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{
"id": "jvasp-57682",
"created_at": "2022-09-04T14:38:29.798942Z",
"updated_at": "2022-09-04T14:38:29.798978Z",
"structure_string": "Pr6 Te8\n1.0\n7.839091 -0.000000 -2.771537\n-3.919545 6.788852 -2.771537\n0.000000 0.000000 8.314611\nPr Te\n6 8\ndirect\n0.750000 0.875000 0.124999 Pr\n0.625000 0.375000 0.250000 Pr\n0.875000 0.125000 0.750000 Pr\n0.125000 0.750000 0.875000 Pr\n0.375000 0.250000 0.625000 Pr\n0.250000 0.625000 0.375000 Pr\n0.650257 0.650257 0.650256 Te\n0.349743 0.500000 -0.000000 Te\n0.500000 0.000000 0.349743 Te\n0.000000 0.349743 0.500000 Te\n0.500000 -0.000000 0.849743 Te\n0.000000 0.849743 0.500000 Te\n0.150257 0.150257 0.150257 Te\n0.849743 0.500000 -0.000000 Te\n",
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"volume": 442.4905319527879,
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{
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"updated_at": "2022-09-04T14:38:12.976871Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.224967 -0.020381 -0.091498\n3.094833 5.401169 -0.091498\n3.031892 1.750464 4.951059\nCa Mn O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.987800 0.987800 0.012199 Mn\n0.262200 0.262200 0.237800 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.408596 0.408596 0.331734 O\n0.414604 0.848446 0.368475 O\n0.408596 0.408595 0.851075 O\n0.848446 0.414604 0.368475 O\n0.401554 0.835396 0.881524 O\n0.835397 0.401554 0.881524 O\n0.841404 0.841404 0.398924 O\n0.841404 0.841404 0.918265 O\n",
"nsites": 14,
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],
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"density": 4.209854423005591,
"density_atomic": 0.08294692669287461,
"volume": 168.7826247238482,
"volume_molar": 7.260233742351929,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-34448",
"created_at": "2022-09-04T14:38:29.817891Z",
"updated_at": "2022-09-04T14:38:29.817907Z",
"structure_string": "Mn2 Cr2 F10\n1.0\n5.010897 0.008483 1.853339\n1.020538 4.905880 1.853339\n-0.005322 -0.004337 7.397320\nMn Cr F\n2 2 10\ndirect\n0.534896 0.465105 0.750000 Mn\n0.465106 0.534894 0.250000 Mn\n0.000000 0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.205181 0.282204 0.368598 F\n0.717797 0.794819 0.131402 F\n0.794821 0.717795 0.631402 F\n0.282205 0.205179 0.868598 F\n0.902611 0.097389 0.750000 F\n0.097390 0.902610 0.250000 F\n0.722483 0.321166 0.036202 F\n0.678834 0.277517 0.463798 F\n0.277519 0.678833 0.963798 F\n0.321167 0.722482 0.536202 F\n",
"nsites": 14,
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"Cr",
"F"
],
"chemical_system": "Cr-F-Mn",
"density": 3.6874476066716855,
"density_atomic": 0.07698076317175775,
"volume": 181.8636166124193,
"volume_molar": 7.8229164168761685,
"formula_full": "Mn2 Cr2 F10",
"formula_reduced": "MnCrF5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
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{
"id": "jvasp-54707",
"created_at": "2022-09-04T14:38:12.998439Z",
"updated_at": "2022-09-04T14:38:12.998457Z",
"structure_string": "Tm2 H6 O6\n1.0\n3.105226 -5.378409 0.000000\n3.105226 5.378409 -0.000000\n0.000000 -0.000000 3.466322\nTm H O\n2 6 6\ndirect\n0.333334 0.666668 0.750000 Tm\n0.666668 0.333334 0.250000 Tm\n0.274930 0.142184 0.750000 H\n0.857817 0.132746 0.750000 H\n0.867256 0.725072 0.750000 H\n0.725072 0.857817 0.250000 H\n0.142185 0.867255 0.250000 H\n0.132746 0.274930 0.250000 H\n0.395536 0.085022 0.750000 O\n0.914979 0.310515 0.750000 O\n0.689487 0.604465 0.750000 O\n0.604465 0.914979 0.250000 O\n0.085022 0.689487 0.250000 O\n0.310514 0.395537 0.250000 O\n",
"nsites": 14,
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"elements": [
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"H",
"O"
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"density": 6.309129219959282,
"density_atomic": 0.12091553385020151,
"volume": 115.78330388338824,
"volume_molar": 4.980452526025847,
"formula_full": "Tm2 H6 O6",
