Z",
"structure_string": "B2 H2 Pb4 O8\n1.0\n6.451281 0.021736 2.871472\n3.917867 5.125409 2.871472\n0.018578 0.009222 7.385748\nB H Pb O\n2 2 4 8\ndirect\n0.329002 0.329002 0.655519 B\n0.670998 0.670999 0.344480 B\n0.460182 0.460182 0.377458 H\n0.539818 0.539818 0.622541 H\n0.052736 0.052735 0.731536 Pb\n0.947264 0.947265 0.268463 Pb\n0.658865 0.658865 0.920624 Pb\n0.341136 0.341136 0.079376 Pb\n0.408136 0.408136 0.732307 O\n0.591864 0.591864 0.267692 O\n0.371012 0.371012 0.442980 O\n0.628989 0.628989 0.557019 O\n0.213097 0.213096 0.781691 O\n0.786904 0.786904 0.218309 O\n0.744810 0.255190 -0.000000 O\n0.255190 0.744811 -0.000000 O\n",
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{
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"structure_string": "Li4 Mn4 B4 O16\n1.0\n4.433910 0.000000 0.000000\n0.000000 5.472424 0.000000\n0.000000 0.000000 9.402558\nLi Mn B O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.989434 0.250000 0.729442 Mn\n0.510566 0.250000 0.229442 Mn\n0.489434 0.749999 0.770559 Mn\n0.010566 0.749999 0.270559 Mn\n0.561960 0.749999 0.090760 B\n0.938041 0.749999 0.590761 B\n0.061960 0.250000 0.409240 B\n0.438041 0.250000 0.909240 B\n0.244289 0.749999 0.102775 O\n0.255711 0.749999 0.602775 O\n0.680925 0.749999 0.946550 O\n0.819075 0.749999 0.446550 O\n0.775388 0.539003 0.669790 O\n0.724612 0.539003 0.169790 O\n0.224612 0.460996 0.330211 O\n0.224612 0.039003 0.330211 O\n0.744289 0.250000 0.397225 O\n0.319075 0.250000 0.053450 O\n0.755711 0.250000 0.897225 O\n0.180925 0.250000 0.553450 O\n0.775388 0.960996 0.669790 O\n0.275388 0.039003 0.830211 O\n0.275388 0.460996 0.830211 O\n0.724612 0.960996 0.169790 O\n",
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"formula_full": "Li4 Mn4 B4 O16",
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"spacegroup": 62
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{
"id": "jvasp-45933",
"created_at": "2022-09-04T14:38:09.502416Z",
"updated_at": "2022-09-04T14:38:09.502445Z",
"structure_string": "Li4 V3 Cr1 O8\n1.0\n5.121296 -0.017153 0.005118\n-0.812236 4.992870 0.005221\n-1.675748 -0.286139 5.595470\nLi V Cr O\n4 3 1 8\ndirect\n0.996224 0.002368 0.997869 Li\n-0.004745 0.497251 0.246524 Li\n0.004744 0.002749 0.503474 Li\n0.003774 0.497630 0.752132 Li\n0.500164 0.750784 0.133546 V\n0.500000 0.250002 0.374999 V\n0.499838 0.749216 0.616456 V\n0.500001 0.250001 0.875002 Cr\n0.730588 0.125269 0.180163 O\n0.269354 0.376445 0.065074 O\n0.742183 0.620814 0.435751 O\n0.257816 0.879188 0.314250 O\n0.730645 0.123556 0.684925 O\n0.269411 0.374732 0.569839 O\n0.722684 0.620217 0.930509 O\n0.277315 0.879783 0.819492 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.11184913915797486,
"volume": 143.0498269405697,
"volume_molar": 5.3841637095609425,
"formula_full": "Li4 V3 Cr1 O8",
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{
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"created_at": "2022-09-04T14:38:09.503957Z",
"updated_at": "2022-09-04T14:38:09.503980Z",
"structure_string": "Li2 Ti4 V1 O8\n1.0\n2.883261 -5.070117 -0.000000\n2.992026 5.056379 0.045812\n2.918183 -1.695377 4.837674\nLi Ti V O\n2 4 1 8\ndirect\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000001 0.500000 0.499999 Ti\n0.500000 -0.000000 0.000000 V\n0.994897 0.247088 0.751759 O\n0.514730 0.254951 0.225491 O\n0.992574 0.242344 0.257196 O\n0.500434 0.247088 0.751759 O\n0.499568 0.752912 0.248240 O\n0.007427 0.757655 0.742802 O\n0.485271 0.745049 0.774508 O\n0.005105 0.752912 0.248240 O\n",
"nsites": 15,
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"formula_full": "Li2 Ti4 V1 O8",
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{
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"created_at": "2022-09-04T14:38:26.579367Z",
