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{
"id": "jvasp-9748",
"created_at": "2022-09-04T14:38:15.932156Z",
"updated_at": "2022-09-04T14:38:15.932167Z",
"structure_string": "Cd4 Sn2 O8\n1.0\n3.235683 0.000000 0.000000\n0.000000 5.643353 0.000000\n0.000000 -0.000000 10.063505\nCd Sn O\n4 2 8\ndirect\n0.500000 0.058968 0.323950 Cd\n0.500000 0.941031 0.676050 Cd\n0.500000 0.441031 0.823951 Cd\n0.500000 0.558968 0.176050 Cd\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.135220 0.807787 O\n0.000000 0.864780 0.192214 O\n0.000000 0.635219 0.692214 O\n0.000000 0.364780 0.307786 O\n0.500000 0.264308 0.539514 O\n0.500000 0.735692 0.460486 O\n0.500000 0.235692 0.039514 O\n0.500000 0.764307 0.960487 O\n",
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{
"id": "jvasp-108717",
"created_at": "2022-09-04T14:38:15.931992Z",
"updated_at": "2022-09-04T14:38:15.932018Z",
"structure_string": "Yb2 Zn2 Ge2\n1.0\n4.389104 0.013579 3.451802\n2.172077 3.813988 3.451802\n-0.022098 -0.012891 7.098524\nYb Zn Ge\n2 2 2\ndirect\n0.461051 0.461053 0.792172 Yb\n0.538948 0.538949 0.207827 Yb\n0.841474 0.841476 0.596768 Zn\n0.158525 0.158526 0.403231 Zn\n0.164756 0.164757 0.792406 Ge\n0.835243 0.835244 0.207593 Ge\n",
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{
"id": "jvasp-20569",
"created_at": "2022-09-04T14:38:15.931916Z",
"updated_at": "2022-09-04T14:38:15.931943Z",
"structure_string": "Th2 Ga4\n1.0\n4.110009 0.000000 -1.140498\n-0.316480 4.097806 -1.140498\n-0.008157 -0.008811 7.946470\nTh Ga\n2 4\ndirect\n0.875000 0.625001 0.250000 Th\n0.125000 0.375001 0.750000 Th\n0.708277 0.958278 0.916555 Ga\n0.458277 0.208277 0.416555 Ga\n0.541723 0.791724 0.583445 Ga\n0.291723 0.041723 0.083445 Ga\n",
"nsites": 6,
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"elements": [
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"density": 9.223993609415157,
"density_atomic": 0.044859142465844805,
"volume": 133.7519994852404,
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"formula_full": "Th2 Ga4",
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"spacegroup": 141
},
{
"id": "jvasp-49240",
"created_at": "2022-09-04T14:38:15.931505Z",
"updated_at": "2022-09-04T14:38:15.931524Z",
"structure_string": "Sr3 Ta1 Ga3 Si2 O14\n1.0\n4.180746 -7.241265 -0.000000\n4.180746 7.241265 0.000000\n-0.000000 -0.000000 5.119142\nSr Ta Ga Si O\n3 1 3 2 14\ndirect\n0.428658 0.428658 0.000000 Sr\n0.000000 0.571343 0.000000 Sr\n0.571343 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Ta\n0.746169 0.746169 0.500000 Ga\n0.253832 0.000000 0.500000 Ga\n0.000000 0.253832 0.500000 Ga\n0.333334 0.666667 0.463606 Si\n0.666667 0.333334 0.536393 Si\n0.692108 0.525716 0.672025 O\n0.666667 0.333334 0.221321 O\n0.333334 0.666667 0.778678 O\n0.307894 0.833608 0.327975 O\n0.166393 0.474285 0.327975 O\n0.525716 0.692108 0.327975 O\n0.093560 0.871360 0.769250 O\n0.871360 0.093560 0.230749 O\n0.222200 0.128640 0.230749 O\n0.833608 0.307894 0.672025 O\n0.128640 0.222200 0.769250 O\n0.777801 0.906441 0.769250 O\n0.906441 0.777801 0.230749 O\n0.474285 0.166393 0.672025 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Ga-O-Si-Sr-Ta",
"density": 4.999197165501719,
"density_atomic": 0.07420487531457903,
"volume": 309.9526803662884,