"formula_reduced": "Tm(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-45906",
"created_at": "2022-09-04T14:38:10.662294Z",
"updated_at": "2022-09-04T14:38:10.662317Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.861885 1.606229 4.654204\n-2.861885 4.923436 -0.037035\n-2.861885 -1.606229 -4.654204\nLi Mn Co O\n2 2 2 8\ndirect\n0.749999 0.125318 0.624681 Li\n0.249998 0.874683 0.375317 Li\n0.499998 0.500001 -0.000001 Mn\n-0.000001 0.500000 0.499999 Mn\n0.499999 0.000000 -0.000000 Co\n-0.000001 0.500001 -0.000000 Co\n0.527864 0.737805 0.790060 O\n0.972131 0.737806 0.234327 O\n0.973263 0.286427 0.240308 O\n0.526733 0.732957 0.240308 O\n0.473264 0.267045 0.759690 O\n0.026733 0.713574 0.759690 O\n0.027866 0.262196 0.765670 O\n0.472133 0.262196 0.209937 O\n",
"nsites": 14,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.667478508516097,
"density_atomic": 0.1064648332988691,
"volume": 131.49882046683965,
"volume_molar": 5.656460047323408,
"formula_full": "Li2 Mn2 Co2 O8",
"formula_reduced": "LiMnCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-44666",
"created_at": "2022-09-04T14:38:10.664916Z",
"updated_at": "2022-09-04T14:38:10.664937Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n-0.011682 4.074254 4.074254\n4.074254 -0.011682 4.074254\n4.074254 4.074254 -0.011682\nLi Mn Fe O\n1 3 2 8\ndirect\n0.124481 0.124481 0.124481 Li\n0.498753 0.498753 0.003954 Mn\n0.003954 0.498753 0.498753 Mn\n0.498753 0.003954 0.498753 Mn\n0.499166 0.499166 0.499166 Fe\n0.875954 0.875954 0.875954 Fe\n0.711956 0.261748 0.261748 O\n0.262020 0.262020 0.262020 O\n0.261748 0.711956 0.261748 O\n0.261748 0.261748 0.711956 O\n0.739230 0.739230 0.283063 O\n0.739230 0.283063 0.739230 O\n0.283063 0.739230 0.739230 O\n0.739941 0.739941 0.739941 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.029418949793117,
"density_atomic": 0.10305994042607734,
"volume": 135.84327666133183,
"volume_molar": 5.84333809538688,
"formula_full": "Li1 Mn3 Fe2 O8",
"formula_reduced": "LiMn3(FeO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.367415051724138,
"spacegroup": 160
},
{
"id": "jvasp-40485",
"created_at": "2022-09-04T14:38:06.636851Z",
"updated_at": "2022-09-04T14:38:06.636869Z",
"structure_string": "Cd4 Pb2 O8\n1.0\n3.348833 -0.000169 -0.000169\n0.000295 5.756134 -0.000577\n0.000498 0.001087 10.082265\nCd Pb O\n4 2 8\ndirect\n0.500001 0.936923 0.323381 Cd\n0.500005 0.563077 0.823382 Cd\n0.499996 0.436921 0.176617 Cd\n0.500000 0.063078 0.676619 Cd\n-0.000001 0.000000 0.000001 Pb\n0.000001 0.499996 0.500001 Pb\n0.000000 0.861672 0.797707 O\n0.500000 0.750423 0.036245 O\n0.500001 0.749576 0.536245 O\n-0.000003 0.638327 0.297708 O\n0.000006 0.361674 0.702291 O\n0.500001 0.250426 0.463756 O\n0.500000 0.249576 0.963756 O\n0.000001 0.138327 0.202293 O\n",
"nsites": 14,
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],
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"density": 8.476087467510986,
"density_atomic": 0.07203532741194905,
"volume": 194.34908541385641,
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"formula_full": "Cd4 Pb2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 55
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{
"id": "jvasp-12247",
"created_at": "2022-09-04T14:38:06.619507Z",
"updated_at": "2022-09-04T14:38:06.619529Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n5.139208 0.000000 2.967123\n1.713069 4.845292 2.967123\n0.000000 0.000000 5.934246\nZn Cr O\n2 4 8\ndirect\n0.875001 0.875000 0.875000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.500000 0.500000 0.500000 Cr\n0.737946 0.737945 0.737945 O\n0.262055 0.262055 0.713837 O\n0.262055 0.713836 0.262054 O\n0.713837 0.262055 0.262054 O\n0.737946 0.286163 0.737945 O\n0.286164 0.737945 0.737945 O\n0.262055 0.262055 0.262055 O\n0.737946 0.737945 0.286163 O\n",
"nsites": 14,
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"density": 5.245610211881609,
"density_atomic": 0.09474282710653552,
"volume": 147.76844250443796,