"updated_at": "2022-09-04T14:38:26.579393Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.954649 0.000000 0.000000\n0.000000 6.040665 0.000000\n-0.000000 -0.000000 10.852194\nLi Co Si O\n4 4 4 16\ndirect\n0.352043 0.501408 0.924932 Li\n0.147957 0.501408 0.424932 Li\n0.852043 0.001407 0.575068 Li\n0.647957 0.001407 0.075068 Li\n0.648492 0.247581 0.335902 Co\n0.851508 0.247581 0.835902 Co\n0.351508 0.747582 0.664098 Co\n0.148492 0.747582 0.164098 Co\n0.854030 0.750254 0.829988 Si\n0.645971 0.750254 0.329988 Si\n0.145971 0.250253 0.170011 Si\n0.354029 0.250253 0.670011 Si\n0.185512 0.733423 0.820035 O\n0.725805 0.768968 0.689497 O\n0.314489 0.733423 0.320035 O\n0.774196 0.768968 0.189498 O\n0.761046 0.524282 0.397500 O\n0.738954 0.524282 0.897499 O\n0.275131 0.473839 0.590067 O\n0.261046 0.024282 0.102500 O\n0.685512 0.233423 0.679965 O\n0.225804 0.268968 0.810502 O\n0.274196 0.268968 0.310502 O\n0.814489 0.233423 0.179965 O\n0.724869 0.973839 0.409933 O\n0.238954 0.024282 0.602500 O\n0.224869 0.473839 0.090067 O\n0.775131 0.973839 0.909933 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 Co4 Si4 O16",
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"spacegroup": 33
},
{
"id": "jvasp-117443",
"created_at": "2022-09-04T14:38:26.599744Z",
"updated_at": "2022-09-04T14:38:26.599768Z",
"structure_string": "Li5 Mn3 O5 F3\n1.0\n5.075330 -0.003771 -2.655104\n-1.580527 4.916602 -2.754606\n0.003095 -0.019115 5.982829\nLi Mn O F\n5 3 5 3\ndirect\n0.877733 0.122581 0.247005 Li\n0.864431 0.131377 0.741249 Li\n0.854108 0.603973 0.725653 Li\n0.388011 0.135827 0.271093 Li\n0.377976 0.613570 0.740670 Li\n0.860718 0.611990 0.220394 Mn\n0.375381 0.626525 0.251268 Mn\n0.383259 0.133317 0.749259 Mn\n0.607546 0.386530 0.227355 O\n0.122787 0.405310 0.249621 O\n0.631315 0.850339 0.258375 O\n0.616626 0.368637 0.739742 O\n0.144628 0.868004 0.284707 O\n0.659110 0.878301 0.790023 F\n0.145066 0.891105 0.791647 F\n0.091293 0.372603 0.711931 F\n",
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],
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"volume": 148.9491139025967,
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"formula_full": "Li5 Mn3 O5 F3",
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},
{
"id": "jvasp-47011",
"created_at": "2022-09-04T14:38:09.523553Z",
"updated_at": "2022-09-04T14:38:09.523576Z",
"structure_string": "Li4 Mn1 O1 F4\n1.0\n-0.000000 0.000000 3.989027\n3.393524 -3.393523 1.994514\n3.393523 3.393524 -1.994514\nLi Mn O F\n4 1 1 4\ndirect\n0.586260 0.203968 0.376488 Li\n0.209772 0.376488 0.796031 Li\n0.790229 0.623511 0.203968 Li\n0.413740 0.796031 0.623511 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 O\n0.106340 0.207680 0.420357 F\n0.314020 0.579642 0.207680 F\n0.685981 0.420357 0.792319 F\n0.893661 0.792319 0.579642 F\n",
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"volume": 91.87528378612309,
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"formula_full": "Li4 Mn1 O1 F4",
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{
"id": "jvasp-46700",
"created_at": "2022-09-04T14:38:05.001614Z",
"updated_at": "2022-09-04T14:38:05.001627Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.541933 0.055978 -0.019391\n-2.261672 -6.597883 0.002325\n-0.030842 0.007708 -8.250604\nLi Mn O F\n12 2 4 8\ndirect\n0.978475 0.006736 0.346201 Li\n0.587314 0.178625 0.159412 Li\n0.307324 0.329004 0.297214 Li\n0.693479 0.170773 0.796266 Li\n0.587961 0.678509 0.339629 Li\n0.020529 0.494013 0.846201 Li\n-0.020529 0.505986 0.153799 Li\n0.412039 0.321490 0.660371 Li\n0.306521 0.829226 0.203734 Li\n0.692676 0.670995 0.702786 Li\n0.412685 0.821374 0.840587 Li\n0.021525 0.993263 0.653799 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.227544 0.076358 0.182008 O\n0.771907 0.423878 0.681663 O\n0.228093 0.576121 0.318337 O\n0.772456 0.923641 0.817992 O\n0.668507 0.438436 0.273647 F\n0.853174 0.292723 0.004025 F\n0.853226 0.792818 0.495413 F\n0.667933 0.938582 0.225870 F\n0.332067 0.061416 0.774130 F\n0.146774 0.207181 0.504587 F\n0.146826 0.707276 -0.004025 F\n0.331492 0.561563 0.726353 F\n",
