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{
"id": "jvasp-111341",
"created_at": "2022-09-04T14:38:49.811794Z",
"updated_at": "2022-09-04T14:38:49.811822Z",
"structure_string": "Sr1 Mn2 Bi1 O6\n1.0\n5.508288 -0.000043 -0.069223\n-2.754362 3.869422 2.788870\n-0.000634 0.000043 5.508723\nSr Mn Bi O\n1 2 1 6\ndirect\n0.028639 0.000002 0.971361 Sr\n0.782428 0.500009 0.717577 Mn\n0.282424 0.500009 0.217572 Mn\n0.488822 0.000022 0.511179 Bi\n0.541892 0.000000 0.938007 O\n0.061993 0.000001 0.458108 O\n0.541855 0.479894 0.458145 O\n0.061979 0.520124 0.938022 O\n0.542210 0.499968 0.957809 O\n0.042191 0.499968 0.457790 O\n",
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{
"id": "jvasp-117395",
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"updated_at": "2022-09-04T14:38:49.813849Z",
"structure_string": "Mg2 Ti1 Mn3 S8\n1.0\n6.313812 0.006439 3.637580\n2.101402 5.954444 3.637077\n0.010133 0.008691 7.289411\nMg Ti Mn S\n2 1 3 8\ndirect\n0.872473 0.872437 0.872207 Mg\n0.127534 0.127558 0.127793 Mg\n0.500001 0.500004 0.499994 Ti\n0.499997 0.499999 0.000001 Mn\n0.999996 0.499994 0.500008 Mn\n0.500003 0.000002 0.499999 Mn\n0.736950 0.736982 0.736682 S\n0.261415 0.261527 0.719491 S\n0.261469 0.719275 0.261584 S\n0.719230 0.261456 0.261622 S\n0.738522 0.280721 0.738421 S\n0.280774 0.738548 0.738371 S\n0.263046 0.263016 0.263325 S\n0.738589 0.738473 0.280510 S\n",
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{
"id": "jvasp-116553",
"created_at": "2022-09-04T14:38:49.816186Z",
"updated_at": "2022-09-04T14:38:49.816213Z",
"structure_string": "Ag10 Te2 P2 O8\n1.0\n7.008026 -0.000000 0.000000\n0.000000 7.008026 0.000000\n-0.000000 -0.000000 7.399950\nAg Te P O\n10 2 2 8\ndirect\n0.779941 0.720060 0.199709 Ag\n0.220059 0.720060 0.199709 Ag\n0.779941 0.279941 0.199709 Ag\n0.220059 0.279941 0.199709 Ag\n0.720060 0.779941 0.800291 Ag\n0.279941 0.779941 0.800291 Ag\n0.720060 0.220059 0.800291 Ag\n0.279941 0.220059 0.800291 Ag\n-0.000000 0.500000 0.464981 Ag\n0.500000 0.000000 0.535018 Ag\n0.500000 0.000000 0.019347 Te\n-0.000000 0.500000 -0.019347 Te\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.316462 0.379645 O\n0.500000 0.683539 0.379645 O\n0.816462 0.000000 0.379645 O\n0.183539 0.000000 0.379645 O\n-0.000000 0.183539 0.620355 O\n-0.000000 0.816462 0.620355 O\n0.683539 0.500000 0.620355 O\n0.316462 0.500000 0.620355 O\n",
"nsites": 22,
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"spacegroup": 129
},
{
"id": "jvasp-119645",
"created_at": "2022-09-04T14:38:50.324901Z",
"updated_at": "2022-09-04T14:38:50.324912Z",
"structure_string": "Ta1 Nb1 Cu3 O8\n1.0\n5.224224 0.001239 0.672442\n2.020361 4.866462 1.553497\n-0.005859 0.019609 6.029318\nTa Nb Cu O\n1 1 3 8\ndirect\n0.776717 0.464717 0.349240 Ta\n0.220623 0.537687 0.653130 Nb\n0.999973 0.001052 0.001204 Cu\n0.544909 0.925802 0.760043 Cu\n0.455655 0.075603 0.238354 Cu\n0.763148 0.800485 0.098408 O\n0.240728 0.197148 0.904105 O\n0.737890 0.255363 0.165317 O\n0.261699 0.748845 0.834718 O\n0.827491 0.683082 0.596021 O\n0.168286 0.313096 0.401090 O\n0.637359 0.262307 0.633668 O\n0.365514 0.734815 0.364703 O\n",
"nsites": 13,
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"elements": [
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"density_atomic": 0.08487974568471547,
"volume": 153.15785756814475,
