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{
"id": "jvasp-11211",
"created_at": "2022-09-04T14:37:16.524074Z",
"updated_at": "2022-09-04T14:37:16.524090Z",
"structure_string": "Ag1 Sb2 F12\n1.0\n-5.100478 0.017879 0.013460\n2.182815 4.996273 -0.020594\n-0.189428 -2.240405 -8.432594\nAg Sb F\n1 2 12\ndirect\n0.500000 0.499999 0.500000 Ag\n0.264088 0.023541 0.772728 Sb\n0.735911 0.976457 0.227271 Sb\n0.798420 0.761289 0.368934 F\n0.201579 0.238709 0.631065 F\n0.340635 0.754869 0.226694 F\n0.319809 0.773380 0.871545 F\n0.680191 0.226618 0.128454 F\n0.860641 0.801106 0.722394 F\n0.139358 0.198892 0.277605 F\n0.296921 0.781873 0.564862 F\n0.703079 0.218125 0.435137 F\n0.199300 0.254863 0.953074 F\n0.800699 0.745135 0.046925 F\n0.659365 0.245130 0.773305 F\n",
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{
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"structure_string": "Ba2 Sb4\n1.0\n4.468351 0.000000 0.000000\n0.000000 5.083877 -1.046946\n0.000000 -0.008019 9.482655\nBa Sb\n2 4\ndirect\n0.250000 0.416817 0.286891 Ba\n0.750000 0.583183 0.713109 Ba\n0.250000 0.043244 0.605380 Sb\n0.750000 0.956756 0.394620 Sb\n0.250000 0.826130 0.021184 Sb\n0.750000 0.173870 0.978816 Sb\n",
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{
"id": "jvasp-103711",
"created_at": "2022-09-04T14:36:39.689688Z",
"updated_at": "2022-09-04T14:36:39.689711Z",
"structure_string": "In2 Cu1 Ag1 Se4\n1.0\n5.494175 0.046331 -4.878344\n-1.079501 5.387280 -4.878344\n-0.037643 -0.046331 7.347298\nIn Cu Ag Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500001 Ag\n0.116267 0.116795 0.469469 Se\n0.647326 0.646798 0.530532 Se\n0.353202 0.883733 0.000529 Se\n0.883205 0.352674 0.999472 Se\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.03714519170049239,
"volume": 215.37107856395727,
"volume_molar": 16.21243688431462,
"formula_full": "In2 Cu1 Ag1 Se4",
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"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.5143276395833333,
"spacegroup": 82
},
{
"id": "jvasp-90227",
"created_at": "2022-09-04T14:35:55.265466Z",
"updated_at": "2022-09-04T14:35:55.265494Z",
"structure_string": "Tc1 Br6 O2\n1.0\n-4.757573 -4.757573 0.000000\n-4.757573 -0.000000 -4.757573\n0.000000 -4.757573 -4.757573\nTc Br O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Tc\n0.745822 0.254178 0.254178 Br\n0.745822 0.254178 0.745822 Br\n0.745822 0.745822 0.254178 Br\n0.254178 0.745822 0.745822 Br\n0.254178 0.745822 0.254178 Br\n0.254178 0.254178 0.745822 Br\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 4.698740034063261,
"density_atomic": 0.04178843735514872,
"volume": 215.37058022800454,
"volume_molar": 14.411021663287961,
"formula_full": "Tc1 Br6 O2",
"formula_reduced": "Tc(Br3O)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-37269",
"created_at": "2022-09-04T14:37:56.027523Z",
"updated_at": "2022-09-04T14:37:56.027546Z",
"structure_string": "Sm2 B8 Rh8\n1.0\n5.350478 0.000000 0.000000\n0.000000 5.350478 0.000000\n0.000000 0.000000 7.523155\nSm B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.667640 0.150177 B\n0.667640 0.000000 0.849824 B\n0.332360 0.000000 0.849824 B\n0.000000 0.332360 0.150177 B\n0.832360 0.500000 0.650177 B\n0.500000 0.167640 0.349824 B\n0.500000 0.832360 0.349824 B\n0.167640 0.500000 0.650177 B\n0.248445 0.000000 0.144133 Rh\n0.251555 0.500000 0.355867 Rh\n0.748445 0.500000 0.355867 Rh\n0.500000 0.748445 0.644133 Rh\n0.500000 0.251555 0.644133 Rh\n0.000000 0.751555 0.855868 Rh\n0.000000 0.248445 0.855868 Rh\n0.751555 0.000000 0.144133 Rh\n",