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"formula_full": "Li12 Mn2 O4 F8",
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{
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"created_at": "2022-09-04T14:38:09.576973Z",
"updated_at": "2022-09-04T14:38:09.576999Z",
"structure_string": "Ba2 Y1 Ni3 O7\n1.0\n3.832488 0.000000 0.000000\n0.000000 3.855057 0.000000\n0.000000 0.000000 11.571836\nBa Y Ni O\n2 1 3 7\ndirect\n0.500000 0.500000 0.819804 Ba\n0.500000 0.500000 0.180204 Ba\n0.500000 0.500000 0.500005 Y\n0.000000 0.000000 0.653877 Ni\n0.000000 0.000000 0.346132 Ni\n0.000000 0.000000 -0.000008 Ni\n0.500000 0.000000 -0.000010 O\n0.000000 0.500000 0.623467 O\n0.000000 0.500000 0.376539 O\n0.500000 0.000000 0.621930 O\n0.500000 0.000000 0.378073 O\n0.000000 0.000000 0.834000 O\n0.000000 0.000000 0.165989 O\n",
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{
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"created_at": "2022-09-04T14:38:26.965204Z",
"updated_at": "2022-09-04T14:38:26.965218Z",
"structure_string": "Al1 Tl2 Cu3 Se4\n1.0\n3.963068 -0.000000 0.000000\n0.000000 3.963068 0.000000\n-0.000000 -0.000000 14.462881\nAl Tl Cu Se\n1 2 3 4\ndirect\n0.500000 0.500000 -0.000000 Al\n0.500000 0.000000 0.714163 Tl\n-0.000000 0.500000 0.285837 Tl\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n-0.000000 0.500000 0.894074 Se\n0.500000 0.000000 0.390700 Se\n0.500000 0.000000 0.105925 Se\n-0.000000 0.500000 0.609300 Se\n",
"nsites": 10,
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],
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"volume": 227.15267800501215,
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"formula_full": "Al1 Tl2 Cu3 Se4",
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},
{
"id": "jvasp-112347",
"created_at": "2022-09-04T14:38:26.419623Z",
"updated_at": "2022-09-04T14:38:26.419655Z",
"structure_string": "Sr3 Pr1 Mn4 O12\n1.0\n6.268074 -0.000000 -2.216099\n-3.134037 5.428311 -2.216099\n-0.000000 -0.000000 6.648296\nSr Pr Mn O\n3 1 4 12\ndirect\n0.499999 0.500000 -0.000000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.245752 0.245752 0.491504 O\n0.754247 0.754247 0.508496 O\n0.754247 0.000000 0.245752 O\n0.245752 0.491504 0.245752 O\n0.245752 0.000000 0.754248 O\n-0.000000 0.754247 0.245752 O\n0.508495 0.754247 0.754247 O\n-0.000000 0.245752 0.754248 O\n0.245752 0.754247 -0.000000 O\n0.491504 0.245752 0.245752 O\n0.754247 0.508496 0.754247 O\n0.754247 0.245752 -0.000000 O\n",
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{
"id": "jvasp-117374",
"created_at": "2022-09-04T14:38:26.422953Z",
"updated_at": "2022-09-04T14:38:26.422983Z",
"structure_string": "Pr3 Bi1 Ru4 O14\n1.0\n6.403417 0.000000 3.725869\n-4.285669 6.043086 0.000000\n0.010226 0.007252 7.347935\nPr Bi Ru O\n3 1 4 14\ndirect\n0.250000 0.375000 0.375000 Pr\n0.250000 0.875000 0.375000 Pr\n0.750001 0.375000 0.375000 Pr\n0.750001 0.375000 0.874999 Bi\n0.750001 0.875000 0.375000 Ru\n0.250001 0.875000 0.874999 Ru\n0.250001 0.375000 0.874999 Ru\n0.750001 0.875000 0.874999 Ru\n0.402476 0.201237 0.802876 O\n0.000015 0.795708 0.204277 O\n0.000015 0.204307 0.204277 O\n0.591417 0.795708 0.204277 O\n0.504116 0.548763 0.947122 O\n0.504116 0.955353 0.947122 O\n0.908585 0.954292 0.545722 O\n0.499986 0.954292 0.545722 O\n0.499986 0.545694 0.545722 O\n0.995886 0.794648 0.802876 O\n0.999914 0.499956 0.500130 O\n0.500087 0.250044 0.249869 O\n0.097525 0.548763 0.947122 O\n0.995886 0.201237 0.802876 O\n",
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"elements": [
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],
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]
}