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{
"id": "jvasp-56663",
"created_at": "2022-09-04T14:38:33.700600Z",
"updated_at": "2022-09-04T14:38:33.700632Z",
"structure_string": "Li4 Mn2 Si2 O8\n1.0\n4.995106 0.000000 0.000000\n0.000000 5.355460 0.000000\n0.000000 0.000000 6.318914\nLi Mn Si O\n4 2 2 8\ndirect\n0.556401 0.330370 0.250577 Li\n0.556401 0.330370 0.749423 Li\n0.056401 0.669630 0.750576 Li\n0.056401 0.669630 0.249423 Li\n0.558512 0.826837 0.000000 Mn\n0.058511 0.173163 0.500000 Mn\n0.049960 0.177682 0.000000 Si\n0.549961 0.822318 0.500000 Si\n0.718682 0.182889 0.000000 O\n0.163367 0.321855 0.213720 O\n0.663367 0.678145 0.713720 O\n0.218682 0.817111 0.500000 O\n0.148353 0.881206 0.000000 O\n0.648353 0.118794 0.500000 O\n0.663367 0.678145 0.286279 O\n0.163367 0.321855 0.786279 O\n",
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{
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.656917 0.000000 0.000000\n0.000000 5.318425 0.274083\n0.000000 0.137835 9.539309\nLi Si Ni O\n4 4 2 12\ndirect\n0.195900 0.670559 0.674598 Li\n0.708173 0.839120 0.517845 Li\n0.208172 0.160878 0.482155 Li\n0.695900 0.329439 0.325402 Li\n0.218730 0.134332 0.824587 Si\n0.715339 0.309601 0.656737 Si\n0.215339 0.690397 0.343263 Si\n0.718730 0.865666 0.175413 Si\n0.620390 0.618092 0.889107 Ni\n0.120390 0.381906 0.110893 Ni\n0.368331 0.850802 0.206325 O\n0.857567 0.728432 0.325953 O\n0.278750 0.394977 0.318976 O\n0.301326 0.802076 0.490095 O\n0.801326 0.197923 0.509905 O\n0.323352 0.328970 0.941501 O\n0.357566 0.271566 0.674047 O\n0.868331 0.149196 0.793675 O\n0.307847 0.842823 0.838203 O\n0.807847 0.157175 0.161797 O\n0.778750 0.605021 0.681023 O\n0.823353 0.671028 0.058499 O\n",
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"formula_full": "Li4 Si4 Ni2 O12",
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{
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"created_at": "2022-09-04T14:37:13.415396Z",
"updated_at": "2022-09-04T14:37:13.415427Z",
"structure_string": "Si4 O8\n1.0\n0.000000 4.304160 0.011656\n4.268538 0.000000 0.000000\n0.000000 -4.209095 -6.882113\nSi O\n4 8\ndirect\n0.305855 0.124101 0.880652 Si\n0.016182 0.538715 0.003894 Si\n0.016181 0.461285 0.503893 Si\n0.305856 0.875899 0.380652 Si\n0.980797 0.246210 0.660023 O\n0.340897 0.723954 0.579579 O\n0.340898 0.276046 0.079579 O\n0.661292 0.704977 0.389257 O\n0.142339 0.773389 0.881783 O\n0.142340 0.226611 0.381783 O\n0.980798 0.753790 0.160023 O\n0.661291 0.295024 0.889257 O\n",
"nsites": 12,
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"density": 3.1615542361865656,
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"volume": 126.23199854974968,
"volume_molar": 6.334890530689236,
"formula_full": "Si4 O8",
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"spacegroup": 7
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{
"id": "jvasp-117097",
"created_at": "2022-09-04T14:38:48.567581Z",
"updated_at": "2022-09-04T14:38:48.567618Z",