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"formula_anonymous": "AB4C4",
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"spacegroup": 137
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{
"id": "jvasp-42331",
"created_at": "2022-09-04T14:36:04.845570Z",
"updated_at": "2022-09-04T14:36:04.845585Z",
"structure_string": "Fe6 O2 F10\n1.0\n-4.739151 4.739151 3.085455\n0.079407 4.820433 -3.093475\n-4.820433 -0.079407 -3.093475\nFe O F\n6 2 10\ndirect\n0.845621 0.678341 0.678341 Fe\n0.689393 0.333552 0.333552 Fe\n0.310608 0.666446 0.666446 Fe\n0.154380 0.321657 0.321657 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.970511 0.223358 0.223358 O\n0.029490 0.776640 0.776640 O\n0.658600 0.631472 0.039887 F\n0.341400 0.960111 0.368526 F\n0.691995 0.102647 0.102647 F\n0.370243 0.425945 0.425945 F\n0.658600 0.039887 0.631472 F\n0.308006 0.897351 0.897351 F\n0.341400 0.368526 0.960111 F\n0.000000 0.305251 0.694748 F\n0.629758 0.574053 0.574053 F\n0.000000 0.694748 0.305251 F\n",
"nsites": 18,
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"elements": [
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"density": 4.295497535606415,
"density_atomic": 0.08358733816592452,
"volume": 215.343620157747,
"volume_molar": 7.204608846432921,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.3591123791666668,
"spacegroup": 12
},
{
"id": "jvasp-9805",
"created_at": "2022-09-04T14:38:08.880052Z",
"updated_at": "2022-09-04T14:38:08.880072Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n5.302187 -0.000000 -2.783716\n-1.461486 5.096790 -2.783716\n0.455146 0.603999 7.308363\nCa Ag O\n2 4 8\ndirect\n0.375000 0.625000 0.749999 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500001 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.754427 0.777999 0.508855 O\n0.769145 0.245573 -0.008856 O\n0.222001 0.245573 -0.008856 O\n0.245574 0.222001 0.491144 O\n0.245573 0.769145 0.491144 O\n0.230855 0.754427 0.008855 O\n0.754427 0.230856 0.508855 O\n0.777999 0.754427 0.008855 O\n",
"nsites": 14,
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"density_atomic": 0.06501588910466205,
"volume": 215.3319779640776,
"volume_molar": 9.262567724492095,
"formula_full": "Ca2 Ag4 O8",
"formula_reduced": "Ca(AgO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 141
},
{
"id": "jvasp-112772",
"created_at": "2022-09-04T14:38:43.184340Z",
"updated_at": "2022-09-04T14:38:43.184364Z",
"structure_string": "Sr4 Co2 Cl2 O6\n1.0\n3.838179 -0.000000 0.000000\n0.000000 3.838179 0.000000\n-0.000000 -0.000000 14.616739\nSr Co Cl O\n4 2 2 6\ndirect\n-0.000000 0.500000 0.093754 Sr\n0.500000 0.000000 0.906246 Sr\n-0.000000 0.500000 0.341472 Sr\n0.500000 0.000000 0.658528 Sr\n0.500000 0.000000 0.209476 Co\n-0.000000 0.500000 0.790525 Co\n0.500000 0.000000 0.424992 Cl\n-0.000000 0.500000 0.575008 Cl\n-0.000000 0.500000 0.925272 O\n0.500000 0.000000 0.074728 O\n0.500000 0.500000 0.772652 O\n0.500000 0.500000 0.227348 O\n0.000000 0.000000 0.227348 O\n0.000000 0.000000 0.772652 O\n",
"nsites": 14,
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],
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"density_atomic": 0.06501702502271826,
"volume": 215.32821588050388,
"volume_molar": 9.262405897371869,
"formula_full": "Sr4 Co2 Cl2 O6",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-21748",
