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{
"id": "jvasp-119395",
"created_at": "2022-09-04T14:38:51.109790Z",
"updated_at": "2022-09-04T14:38:51.109822Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n4.944561 0.055108 2.774325\n1.625868 4.669932 2.774325\n0.023302 0.016757 5.666905\nLi Co O F\n2 4 7 1\ndirect\n0.500179 0.500178 -0.003495 Li\n0.883911 0.883912 0.867341 Li\n0.114621 0.114621 0.134326 Co\n0.492981 0.003000 0.492117 Co\n0.003000 0.492981 0.492117 Co\n0.501669 0.501669 0.506056 Co\n0.737143 0.737143 0.287016 O\n0.752575 0.290544 0.713629 O\n0.290543 0.752575 0.713629 O\n0.717238 0.248018 0.282913 O\n0.250732 0.250732 0.271852 O\n0.248018 0.717238 0.282913 O\n0.259974 0.259975 0.720900 O\n0.746829 0.746829 0.739256 F\n",
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{
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"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
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"density_atomic": 0.10139783154276713,
"volume": 138.0700137960558,
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"spacegroup": 74
},
{
"id": "jvasp-121330",
"created_at": "2022-09-04T14:38:54.572285Z",
"updated_at": "2022-09-04T14:38:54.572312Z",
"structure_string": "Tb2 Zn6 P6\n1.0\n4.004819 -0.000000 0.000000\n-2.002410 3.468275 0.000000\n-0.000000 -0.000000 19.911911\nTb Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333334 0.666668 0.750000 Zn\n0.666667 0.333334 0.250000 Zn\n0.333334 0.666668 0.128228 Zn\n0.666667 0.333334 0.871772 Zn\n0.666667 0.333334 0.628228 Zn\n0.333334 0.666668 0.371772 Zn\n0.333334 0.666668 0.583878 P\n0.666667 0.333334 0.416122 P\n0.666667 0.333334 0.083878 P\n0.333334 0.666668 0.916122 P\n0.333334 0.666668 0.250000 P\n0.666667 0.333334 0.750000 P\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "P-Tb-Zn",
"density": 5.380456492756665,
"density_atomic": 0.05061959604903815,
"volume": 276.5727325527723,
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"formula_full": "Tb2 Zn6 P6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 194
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{
"id": "jvasp-121980",
"created_at": "2022-09-04T14:38:54.565424Z",
"updated_at": "2022-09-04T14:38:54.565454Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n9.295169 0.005395 2.128230\n8.648948 3.405274 2.128230\n-0.014783 -0.002810 9.396114\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.359068 0.359067 0.001261 Nb\n0.640934 0.640931 -0.001262 Nb\n0.287456 0.287454 0.370293 Nb\n0.712547 0.712543 0.629706 Nb\n0.500001 0.499999 0.500000 Sn\n0.569134 0.569131 0.798239 Se\n0.430869 0.430866 0.201761 Se\n0.085019 0.085019 0.193061 Se\n0.914984 0.914979 0.806939 Se\n0.150258 0.150257 0.489476 Se\n0.849745 0.849740 0.510524 Se\n0.241683 0.241681 0.840342 Se\n0.758320 0.758316 0.159657 Se\n",
"nsites": 14,
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"elements": [
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"density": 6.790761419278295,
"density_atomic": 0.04712474901312188,
"volume": 297.0838103795885,
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"formula_full": "Nb5 Sn1 Se8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 12
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{
"id": "jvasp-58501",
"created_at": "2022-09-04T14:36:48.426371Z",
"updated_at": "2022-09-04T14:36:48.426402Z",