"structure_string": "V4 F20\n1.0\n8.042494 0.000000 0.000000\n-0.000000 4.536794 4.408743\n-0.000000 0.415208 8.806143\nV F\n4 20\ndirect\n0.649358 0.109501 0.051517 V\n0.149359 0.890498 0.448483 V\n0.850641 0.109501 0.551517 V\n0.350641 0.890499 0.948483 V\n0.378732 0.716428 0.864730 F\n0.625826 0.458736 0.768783 F\n0.873605 0.734849 0.822744 F\n0.125827 0.541264 0.731216 F\n0.373605 0.265150 0.677255 F\n0.878732 0.283572 0.635269 F\n0.637948 0.092624 0.543241 F\n0.105134 0.086394 0.541205 F\n0.894866 0.913605 0.458795 F\n0.121268 0.716428 0.364731 F\n0.137948 0.907376 0.956759 F\n0.626395 0.734849 0.322745 F\n0.874173 0.458736 0.268783 F\n0.126395 0.265150 0.177255 F\n0.374173 0.541263 0.231216 F\n0.621268 0.283572 0.135269 F\n0.862052 0.092624 0.043241 F\n0.394866 0.086394 0.041205 F\n0.362052 0.907375 0.456759 F\n0.605134 0.913605 0.958795 F\n",
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"elements": [
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},
{
"id": "jvasp-44761",
"created_at": "2022-09-04T14:38:04.578971Z",
"updated_at": "2022-09-04T14:38:04.578984Z",
"structure_string": "Li12 Ni4 O12\n1.0\n8.595241 -0.000000 0.000000\n-0.000000 8.595241 0.000000\n0.000000 0.000000 3.626058\nLi Ni O\n12 4 12\ndirect\n0.365259 0.104304 0.500000 Li\n0.604304 0.134741 0.000000 Li\n0.163785 0.163785 0.000000 Li\n0.663784 0.336215 0.500000 Li\n0.104304 0.365259 0.500000 Li\n0.865259 0.395696 0.000000 Li\n0.134741 0.604304 0.000000 Li\n0.895696 0.634741 0.500000 Li\n0.336215 0.663784 0.500000 Li\n0.836215 0.836215 0.000000 Li\n0.395696 0.865259 0.000000 Li\n0.634741 0.895696 0.500000 Li\n0.115721 0.884279 0.500000 Ni\n0.615721 0.615721 0.000000 Ni\n0.384279 0.384279 0.000000 Ni\n0.884279 0.115721 0.500000 Ni\n0.100636 0.100636 0.500000 O\n0.672529 0.112924 0.500000 O\n0.387076 0.172529 0.000000 O\n0.887076 0.327471 0.500000 O\n0.172529 0.387076 0.000000 O\n0.600636 0.399364 0.000000 O\n0.399364 0.600636 0.000000 O\n0.827471 0.612923 0.000000 O\n0.112924 0.672529 0.500000 O\n0.612923 0.827471 0.000000 O\n0.327471 0.887076 0.500000 O\n0.899364 0.899364 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Li-Ni-O",
"density": 3.161681649916952,
"density_atomic": 0.10452186932698014,
"volume": 267.88652155087686,
"volume_molar": 5.761608358879122,
"formula_full": "Li12 Ni4 O12",
"formula_reduced": "Li3NiO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 136
},
{
"id": "jvasp-99276",
"created_at": "2022-09-04T14:36:20.021680Z",
"updated_at": "2022-09-04T14:36:20.021692Z",
"structure_string": "Si4 O8\n1.0\n4.300199 -0.012187 -0.186557\n0.012530 4.268905 0.005724\n0.372337 -0.010157 6.859759\nSi O\n4 8\ndirect\n0.795265 0.961284 0.063019 Si\n0.708199 0.624079 0.439812 Si\n0.295295 0.038721 0.563014 Si\n0.208139 0.375906 0.939787 Si\n0.103688 0.253778 0.719113 O\n0.554970 0.205002 -0.051613 O\n0.043500 0.726595 -0.059078 O\n0.544343 -0.223934 0.638743 O\n0.603726 0.746236 0.219143 O\n0.543560 0.273397 0.440933 O\n0.044302 0.223935 0.138726 O\n0.055020 -0.205007 0.448396 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.09506954632692106,
"volume": 126.22338554908967,
"volume_molar": 6.334458291503065,
"formula_full": "Si4 O8",
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"spacegroup": 7
},
{
"id": "jvasp-50362",
"created_at": "2022-09-04T14:36:13.362635Z",
"updated_at": "2022-09-04T14:36:13.362657Z",
"structure_string": "Ba2 Na8 O6\n1.0\n5.708496 -0.000947 0.001108\n-2.853723 6.535323 0.023034\n-0.002526 -2.660877 7.797859\nBa Na O\n2 8 6\ndirect\n0.733277 0.026571 0.281915 Ba\n0.291512 0.026471 0.781898 Ba\n0.041504 0.730265 0.048564 Na\n0.687080 0.730307 0.548437 Na\n0.120790 0.634392 0.400748 Na\n0.482601 0.391915 0.162973 Na\n0.512254 0.634657 0.900819 Na\n0.907712 0.391978 0.663009 Na\n0.340622 0.322051 0.517349 Na\n0.979834 0.321915 0.017075 Na\n0.336152 0.654119 0.165475 O\n0.316397 0.654171 0.665468 O\n0.709132 0.397098 0.400421 O\n0.047455 0.046207 0.049102 O\n0.686199 0.397046 0.900384 O\n0.996995 0.046431 0.549213 O\n",
