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{
"id": "jvasp-116739",
"created_at": "2022-09-04T14:38:33.228814Z",
"updated_at": "2022-09-04T14:38:33.228839Z",
"structure_string": "Ba6 Ru6 N10\n1.0\n6.213642 0.103457 -1.982053\n-2.271737 7.446985 -1.991505\n-0.660500 -0.133047 9.040008\nBa Ru N\n6 6 10\ndirect\n0.742031 0.413640 0.597976 Ba\n0.257969 0.586360 0.402024 Ba\n0.654366 0.882165 0.870482 Ba\n0.345633 0.117836 0.129518 Ba\n0.711128 0.689692 0.221703 Ba\n0.288871 0.310308 0.778297 Ba\n0.939563 0.169847 0.316993 Ru\n0.257603 0.004240 0.432894 Ru\n0.060437 0.830154 0.683007 Ru\n0.100713 0.661438 0.019895 Ru\n0.899286 0.338563 0.980105 Ru\n0.742396 -0.004240 0.567107 Ru\n0.189357 0.755429 0.870576 N\n0.817811 0.162173 0.772877 N\n0.182188 0.837828 0.227123 N\n0.723087 0.739425 0.551903 N\n0.276913 0.260576 0.448097 N\n0.759261 0.541280 0.917783 N\n0.240739 0.458721 0.082217 N\n0.276544 0.953212 0.627291 N\n0.723456 0.046789 0.372709 N\n0.810643 0.244571 0.129424 N\n",
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{
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"structure_string": "Mn2 C2 O6\n1.0\n4.360545 -0.020148 3.916403\n1.734284 4.000878 3.916403\n-0.030848 -0.020148 5.861025\nMn C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n0.750000 0.750000 0.749999 C\n0.250000 0.250000 0.250000 C\n0.479930 0.020070 0.749999 O\n0.750000 0.479929 0.020070 O\n0.979930 0.249999 0.520069 O\n0.520070 0.979930 0.249999 O\n0.249999 0.520070 0.979929 O\n0.020070 0.750000 0.479929 O\n",
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"formula_full": "Mn2 C2 O6",
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"spacegroup": 167
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{
"id": "jvasp-116740",
"created_at": "2022-09-04T14:38:44.276919Z",
"updated_at": "2022-09-04T14:38:44.276943Z",
"structure_string": "Sr8 Sn2 N8\n1.0\n6.325447 -0.012103 1.204119\n2.093512 5.784635 2.083754\n0.033903 0.002641 9.586341\nSr Sn N\n8 2 8\ndirect\n0.773338 0.576300 0.175404 Sr\n0.226662 0.423699 0.824595 Sr\n0.740226 0.230109 0.979592 Sr\n0.259774 0.769891 0.020407 Sr\n0.727835 0.487696 0.569865 Sr\n0.272165 0.512304 0.430135 Sr\n0.228733 0.957600 0.609272 Sr\n0.771267 0.042400 0.390727 Sr\n0.286188 0.150672 0.243535 Sn\n0.713812 0.849328 0.756464 Sn\n0.979865 0.700579 0.607375 N\n0.020135 0.299420 0.392625 N\n0.897569 0.831842 0.924087 N\n0.102431 0.168157 0.075912 N\n0.512243 0.628596 0.805943 N\n0.487757 0.371403 0.194057 N\n0.496728 0.818911 0.366550 N\n0.503272 0.181089 0.633450 N\n",
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"elements": [
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"density_atomic": 0.05131921556916621,
"volume": 350.7458132468966,
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"formula_full": "Sr8 Sn2 N8",
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"spacegroup": 2
},
{
"id": "jvasp-116741",
"created_at": "2022-09-04T14:38:44.750276Z",
"updated_at": "2022-09-04T14:38:44.750295Z",
"structure_string": "Mg6 Fe4 N8\n1.0\n6.097328 0.002665 -0.031160\n-4.675093 5.926473 -0.000001\n0.004390 0.003463 5.090568\nMg Fe N\n6 4 8\ndirect\n0.229927 0.985878 0.048503 Mg\n0.770072 0.755950 0.451497 Mg\n0.770072 0.014121 0.951497 Mg\n0.229927 0.244048 0.548503 Mg\n-0.000000 0.604981 0.750000 Mg\n-0.000000 0.395018 0.250000 Mg\n0.594790 0.423554 0.106204 Fe\n0.405210 0.828764 0.393797 Fe\n0.594790 0.171234 0.606204 Fe\n0.405209 0.576444 0.893797 Fe\n0.312267 0.740744 0.052632 N\n0.212377 0.937982 0.516765 N\n0.787622 0.725604 0.983236 N\n0.787622 0.062016 0.483236 N\n0.212378 0.274394 0.016765 N\n0.687732 0.259254 0.947369 N\n0.312267 0.571522 0.552632 N\n0.687732 0.428476 0.447369 N\n",
"nsites": 18,
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"density": 4.342873545719308,
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"formula_full": "Mg6 Fe4 N8",