"structure_string": "Mn4 Al2 O8\n1.0\n5.176585 0.042849 2.918870\n1.724913 4.880936 2.918870\n0.060059 0.042849 5.942493\nMn Al O\n4 2 8\ndirect\n-0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.624993 0.624995 0.624994 Al\n0.375005 0.375007 0.375006 Al\n0.249943 0.750011 0.750009 O\n0.249990 0.249991 0.750056 O\n0.249989 0.750057 0.249990 O\n0.249983 0.249984 0.249983 O\n0.750008 0.750011 0.249944 O\n0.750056 0.249991 0.249990 O\n0.750009 0.249944 0.750010 O\n0.750015 0.750018 0.750017 O\n",
"nsites": 14,
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"elements": [
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"formula_anonymous": "AB2C4",
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{
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"created_at": "2022-09-04T14:36:59.566231Z",
"updated_at": "2022-09-04T14:36:59.566259Z",
"structure_string": "Si4 C2 N8\n1.0\n4.599168 0.000000 -1.629013\n0.000000 5.490048 0.000000\n0.046795 0.000000 7.439004\nSi C N\n4 2 8\ndirect\n0.232220 0.595833 0.596298 Si\n0.635920 0.404167 0.403702 Si\n0.732220 0.904167 0.596299 Si\n0.135920 0.095833 0.403702 Si\n0.485637 0.500000 0.000000 C\n0.985637 0.000000 0.000000 C\n0.405777 0.524317 0.828828 N\n0.576949 0.475683 0.171173 N\n0.360549 0.874665 0.545597 N\n0.814952 0.125335 0.454403 N\n0.860550 0.625336 0.545597 N\n0.314952 0.374665 0.454403 N\n0.076949 0.024317 0.171172 N\n0.905777 0.975683 0.828828 N\n",
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"chemical_system": "C-N-Si",
"density": 2.1912586219488746,
"density_atomic": 0.07436888383041433,
"volume": 188.25077477194137,
"volume_molar": 8.097661884683484,
"formula_full": "Si4 C2 N8",
"formula_reduced": "Si2CN4",
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"spacegroup": 41
},
{
"id": "jvasp-13285",
"created_at": "2022-09-04T14:36:58.565223Z",
"updated_at": "2022-09-04T14:36:58.565254Z",
"structure_string": "Mn2 In4 O8\n1.0\n6.434080 0.000000 0.000000\n3.217039 5.572077 0.000000\n3.217039 1.857358 5.253405\nMn In O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.125000 0.625001 0.624999 In\n0.625000 0.125000 0.624999 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625001 0.624999 In\n0.852654 0.382449 0.382449 O\n0.867551 0.867552 0.867550 O\n0.382449 0.382450 0.852653 O\n0.382449 0.852654 0.382449 O\n0.867551 0.397347 0.867550 O\n0.867551 0.867552 0.397346 O\n0.382449 0.382449 0.382449 O\n0.397346 0.867552 0.867550 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07433332964662905,
"volume": 188.34081651601207,
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"formula_full": "Mn2 In4 O8",
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{
"id": "jvasp-47528",
"created_at": "2022-09-04T14:37:04.568282Z",
"updated_at": "2022-09-04T14:37:04.568301Z",
"structure_string": "Al2 Co4 O8\n1.0\n-4.062497 4.056327 -0.008421\n4.062497 -0.008421 4.056327\n4.062497 4.056327 -0.008421\nAl Co O\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 -0.000000 Co\n0.123898 0.250000 0.126103 Co\n0.500001 0.500001 0.500000 Co\n0.876104 0.750001 0.873898 Co\n0.740038 0.028769 0.731195 O\n0.740038 0.471232 0.288731 O\n0.741584 0.476782 0.735200 O\n0.288020 0.023218 0.735200 O\n0.711982 0.976783 0.264801 O\n0.258417 0.523219 0.264801 O\n0.259964 0.971232 0.268806 O\n0.259964 0.528769 0.711270 O\n",
"nsites": 14,
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"volume": 133.68635854640806,
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"formula_full": "Al2 Co4 O8",
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{
"id": "jvasp-53580",