"volume_molar": 8.115559435239465,
"formula_full": "Sr3 Ta1 Ga3 Si2 O14",
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},
{
"id": "jvasp-9108",
"created_at": "2022-09-04T14:38:15.929555Z",
"updated_at": "2022-09-04T14:38:15.929576Z",
"structure_string": "Ru4 Se8\n1.0\n6.015009 0.000000 0.000000\n0.000000 6.015009 -0.000000\n-0.000000 0.000000 6.015009\nRu Se\n4 8\ndirect\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.378786 0.121214 0.878786 Se\n0.121214 0.878786 0.378786 Se\n0.878786 0.378786 0.121214 Se\n0.621214 0.621214 0.621214 Se\n0.378786 0.378786 0.378786 Se\n0.121214 0.621214 0.878786 Se\n0.878786 0.121214 0.621214 Se\n0.621214 0.878786 0.121214 Se\n",
"nsites": 12,
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"elements": [
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"density": 7.904660826549989,
"density_atomic": 0.055140716059298676,
"volume": 217.62503024253664,
"volume_molar": 10.921404708498438,
"formula_full": "Ru4 Se8",
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"formula_anonymous": "AB2",
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"spacegroup": 205
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{
"id": "jvasp-17668",
"created_at": "2022-09-04T14:38:15.916777Z",
"updated_at": "2022-09-04T14:38:15.916792Z",
"structure_string": "Np3 Sn3 Ir3\n1.0\n3.712794 -6.430748 0.000000\n3.712794 6.430748 -0.000000\n0.000000 -0.000000 4.013257\nNp Sn Ir\n3 3 3\ndirect\n0.412038 -0.000000 0.500000 Np\n-0.000000 0.412038 0.500000 Np\n0.587961 0.587961 0.500000 Np\n0.744576 -0.000001 0.000000 Sn\n0.255424 0.255424 0.000000 Sn\n-0.000001 0.744576 0.000000 Sn\n0.333332 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.666667 0.333332 0.000000 Ir\n",
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"elements": [
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"Sn",
"Ir"
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"density": 14.243074347520196,
"density_atomic": 0.046962715072748754,
"volume": 191.64139011252496,
"volume_molar": 12.823238074441084,
"formula_full": "Np3 Sn3 Ir3",
"formula_reduced": "NpSnIr",
"formula_anonymous": "ABC",
"energy_above_hull": 3.442484266666667,
"spacegroup": 189
},
{
"id": "jvasp-17455",
"created_at": "2022-09-04T14:38:15.916178Z",
"updated_at": "2022-09-04T14:38:15.916204Z",
"structure_string": "Na1 Fe2 O3\n1.0\n1.442312 -2.498157 0.000000\n1.442312 2.498157 -0.000000\n-0.000000 -0.000000 7.654440\nNa Fe O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333332 0.165458 Fe\n0.333332 0.666667 0.834542 Fe\n0.666667 0.333332 0.709653 O\n0.333332 0.666667 0.290347 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.10877494841726243,
"volume": 55.15975955220778,
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"formula_full": "Na1 Fe2 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-21603",
"created_at": "2022-09-04T14:38:15.906283Z",
"updated_at": "2022-09-04T14:38:15.906303Z",
"structure_string": "Na1 P1 F6\n1.0\n4.775798 -0.000000 2.757308\n1.591933 4.502665 2.757308\n0.000000 -0.000000 5.514616\nNa P F\n1 1 6\ndirect\n0.500000 0.500001 0.500001 Na\n0.000000 0.000000 0.000000 P\n0.209378 0.790623 0.790623 F\n0.209378 0.790623 0.209379 F\n0.790622 0.209378 0.209379 F\n0.790621 0.790623 0.209379 F\n0.209378 0.209378 0.790622 F\n0.790622 0.209378 0.790623 F\n",