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{
"id": "jvasp-116742",
"created_at": "2022-09-04T14:38:45.349536Z",
"updated_at": "2022-09-04T14:38:45.349557Z",
"structure_string": "Ba6 Sc4 N8\n1.0\n7.619415 0.110699 -0.370405\n-6.276085 7.390182 -0.000000\n-0.007006 -0.005949 6.442785\nBa Sc N\n6 4 8\ndirect\n0.229405 0.962906 0.075724 Ba\n0.770594 0.733500 0.424276 Ba\n0.770594 0.037094 0.924276 Ba\n0.229406 0.266500 0.575724 Ba\n-0.000001 0.596370 0.750001 Ba\n-0.000000 0.403630 0.250000 Ba\n0.563584 0.394968 0.079384 Sc\n0.436415 0.831383 0.420616 Sc\n0.563584 0.168616 0.579384 Sc\n0.436415 0.605032 0.920616 Sc\n0.364118 0.748002 0.100285 N\n0.245080 0.913597 0.504853 N\n0.754919 0.668517 -0.004854 N\n0.754920 0.086403 0.495147 N\n0.245080 0.331483 0.004853 N\n0.635882 0.251998 0.899715 N\n0.364117 0.616117 0.600285 N\n0.635882 0.383883 0.399715 N\n",
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"formula_full": "Ba6 Sc4 N8",
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"spacegroup": 15
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{
"id": "jvasp-116743",
"created_at": "2022-09-04T14:38:44.812157Z",
"updated_at": "2022-09-04T14:38:44.812184Z",
"structure_string": "Sr6 Al2 N6\n1.0\n7.590205 0.000029 0.000000\n-3.795124 6.573255 0.000000\n-0.000000 -0.000000 5.381290\nSr Al N\n6 2 6\ndirect\n0.924647 0.641604 0.250000 Sr\n0.716956 0.075356 0.250000 Sr\n0.358396 0.283042 0.250000 Sr\n0.075354 0.358397 0.750000 Sr\n0.283044 0.924645 0.750000 Sr\n0.641604 0.716959 0.750000 Sr\n0.666667 0.333334 0.750000 Al\n0.333334 0.666667 0.250000 Al\n0.895863 0.591045 0.750000 N\n0.695181 0.104138 0.750000 N\n0.408958 0.304819 0.750000 N\n0.104138 0.408956 0.250000 N\n0.304820 0.895863 0.250000 N\n0.591042 0.695182 0.250000 N\n",
"nsites": 14,
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"spacegroup": 176
},
{
"id": "jvasp-116744",
"created_at": "2022-09-04T14:38:51.257608Z",
"updated_at": "2022-09-04T14:38:51.257627Z",
"structure_string": "Ca8 Rh2 N8\n1.0\n5.964988 -0.014192 1.293118\n1.577244 5.258071 2.302250\n0.024226 0.032707 8.665377\nCa Rh N\n8 2 8\ndirect\n0.787321 0.586725 0.153525 Ca\n0.212679 0.413275 0.846475 Ca\n0.720500 0.213324 0.986803 Ca\n0.279500 0.786677 0.013198 Ca\n0.731567 0.476729 0.573102 Ca\n0.268434 0.523272 0.426899 Ca\n0.215225 0.956459 0.619512 Ca\n0.784775 0.043542 0.380489 Ca\n0.289630 0.145877 0.240781 Rh\n0.710370 0.854124 0.759220 Rh\n0.982999 0.676525 0.619231 N\n0.017001 0.323475 0.380769 N\n0.947073 0.857617 0.884443 N\n0.052928 0.142384 0.115557 N\n0.509357 0.618833 0.793722 N\n0.490643 0.381167 0.206279 N\n0.531400 0.833069 0.326198 N\n0.468600 0.166932 0.673803 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.906112958170119,
"density_atomic": 0.06631550151410878,
"volume": 271.4297500437429,
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"formula_full": "Ca8 Rh2 N8",
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},
{
"id": "jvasp-116745",
"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04493855381874042,
"volume": 311.5365050791126,
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"formula_full": "Y2 Mg2 Mo2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-116746",
"created_at": "2022-09-04T14:38:43.419193Z",
"updated_at": "2022-09-04T14:38:43.419228Z",
"structure_string": "Li12 Cu4 N8\n1.0\n4.945038 -0.000000 -3.297527\n0.000000 7.242666 0.000000\n0.001913 0.000000 6.593505\nLi Cu N\n12 4 8\ndirect\n0.258294 0.997327 0.911698 Li\n0.340489 0.720900 0.170318 Li\n0.340488 0.779101 0.670319 Li\n0.659511 0.279101 0.829682 Li\n0.258304 0.997363 0.346696 Li\n0.741697 0.497363 0.153304 Li\n0.659512 0.220899 0.329682 Li\n0.258303 0.502637 0.846696 Li\n0.258294 0.502674 0.411698 Li\n0.741706 0.002673 0.088302 Li\n0.741706 0.497327 0.588302 Li\n0.741696 0.002637 0.653304 Li\n0.851515 0.801755 0.425631 Cu\n0.148485 0.301755 0.074369 Cu\n0.148485 0.198245 0.574369 Cu\n0.851515 0.698246 0.925631 Cu\n0.009708 0.750012 0.254732 N\n0.453402 0.042742 0.726713 N\n0.546598 0.542742 0.773288 N\n0.546598 0.957259 0.273287 N\n0.453402 0.457259 0.226713 N\n0.990292 0.249988 0.745268 N\n0.009707 0.749988 0.754733 N\n0.990292 0.250012 0.245268 N\n",