"volume_molar": 6.3563025760549445,
"formula_full": "Zn2 Cr4 O8",
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"spacegroup": 227
},
{
"id": "jvasp-13272",
"created_at": "2022-09-04T14:38:17.379008Z",
"updated_at": "2022-09-04T14:38:17.379028Z",
"structure_string": "Li7 Os1 O6\n1.0\n5.304765 -0.004606 0.002790\n-2.643068 4.703320 -0.005795\n-2.529389 -1.527985 4.987132\nLi Os O\n7 1 6\ndirect\n0.383792 0.857081 0.622111 Li\n0.742694 0.359008 0.045289 Li\n0.851345 0.761115 0.345788 Li\n0.149992 0.256699 0.626670 Li\n0.292329 0.633977 0.996964 Li\n0.594742 0.103994 0.359540 Li\n0.700163 0.506967 0.617288 Li\n0.003643 0.010027 0.001405 Os\n0.152284 0.780033 0.229752 O\n0.545008 0.632195 0.794962 O\n0.116286 0.901181 0.739742 O\n0.855084 0.090276 0.238663 O\n0.470972 0.373434 0.223858 O\n0.839651 0.235004 0.758972 O\n",
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"density_atomic": 0.1125712440003228,
"volume": 124.36568614236737,
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"formula_full": "Li7 Os1 O6",
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{
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"created_at": "2022-09-04T14:38:06.546708Z",
"updated_at": "2022-09-04T14:38:06.546729Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.811418 0.000001 0.000000\n0.000000 -2.777873 7.747471\n2.405710 -4.166810 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.006157 0.018471 0.987686 Li\n0.569347 0.708040 0.861307 Li\n0.449302 0.347903 0.101397 Ni\n0.126206 0.378618 0.747587 Ni\n0.863781 0.591341 0.272440 P\n0.711724 0.135168 0.576555 P\n0.158743 0.522494 0.018799 O\n0.034216 0.204020 0.549028 O\n0.541294 0.522494 0.299964 O\n0.416756 0.204020 0.830196 O\n0.753050 0.204020 0.212737 O\n0.928097 0.784288 0.143808 O\n0.647408 0.942221 0.705186 O\n0.822457 0.522494 0.636249 O\n",
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},
{
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"created_at": "2022-09-04T14:38:10.724719Z",
"updated_at": "2022-09-04T14:38:10.724735Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n5.298538 -0.000000 -2.781800\n-1.460480 5.093281 -2.781800\n0.464216 0.616036 7.321205\nCa Ag O\n2 4 8\ndirect\n0.375001 0.625000 0.750001 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500001 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500001 0.000000 0.500001 Ag\n0.000000 0.000000 0.000000 Ag\n0.754353 0.777677 0.508704 O\n0.768977 0.245648 0.991298 O\n0.222324 0.245648 0.991298 O\n0.245648 0.222323 0.491297 O\n0.245648 0.768976 0.491297 O\n0.231025 0.754352 0.008704 O\n0.754353 0.231025 0.508704 O\n0.777677 0.754352 0.008704 O\n",
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],
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"volume": 215.73703521764332,
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"formula_full": "Ca2 Ag4 O8",
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"spacegroup": 141
},
{
"id": "jvasp-45869",
"created_at": "2022-09-04T14:38:05.642939Z",
"updated_at": "2022-09-04T14:38:05.642957Z",
"structure_string": "Mg3 Fe3 O8\n1.0\n0.001852 4.162762 4.162762\n4.162762 0.001852 4.162762\n4.162762 4.162762 0.001852\nMg Fe O\n3 3 8\ndirect\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.125000 0.625000 0.625000 Mg\n0.993782 0.993782 0.993782 Fe\n0.256217 0.256217 0.256217 Fe\n0.625000 0.625000 0.625000 Fe\n0.855203 0.393160 0.393160 O\n0.382777 0.382777 0.382777 O\n0.393160 0.855203 0.393160 O\n0.393160 0.393160 0.855203 O\n0.856839 0.394796 0.856839 O\n0.856839 0.856839 0.394796 O\n0.394796 0.856839 0.856839 O\n0.867222 0.867222 0.867222 O\n",
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],
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"volume": 144.17329323067122,
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"formula_full": "Mg3 Fe3 O8",
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"formula_anonymous": "A3B3C8",
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"spacegroup": 166
}
]
}