"created_at": "2022-09-04T14:37:04.669911Z",
"updated_at": "2022-09-04T14:37:04.669930Z",
"structure_string": "Ca2 Yb4 S8\n1.0\n6.810529 0.190702 -2.524667\n-3.240111 5.993443 -2.524667\n-0.110102 -0.190702 7.262584\nYb Ca S\n4 2 8\ndirect\n0.127857 0.750000 0.877856 Yb\n0.250000 0.627857 0.377856 Yb\n0.372143 0.250000 0.622142 Yb\n0.750000 0.872142 0.122142 Yb\n0.625000 0.375000 0.249999 Ca\n0.875000 0.125000 0.749999 Ca\n0.138014 0.158663 0.164488 S\n0.361986 0.526473 0.020649 S\n0.658663 0.638014 0.664487 S\n0.473527 0.994174 0.835511 S\n0.494175 0.973526 0.335511 S\n0.026474 0.861986 0.520649 S\n0.841338 0.505825 0.979349 S\n0.005825 0.341337 0.479350 S\n",
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],
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{
"id": "jvasp-48144",
"created_at": "2022-09-04T14:37:04.524225Z",
"updated_at": "2022-09-04T14:37:04.524258Z",
"structure_string": "Li3 P2 W1 O8\n1.0\n5.026553 -0.010643 -0.017046\n-1.962762 -4.629093 0.002664\n-0.020720 0.009361 -6.111829\nLi P W O\n3 2 1 8\ndirect\n0.169030 0.338927 0.277007 Li\n0.502524 0.004567 0.499789 Li\n0.836058 0.670255 0.722573 Li\n0.151849 0.355148 0.761272 P\n0.853301 0.654084 0.238302 P\n0.502574 0.004617 0.999787 W\n0.745508 0.761571 0.436995 O\n0.755067 0.752118 0.022368 O\n0.257968 0.694540 0.760373 O\n0.812328 0.248706 0.760211 O\n0.192827 0.760533 0.239369 O\n0.747185 0.314695 0.239189 O\n0.250095 0.257131 0.977204 O\n0.259641 0.247661 0.562580 O\n",
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{
"id": "jvasp-12090",
"created_at": "2022-09-04T14:37:04.412282Z",
"updated_at": "2022-09-04T14:37:04.412305Z",
"structure_string": "Nb2 Cr2 Se10\n1.0\n3.552150 0.000000 0.000000\n0.000000 8.291907 -4.067649\n0.000000 -0.071740 10.485808\nNb Cr Se\n2 2 10\ndirect\n0.750000 0.734959 0.637685 Nb\n0.250000 0.265041 0.362315 Nb\n0.250000 0.573961 0.897769 Cr\n0.750000 0.426039 0.102231 Cr\n0.750000 0.480964 0.363938 Se\n0.250000 0.638145 0.152117 Se\n0.250000 0.519036 0.636062 Se\n0.750000 0.163756 0.497448 Se\n0.250000 0.836244 0.502552 Se\n0.250000 0.977082 0.759056 Se\n0.250000 0.223028 0.084297 Se\n0.750000 0.022919 0.240944 Se\n0.750000 0.776972 0.915703 Se\n0.750000 0.361855 0.847883 Se\n",
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],
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"density_atomic": 0.0454820936290751,
"volume": 307.8134466318915,
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"formula_full": "Nb2 Cr2 Se10",
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"spacegroup": 11
},
{
"id": "jvasp-13305",
"created_at": "2022-09-04T14:36:50.548954Z",
"updated_at": "2022-09-04T14:36:50.548965Z",
"structure_string": "Zn4 Pt2 O8\n1.0\n6.138705 0.032240 0.109225\n3.097273 5.364634 0.000000\n3.167840 1.747469 4.960625\nZn Pt O\n4 2 8\ndirect\n0.976224 0.023777 0.976224 Zn\n0.273776 0.226224 0.273776 Zn\n0.125000 0.624999 0.625000 Zn\n0.625001 0.625000 0.124999 Zn\n0.625000 0.125000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.392640 0.375492 0.392640 O\n0.392640 0.839229 0.392640 O\n0.398955 0.374192 0.852659 O\n0.852660 0.374192 0.398954 O\n0.397341 0.875807 0.851046 O\n0.857361 0.410771 0.857360 O\n0.851046 0.875807 0.397341 O\n0.857360 0.874508 0.857360 O\n",
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"volume": 161.6024509240922,
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"formula_full": "Zn4 Pt2 O8",
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"spacegroup": 74
}
]
}