"nsites": 24,
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],
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"volume": 236.19377456031447,
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"formula_full": "Li12 Cu4 N8",
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"spacegroup": 64
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{
"id": "jvasp-116747",
"created_at": "2022-09-04T14:38:45.037359Z",
"updated_at": "2022-09-04T14:38:45.037386Z",
"structure_string": "Mn4 Ru2 N6\n1.0\n5.171980 -0.003047 0.000000\n-2.927473 4.662614 0.000000\n-0.000000 -0.000000 4.922124\nMn Ru N\n4 2 6\ndirect\n0.357107 0.384761 0.520162 Mn\n0.642893 0.027654 0.520162 Mn\n0.642893 0.615238 0.020162 Mn\n0.357107 0.972344 0.020162 Mn\n0.000000 0.641664 0.443482 Ru\n0.000000 0.358336 0.943481 Ru\n0.331487 0.275093 0.881365 N\n0.668513 0.943606 0.881365 N\n0.668513 0.724905 0.381366 N\n0.331487 0.056393 0.381366 N\n0.000000 0.711181 0.841461 N\n0.000000 0.288818 0.341461 N\n",
"nsites": 12,
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],
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"density": 7.0804913345409455,
"density_atomic": 0.10113537025948299,
"volume": 118.65285081976369,
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"formula_full": "Mn4 Ru2 N6",
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"spacegroup": 36
},
{
"id": "jvasp-116748",
"created_at": "2022-09-04T14:38:44.884794Z",
"updated_at": "2022-09-04T14:38:44.884810Z",
"structure_string": "La1 Mg2 Cr3 S8\n1.0\n6.419141 0.001875 3.965031\n2.215232 6.023481 3.968186\n0.006548 0.001890 7.545143\nLa Mg Cr S\n1 2 3 8\ndirect\n0.500004 0.500014 0.499987 La\n0.875883 0.875894 0.875896 Mg\n0.124112 0.124107 0.124101 Mg\n0.499999 0.499993 0.000002 Cr\n0.000001 0.499997 0.500003 Cr\n0.500000 0.999995 0.500007 Cr\n0.737695 0.737639 0.737703 S\n0.237412 0.237362 0.723475 S\n0.237370 0.723473 0.237360 S\n0.723476 0.237363 0.237409 S\n0.762627 0.276527 0.762633 S\n0.276521 0.762633 0.762596 S\n0.262304 0.262347 0.262309 S\n0.762600 0.762646 0.276524 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04802446828106377,
"volume": 291.5180636267503,
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"formula_full": "La1 Mg2 Cr3 S8",
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},
{
"id": "jvasp-116749",
"created_at": "2022-09-04T14:38:44.561896Z",
"updated_at": "2022-09-04T14:38:44.561916Z",
"structure_string": "Sr6 Sb6 N10\n1.0\n6.060395 -0.030765 -0.897955\n-0.842122 7.304043 -1.374948\n-0.423389 -0.110699 10.314583\nSr Sb N\n6 6 10\ndirect\n0.726914 0.374519 0.537661 Sr\n0.273087 0.625480 0.462339 Sr\n0.734297 0.891317 0.947292 Sr\n0.265704 0.108682 0.052708 Sr\n0.730227 0.811783 0.266651 Sr\n0.269774 0.188215 0.733349 Sr\n0.799910 0.282402 0.226426 Sb\n0.266213 0.081119 0.376016 Sb\n0.200091 0.717596 0.773574 Sb\n0.220456 0.601752 0.083276 Sb\n0.779545 0.398246 0.916724 Sb\n0.733788 0.918880 0.623984 Sb\n0.351968 0.776455 0.977826 N\n-0.000236 0.925074 0.788817 N\n0.000236 0.074926 0.211182 N\n0.709861 0.685250 0.481298 N\n0.290140 0.314749 0.518702 N\n0.882148 0.638247 0.062931 N\n0.117853 0.361752 0.937069 N\n0.444363 0.875986 0.705565 N\n0.555638 0.124013 0.294435 N\n0.648033 0.223543 0.022174 N\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.124051269396999,
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"volume_molar": 12.386745335464495,
"formula_full": "Sr6 Sb6 N10",
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"formula_anonymous": "A3B3C5",
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"spacegroup": 2
}
]
}