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"formula_full": "Ta1 Nb1 Cu3 O8",
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"spacegroup": 1
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{
"id": "jvasp-119719",
"created_at": "2022-09-04T14:38:53.614407Z",
"updated_at": "2022-09-04T14:38:53.614424Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.963404 -0.006880 0.019671\n0.070327 5.402446 0.067525\n0.001736 0.014903 6.176528\nLi Fe Si O\n3 2 2 8\ndirect\n0.511202 0.663008 0.252256 Li\n0.506998 0.668030 0.751249 Li\n-0.000846 0.331930 0.748808 Li\n0.008724 0.827671 0.007778 Fe\n0.499411 0.174662 0.490352 Fe\n0.492282 0.167431 0.995357 Si\n0.004771 0.836160 0.505105 Si\n0.614606 0.877682 0.999458 O\n0.163795 0.148813 0.980843 O\n0.579736 0.316506 0.212860 O\n0.121400 0.705235 0.285180 O\n0.116777 0.119705 0.520051 O\n0.670262 0.839113 0.501312 O\n0.102935 0.677728 0.725665 O\n0.602033 0.315390 0.774190 O\n",
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"formula_full": "Li3 Fe2 Si2 O8",
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{
"id": "jvasp-117145",
"created_at": "2022-09-04T14:38:50.911551Z",
"updated_at": "2022-09-04T14:38:50.911580Z",
"structure_string": "K4 Cu2 P4 O14\n1.0\n8.130161 -0.000000 0.000000\n0.000000 8.130161 0.000000\n-0.000000 -0.000000 5.402458\nK Cu P O\n4 2 4 14\ndirect\n0.333986 0.833986 0.492932 K\n0.166014 0.333986 0.507069 K\n0.666014 0.166014 0.492932 K\n0.833986 0.666014 0.507069 K\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.366205 0.133795 0.980640 P\n0.133795 0.633795 0.019360 P\n0.633795 0.866205 0.980640 P\n0.866205 0.366205 0.019360 P\n0.133635 0.633635 0.741391 O\n0.366365 0.133635 0.258610 O\n0.204856 0.078019 0.855045 O\n0.295144 0.578019 0.144956 O\n0.795144 0.921980 0.855045 O\n0.704856 0.421981 0.144956 O\n-0.000000 0.500000 0.125327 O\n0.421981 0.295144 0.855045 O\n0.921980 0.204856 0.144956 O\n0.578019 0.704856 0.855045 O\n0.633635 0.866365 0.258610 O\n0.500000 0.000000 0.874673 O\n0.078019 0.795144 0.144956 O\n0.866365 0.366365 0.741391 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.06720808958524101,
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"formula_full": "K4 Cu2 P4 O14",
"formula_reduced": "K2CuP2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 113
},
{
"id": "jvasp-111349",
"created_at": "2022-09-04T14:38:49.823063Z",
"updated_at": "2022-09-04T14:38:49.823081Z",
"structure_string": "Na1 Bi3 Br2 O4\n1.0\n6.904504 0.030005 0.000000\n-4.645629 5.107955 0.000000\n-0.000000 -0.000000 5.604284\nNa Bi Br O\n1 3 2 4\ndirect\n0.344881 0.655117 0.500000 Na\n0.840743 0.159255 -0.000000 Bi\n0.161622 0.838377 -0.000000 Bi\n0.660554 0.339444 0.500000 Bi\n0.494601 0.505397 -0.000000 Br\n0.003002 0.996997 0.500000 Br\n0.505776 0.008479 0.756400 O\n0.991519 0.494222 0.243600 O\n0.991519 0.494222 0.756400 O\n0.505776 0.008479 0.243600 O\n",
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"volume": 198.43249665485683,
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"formula_full": "Na1 Bi3 Br2 O4",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 38
},
{
"id": "jvasp-121984",
"created_at": "2022-09-04T14:38:54.337294Z",
"updated_at": "2022-09-04T14:38:54.337319Z",