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"volume": 118.58530157040542,
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"formula_full": "Na1 P1 F6",
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},
{
"id": "jvasp-46527",
"created_at": "2022-09-04T14:38:15.901949Z",
"updated_at": "2022-09-04T14:38:15.901973Z",
"structure_string": "Ba3 Ti2 O7\n1.0\n4.058439 0.002591 0.000260\n-0.012696 4.058595 -0.000607\n-2.024559 -2.028192 10.697567\nBa Ti O\n3 2 7\ndirect\n0.439695 0.428916 0.367399 Ba\n0.257558 0.243565 0.999924 Ba\n0.072072 0.061565 0.632446 Ba\n0.864129 0.826912 0.189861 Ti\n0.674082 0.637085 0.809983 Ti\n0.931856 0.942673 0.373305 O\n0.842092 0.356697 0.188746 O\n0.144326 0.659186 0.811100 O\n0.653140 0.167996 0.811099 O\n0.333274 0.847864 0.188747 O\n0.744401 0.756732 0.999924 O\n0.558258 0.569463 0.626540 O\n",
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{
"id": "jvasp-46642",
"created_at": "2022-09-04T14:38:15.901369Z",
"updated_at": "2022-09-04T14:38:15.901389Z",
"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n5.693578 -0.012893 0.000850\n-2.857894 4.950010 0.000064\n0.001146 0.000523 9.311598\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.343996 0.672007 0.891123 Li\n0.990189 0.995108 0.995884 Li\n0.987206 0.993618 0.494398 Li\n0.675571 0.337795 0.396464 Li\n0.335948 0.667986 0.497635 V\n0.673219 0.336622 0.993200 V\n0.179411 0.833294 0.214562 Cr\n0.179414 0.346137 0.214565 Cr\n0.336730 0.168375 0.714441 Cr\n0.829950 0.177968 0.714836 Fe\n0.647821 0.823919 0.212842 Fe\n0.829948 0.651999 0.714834 Fe\n0.339166 0.169600 0.095463 O\n0.826352 0.661442 0.099901 O\n0.668663 0.334342 0.603855 O\n0.520969 0.042426 0.840061 O\n0.520967 0.478563 0.840056 O\n0.659600 0.829809 0.601535 O\n0.486823 0.523127 0.344276 O\n0.045706 0.522861 0.341194 O\n0.165230 0.336705 0.595829 O\n0.986883 0.993448 0.807217 O\n0.992419 0.996219 0.304348 O\n0.332906 0.666466 0.097193 O\n0.966532 0.483275 0.842115 O\n0.165233 0.828543 0.595831 O\n0.486822 0.963712 0.344272 O\n0.826355 0.164937 0.099904 O\n",
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"formula_full": "Li4 V2 Cr3 Fe3 O16",
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{
"id": "jvasp-109039",
"created_at": "2022-09-04T14:38:15.895345Z",
"updated_at": "2022-09-04T14:38:15.895369Z",
"structure_string": "Er2 Ru1 Pt1\n1.0\n4.166252 -0.000000 2.405387\n1.388751 3.927980 2.405387\n-0.000000 -0.000000 4.810773\nEr Ru Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750001 Er\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500001 Pt\n",
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},
{
"id": "jvasp-106389",
"created_at": "2022-09-04T14:38:15.891450Z",
"updated_at": "2022-09-04T14:38:15.891482Z",
"structure_string": "Te1 F6\n1.0\n4.542288 0.094992 3.040332\n1.672715 4.224149 3.040331\n0.136688 0.094992 5.464185\nTe F\n1 6\ndirect\n0.000000 0.000000 0.000000 Te\n0.082438 0.377967 0.772463 F\n0.772463 0.082437 0.377968 F\n0.622033 0.227537 0.917563 F\n0.227537 0.917562 0.622033 F\n0.917562 0.622032 0.227538 F\n0.377967 0.772462 0.082438 F\n",
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}
]
}