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"formula_full": "Ba2 Na8 O6",
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"spacegroup": 9
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{
"id": "jvasp-74777",
"created_at": "2022-09-04T14:36:14.169717Z",
"updated_at": "2022-09-04T14:36:14.169737Z",
"structure_string": "K1 Be2 Co1\n1.0\n-2.324299 2.324299 2.820445\n2.324299 -2.324299 2.820445\n2.324299 2.324299 -2.820445\nK Be Co\n1 2 1\ndirect\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.499999 0.499999 -0.000000 Co\n",
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},
{
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"created_at": "2022-09-04T14:38:18.263814Z",
"updated_at": "2022-09-04T14:38:18.263832Z",
"structure_string": "Na3 Ga1 F6\n1.0\n4.958213 -0.000000 2.862626\n1.652738 4.674648 2.862626\n-0.000000 -0.000000 5.725251\nNa Ga F\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ga\n0.765216 0.234784 0.234784 F\n0.234783 0.234784 0.765217 F\n0.234784 0.765217 0.765217 F\n0.234784 0.765217 0.234784 F\n0.765216 0.234784 0.765217 F\n0.765216 0.765217 0.234785 F\n",
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{
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"created_at": "2022-09-04T14:35:56.133924Z",
"updated_at": "2022-09-04T14:35:56.133942Z",
"structure_string": "Mg6 Cu1 Sb1\n1.0\n6.479614 -0.200422 0.000000\n-3.413378 5.511298 0.000000\n0.000000 0.000000 4.964528\nMg Cu Sb\n6 1 1\ndirect\n0.168160 0.826245 0.250000 Mg\n0.673755 0.331840 0.250000 Mg\n0.670893 0.829108 0.250000 Mg\n0.336121 0.638456 0.750000 Mg\n0.861544 0.163879 0.750000 Mg\n0.834184 0.665817 0.750000 Mg\n0.108652 0.391348 0.250000 Cu\n0.346690 0.153310 0.750000 Sb\n",
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],
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{
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"structure_string": "H1 Br1 O1\n1.0\n2.764334 0.000000 -0.000000\n0.000000 2.764334 -0.000000\n-0.000000 -0.000000 6.659721\nH Br O\n1 1 1\ndirect\n0.000000 0.000000 -0.065556 H\n0.000000 0.000000 0.323758 Br\n0.000000 0.000000 0.786056 O\n",
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],
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},
{
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"created_at": "2022-09-04T14:35:42.645570Z",
"updated_at": "2022-09-04T14:35:42.645583Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.206559 0.000000 0.000000\n0.000000 7.440443 -2.193160\n0.000000 0.582262 7.735058\nK Os N Cl\n4 2 2 10\ndirect\n0.874628 0.562501 0.437499 K\n0.561488 0.095605 0.904395 K\n0.374628 0.437498 0.562501 K\n0.061488 0.904394 0.095605 K\n0.521472 0.765196 0.234804 Os\n0.021472 0.234804 0.765196 Os\n0.214559 0.192032 0.807968 N\n0.714559 0.807967 0.192032 N\n0.914958 0.945369 0.721614 Cl\n0.548952 0.455255 0.204838 Cl\n0.214034 0.679531 0.320469 Cl\n0.414958 0.721614 0.945369 Cl\n0.714034 0.320469 0.679531 Cl\n0.548952 0.795162 0.544744 Cl\n0.414958 0.054631 0.278386 Cl\n0.048952 0.204837 0.455256 Cl\n0.048952 0.544744 0.795163 Cl\n0.914958 0.278386 0.054631 Cl\n",
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],
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}
]
}