"structure_string": "Y1 Fe4 Cu3 O12\n1.0\n5.884224 0.003899 2.076573\n-2.943183 5.094601 2.078152\n0.002911 0.003918 6.239875\nY Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.999999 Y\n0.500000 -0.000000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.499999 Fe\n0.500001 0.000001 0.499999 Cu\n0.500001 0.500001 -0.000000 Cu\n0.000000 0.500000 0.499999 Cu\n0.522681 0.822674 0.299996 O\n0.477319 0.177327 0.700002 O\n0.822712 0.700032 0.477258 O\n0.177288 0.299968 0.522740 O\n0.177298 0.700031 0.122679 O\n0.300025 0.477348 0.822672 O\n0.300020 0.122699 0.177318 O\n0.699979 0.877300 0.822680 O\n0.122670 0.822674 0.700000 O\n0.699975 0.522652 0.177325 O\n0.822702 0.299970 0.877320 O\n0.877329 0.177326 0.299999 O\n",
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"formula_full": "Y1 Fe4 Cu3 O12",
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{
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"created_at": "2022-09-04T14:38:54.690519Z",
"updated_at": "2022-09-04T14:38:54.690546Z",
"structure_string": "La3 Nd1 Ga4 O12\n1.0\n7.832114 0.000000 0.000000\n0.000000 5.557832 0.009062\n-0.000000 -0.000548 5.531379\nLa Nd Ga O\n3 1 4 12\ndirect\n-0.000000 0.532743 0.993398 La\n0.500000 0.969574 0.493246 La\n0.500000 0.466381 0.007839 La\n-0.000000 0.041294 0.509629 Nd\n0.249032 0.501908 0.499753 Ga\n0.751369 0.999273 0.000582 Ga\n0.750968 0.501908 0.499753 Ga\n0.248630 0.999273 0.000582 Ga\n0.710123 0.713757 0.214220 O\n0.288410 0.215060 0.284124 O\n0.289876 0.713757 0.214220 O\n0.711590 0.215060 0.284124 O\n0.791942 0.281544 0.780974 O\n-0.000000 0.986257 0.082818 O\n0.500000 0.012266 0.926676 O\n0.500000 0.513569 0.574522 O\n0.793481 0.786979 0.713375 O\n-0.000000 0.480864 0.425815 O\n0.206518 0.786979 0.713375 O\n0.208058 0.281544 0.780974 O\n",
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"volume": 240.77860938355303,
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"formula_full": "La3 Nd1 Ga4 O12",
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{
"id": "jvasp-119666",
"created_at": "2022-09-04T14:38:50.354520Z",
"updated_at": "2022-09-04T14:38:50.354529Z",
"structure_string": "Al2 Cu2 Sn2 S8\n1.0\n6.331062 0.008301 -3.560649\n-2.093230 5.893746 -3.693614\n0.007673 -0.008301 7.263643\nAl Cu Sn S\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000001 Al\n0.384153 0.634153 0.750000 Cu\n0.615847 0.365847 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.500000 Sn\n0.239251 0.737158 0.997905 S\n0.239251 0.241347 0.502095 S\n0.227913 0.749973 0.477941 S\n0.772032 0.749973 0.022060 S\n0.760748 0.262843 0.002095 S\n0.760748 0.758654 0.497906 S\n0.772087 0.250028 0.522059 S\n0.227968 0.250028 0.977940 S\n",
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"formula_full": "Al2 Cu2 Sn2 S8",
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{
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"created_at": "2022-09-04T14:38:54.193553Z",
"updated_at": "2022-09-04T14:38:54.193571Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
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"volume": 208.90070120946484,
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"formula_full": "Li6 Ti4 Mn2 O12",
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"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-117019",
"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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}
]
}