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"results": [
{
"id": "jvasp-38029",
"created_at": "2022-09-04T14:38:10.967204Z",
"updated_at": "2022-09-04T14:38:10.967226Z",
"structure_string": "Sn2 Cl2 F2\n1.0\n4.031116 0.000000 0.000000\n0.000000 4.031116 0.000000\n0.000000 0.000000 7.301208\nSn Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.796302 Sn\n0.000000 0.500000 0.203698 Sn\n0.000000 0.500000 0.650599 Cl\n0.500000 0.000000 0.349402 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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{
"id": "jvasp-46047",
"created_at": "2022-09-04T14:38:10.965304Z",
"updated_at": "2022-09-04T14:38:10.965329Z",
"structure_string": "Li8 B4 O10\n1.0\n4.883961 0.043999 -0.033915\n1.875201 6.656542 -0.106514\n2.383953 2.839550 5.845890\nLi B O\n8 4 10\ndirect\n0.976204 0.425695 0.204204 Li\n0.511292 0.686341 0.974895 Li\n0.793659 0.329342 0.663020 Li\n0.015360 0.031184 0.306696 Li\n0.984639 0.968816 0.693304 Li\n0.206341 0.670657 0.336980 Li\n0.488708 0.313659 0.025105 Li\n0.023795 0.574305 0.795795 Li\n0.883794 0.860942 0.083273 B\n0.453083 0.275153 0.467332 B\n0.116206 0.139058 0.916727 B\n0.546916 0.724847 0.532668 B\n0.212204 0.228698 0.660160 O\n0.741087 0.201547 0.483832 O\n0.787796 0.771302 0.339840 O\n0.133949 0.277029 0.006952 O\n0.625221 0.586499 0.734613 O\n0.791316 0.102608 0.962623 O\n0.208684 0.897392 0.037376 O\n0.374778 0.413500 0.265386 O\n0.866051 0.722971 0.993048 O\n0.258912 0.798453 0.516168 O\n",
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],
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"volume": 191.39285702408228,
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"formula_full": "Li8 B4 O10",
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"formula_anonymous": "A2B4C5",
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"spacegroup": 2
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{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
"nsites": 26,
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-Na-O-Si",
"density": 2.99720863419955,
"density_atomic": 0.08501648910973938,
"volume": 305.8230264771246,
"volume_molar": 7.083497358055582,
"formula_full": "Na6 Mn2 Si2 C2 O14",
"formula_reduced": "Na3MnSiCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
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{
"id": "jvasp-36979",
"created_at": "2022-09-04T14:38:10.959781Z",
"updated_at": "2022-09-04T14:38:10.959805Z",
"structure_string": "Na2 Mo2 O6\n1.0\n-4.736243 0.000000 2.724550\n-3.151778 4.463348 0.000000\n-4.734243 0.001413 -2.750889\nNa Mo O\n2 2 6\ndirect\n0.255712 0.255712 0.232864 Na\n0.755712 0.755712 0.732864 Na\n0.005700 0.005699 0.982901 Mo\n0.505700 0.505700 0.482901 Mo\n0.711184 0.800212 0.232913 O\n0.255690 0.711185 0.232913 O\n0.800211 0.255691 0.232913 O\n0.755690 0.300212 0.732913 O\n0.300212 0.211184 0.732913 O\n0.211184 0.755691 0.732913 O\n",
"nsites": 10,
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"elements": [
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"density": 4.791056972445026,
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"volume": 115.71159178104524,
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"formula_full": "Na2 Mo2 O6",
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"spacegroup": 167
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{
"id": "jvasp-28951",
"created_at": "2022-09-04T14:38:10.952944Z",
"updated_at": "2022-09-04T14:38:10.952968Z",
"structure_string": "Mo2 W2 Se8\n1.0\n3.327482 0.000006 0.000001\n-1.663736 2.881708 -0.000028\n0.000013 -0.000314 35.258607\nMo W Se\n2 2 8\ndirect\n0.333307 0.666616 0.094787 Mo\n0.666692 0.333387 0.656671 Mo\n0.333323 0.666645 0.469498 W\n0.666676 0.333358 0.281960 W\n0.333347 0.666696 0.329676 Se\n0.333361 0.666723 0.704081 Se\n0.666638 0.333280 0.047377 Se\n0.666652 0.333307 0.421782 Se\n0.666646 0.333298 0.142254 Se\n0.666663 0.333330 0.517217 Se\n0.333336 0.666673 0.234241 Se\n0.333353 0.666705 0.609204 Se\n",
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],
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"density": 5.850824565094291,
"density_atomic": 0.03549359232924337,
"volume": 338.08919335880046,
"volume_molar": 16.96683926534628,
"formula_full": "Mo2 W2 Se8",
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"formula_anonymous": "ABC4",
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"spacegroup": 164
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{
"id": "jvasp-10251",
"created_at": "2022-09-04T14:38:10.951033Z",
"updated_at": "2022-09-04T14:38:10.951065Z",
"structure_string": "K4 S2 O6\n1.0\n2.982046 -5.165055 -0.000000\n2.982046 5.165055 -0.000000\n0.000000 0.000000 6.895519\nK S O\n4 2 6\ndirect\n0.666668 0.333334 0.672309 K\n0.333334 0.666668 0.327691 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666668 0.333334 0.175933 S\n0.333334 0.666668 0.824067 S\n0.197239 0.394478 0.733767 O\n0.605524 0.802763 0.733767 O\n0.197239 0.802762 0.733767 O\n0.802762 0.197239 0.266233 O\n0.802763 0.605524 0.266233 O\n0.394478 0.197239 0.266233 O\n",