"created_at": "2022-09-04T14:37:44.896202Z",
"updated_at": "2022-09-04T14:37:44.896219Z",
"structure_string": "Nd4 Cd2 Ni4\n1.0\n7.519419 0.000000 0.000000\n-0.000000 7.519419 -0.000000\n0.000000 0.000000 3.808188\nNd Cd Ni\n4 2 4\ndirect\n0.322645 0.822645 0.500000 Nd\n0.822645 0.677355 0.500000 Nd\n0.177355 0.322645 0.500000 Nd\n0.677355 0.177355 0.500000 Nd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.383045 0.116955 0.000000 Ni\n0.883045 0.383045 0.000000 Ni\n0.116955 0.616955 0.000000 Ni\n0.616955 0.883045 0.000000 Ni\n",
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"volume": 215.32127909998664,
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"formula_full": "Nd4 Cd2 Ni4",
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"spacegroup": 127
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{
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"created_at": "2022-09-04T14:37:32.892428Z",
"updated_at": "2022-09-04T14:37:32.892451Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n0.015720 0.000000 5.307478\n-4.667894 4.341420 1.325676\n-4.667894 -4.341420 1.325676\nCa Al Si O\n2 4 2 12\ndirect\n0.240079 0.321256 0.693568 Ca\n0.740079 0.693568 0.321256 Ca\n0.210548 0.809151 0.612460 Al\n0.710549 0.612460 0.809151 Al\n0.261080 0.910861 0.088846 Al\n0.761080 0.088846 0.910861 Al\n0.281760 0.382543 0.188752 Si\n0.781760 0.188752 0.382543 Si\n0.623640 0.827491 0.975534 O\n0.012987 0.333390 0.358366 O\n0.700098 0.110052 0.626549 O\n0.874605 0.020083 0.200589 O\n0.512987 0.358366 0.333390 O\n0.322952 0.914228 0.358217 O\n0.374605 0.200589 0.020083 O\n0.972263 0.661034 0.607021 O\n0.822952 0.358217 0.914228 O\n0.123639 0.975534 0.827491 O\n0.200098 0.626549 0.110052 O\n0.472263 0.607021 0.661034 O\n",
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{
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"created_at": "2022-09-04T14:37:06.793984Z",
"updated_at": "2022-09-04T14:37:06.793995Z",
"structure_string": "Na4 Ga4 O8\n1.0\n5.341946 0.000000 0.000000\n0.000000 5.569543 0.000000\n0.000000 0.000000 7.235977\nNa Ga O\n4 4 8\ndirect\n0.014141 0.068026 0.622465 Na\n0.514142 0.431974 0.122464 Na\n0.514142 0.931974 0.377536 Na\n0.014141 0.568025 0.877536 Na\n-0.000055 0.064209 0.126065 Ga\n0.499946 0.935791 0.873935 Ga\n0.499946 0.435791 0.626065 Ga\n-0.000055 0.564208 0.373935 Ga\n0.153033 0.458901 0.590456 O\n0.653033 0.541099 0.409545 O\n0.653033 0.041099 0.090456 O\n0.153033 0.958901 0.909545 O\n0.082382 0.888877 0.338490 O\n0.082382 0.388877 0.161510 O\n0.582382 0.611122 0.838491 O\n0.582382 0.111123 0.661510 O\n",
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"formula_full": "Na4 Ga4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-10707",
"created_at": "2022-09-04T14:37:18.078880Z",
"updated_at": "2022-09-04T14:37:18.078905Z",
"structure_string": "Na1 Sr4 B3 N6\n1.0\n6.165497 -0.000000 -2.179832\n-3.082748 5.339476 -2.179832\n-0.000000 -0.000000 6.539496\nNa Sr B N\n1 4 3 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500001 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000001 B\n0.500000 0.000000 0.500001 B\n0.000000 0.500000 0.500001 B\n0.677912 0.000000 0.677912 N\n0.322089 0.000000 0.322089 N\n0.677912 0.677912 0.000001 N\n0.322089 0.322089 0.000000 N\n0.000000 0.677912 0.677912 N\n0.000000 0.322089 0.322089 N\n",
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],
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}
]
}