"nsites": 12,
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"elements": [
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"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.4743632778110727,
"density_atomic": 0.05649304733925882,
"volume": 212.4155195228921,
"volume_molar": 10.65996798479487,
"formula_full": "K4 S2 O6",
"formula_reduced": "K2SO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-21263",
"created_at": "2022-09-04T14:38:10.948726Z",
"updated_at": "2022-09-04T14:38:10.948756Z",
"structure_string": "Na12 Mn2 S8\n1.0\n4.474089 -7.749349 0.000000\n4.474089 7.749349 -0.000000\n0.000000 -0.000000 6.917682\nNa Mn S\n12 2 8\ndirect\n0.531668 0.063336 0.367474 Na\n0.063336 0.531668 0.867474 Na\n0.936665 0.468332 0.367474 Na\n0.531668 0.468332 0.367474 Na\n0.854235 0.145765 0.036917 Na\n0.708470 0.854235 0.536917 Na\n0.468332 0.936665 0.867474 Na\n0.854235 0.708470 0.036917 Na\n0.291530 0.145765 0.036917 Na\n0.145765 0.854235 0.536917 Na\n0.468332 0.531668 0.867474 Na\n0.145765 0.291530 0.536917 Na\n0.666667 0.333333 0.750918 Mn\n0.333333 0.666667 0.250918 Mn\n0.813537 0.627074 0.641936 S\n0.186463 0.372926 0.141936 S\n0.627074 0.813537 0.141936 S\n0.333333 0.666667 0.597599 S\n0.666667 0.333333 0.097599 S\n0.186463 0.813537 0.141936 S\n0.813537 0.186463 0.641936 S\n0.372926 0.186463 0.641936 S\n",
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"volume": 479.6897392732449,
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"formula_full": "Na12 Mn2 S8",
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"spacegroup": 186
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{
"id": "jvasp-12535",
"created_at": "2022-09-04T14:38:10.946337Z",
"updated_at": "2022-09-04T14:38:10.946367Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.238563 -0.047501\n7.365834 0.000000 0.000000\n0.000000 -2.908304 -8.498867\nK Zn Br\n4 2 8\ndirect\n0.230612 0.750000 0.429380 K\n0.769388 0.250000 0.570620 K\n0.283072 0.750000 0.948663 K\n0.716928 0.250000 0.051337 K\n0.718092 0.750000 0.796728 Zn\n0.281908 0.250000 0.203272 Zn\n0.899851 0.750000 0.075590 Br\n0.100149 0.250000 0.924410 Br\n0.916857 0.750000 0.624831 Br\n0.083143 0.250000 0.375169 Br\n0.493440 0.005715 0.736570 Br\n0.506561 0.505715 0.263430 Br\n0.506561 0.994284 0.263430 Br\n0.493440 0.494284 0.736570 Br\n",
"nsites": 14,
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],
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"formula_full": "K4 Zn2 Br8",
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{
"id": "jvasp-12235",
"created_at": "2022-09-04T14:38:10.946285Z",
"updated_at": "2022-09-04T14:38:10.946305Z",
"structure_string": "Ti2 Mn2 O6\n1.0\n4.600812 0.021729 3.041703\n1.646598 4.296121 3.041703\n0.031439 0.021729 5.515291\nTi Mn O\n2 2 6\ndirect\n0.499670 0.499670 0.499669 Ti\n-0.000330 -0.000330 -0.000330 Ti\n0.780329 0.780329 0.780327 Mn\n0.280329 0.280329 0.280328 Mn\n0.611187 0.218517 0.856656 O\n0.218517 0.856657 0.611186 O\n0.856657 0.611187 0.218516 O\n0.356657 0.718517 0.111186 O\n0.111187 0.356657 0.718516 O\n0.718517 0.111187 0.356656 O\n",
"nsites": 10,
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"formula_full": "Ti2 Mn2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-12216",
"created_at": "2022-09-04T14:38:10.940221Z",
"updated_at": "2022-09-04T14:38:10.940241Z",
"structure_string": "Li4 Ni2 O4\n1.0\n3.123546 -0.000000 0.000000\n-1.561773 2.705070 -0.000000\n-0.000000 -0.000000 9.942119\nLi Ni O\n4 2 4\ndirect\n0.666666 0.333332 0.176901 Li\n0.333335 0.666667 0.823099 Li\n0.333335 0.666667 0.323100 Li\n0.666666 0.333332 0.676901 Li\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333335 0.666667 0.617603 O\n0.666666 0.333332 0.882397 O\n0.333335 0.666667 0.117603 O\n0.666666 0.333332 0.382397 O\n",
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{
"id": "jvasp-14768",
"created_at": "2022-09-04T14:38:10.937669Z",
"updated_at": "2022-09-04T14:38:10.937692Z",
"structure_string": "Sc2 Fe4\n1.0\n4.235114 -0.000000 2.445144\n1.411705 3.992903 2.445144\n-0.000000 -0.000000 4.890287\nSc Fe\n2 4\ndirect\n0.125000 0.125000 0.125000 Sc\n0.874998 0.874999 0.875000 Sc\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.499999 0.500000 -0.000000 Fe\n0.499999 0.500000 0.500000 Fe\n",
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"formula_full": "Sc2 Fe4",
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"spacegroup": 227
},
{
"id": "jvasp-20590",
"created_at": "2022-09-04T14:38:10.935000Z",
"updated_at": "2022-09-04T14:38:10.935028Z",
"structure_string": "Hf1 Ir3\n1.0\n3.968854 0.000000 -0.000000\n0.000000 3.968854 -0.000000\n-0.000000 0.000000 3.968854\nHf Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.499999 0.499999 Ir\n0.499999 0.499999 0.000000 Ir\n0.499999 0.000000 0.499999 Ir\n",
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"formula_full": "Hf1 Ir3",
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}
]
}