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{
"id": "jvasp-55342",
"created_at": "2022-09-04T14:36:53.601602Z",
"updated_at": "2022-09-04T14:36:53.601625Z",
"structure_string": "Ba2 Mn1 B6 O12\n1.0\n6.120528 -0.029108 3.317884\n1.962292 5.797510 3.317884\n-0.040788 -0.029108 6.961864\nBa Mn B O\n2 1 6 12\ndirect\n0.212207 0.212207 0.212207 Ba\n0.787793 0.787793 0.787792 Ba\n0.000000 0.000000 0.000000 Mn\n0.757097 0.641003 0.365124 B\n0.634875 0.242902 0.358996 B\n0.641003 0.365125 0.757096 B\n0.358997 0.634875 0.242902 B\n0.242903 0.358997 0.634874 B\n0.365125 0.757097 0.641002 B\n0.426289 0.538837 0.802411 O\n0.461162 0.197588 0.573710 O\n0.197588 0.573710 0.461162 O\n0.678540 0.159099 0.914830 O\n0.159099 0.914831 0.678540 O\n0.321459 0.840900 0.085169 O\n0.085169 0.321459 0.840900 O\n0.840900 0.085169 0.321459 O\n0.802412 0.426289 0.538837 O\n0.573710 0.461162 0.197588 O\n0.538838 0.802411 0.426289 O\n0.914831 0.678540 0.159099 O\n",
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"formula_full": "Ba2 Mn1 B6 O12",
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{
"id": "jvasp-104765",
"created_at": "2022-09-04T14:36:57.023780Z",
"updated_at": "2022-09-04T14:36:57.023801Z",
"structure_string": "Ba2 S2 O3 F2\n1.0\n4.509827 0.022537 -0.898966\n-0.031703 4.534477 -1.083558\n-0.048688 0.000793 7.947795\nBa S O F\n2 2 3 2\ndirect\n0.808575 0.807090 0.685927 Ba\n0.198661 0.193130 0.309996 Ba\n0.411888 0.333626 0.907332 S\n0.635537 0.623177 0.172575 S\n0.115236 0.256929 0.943316 O\n0.363536 0.569762 0.801642 O\n0.673159 0.937059 0.128132 O\n0.240197 0.776059 0.495084 F\n0.760014 0.248971 0.515592 F\n",
"nsites": 9,
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"elements": [
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"O",
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"chemical_system": "Ba-F-O-S",
"density": 4.3449046461547125,
"density_atomic": 0.05543839098557569,
"volume": 162.34237393977898,
"volume_molar": 10.86276252419894,
"formula_full": "Ba2 S2 O3 F2",
"formula_reduced": "Ba2S2O3F2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 1
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{
"id": "jvasp-106395",
"created_at": "2022-09-04T14:36:51.081532Z",
"updated_at": "2022-09-04T14:36:51.081555Z",
"structure_string": "Rb2 As1 Au1 Cl6\n1.0\n6.327845 -0.000000 3.653383\n2.109282 5.965950 3.653383\n-0.000000 -0.000000 7.306766\nRb As Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.756131 0.243870 0.243869 Cl\n0.243870 0.243870 0.756131 Cl\n0.243870 0.756130 0.756130 Cl\n0.243870 0.756130 0.243869 Cl\n0.756131 0.243870 0.756130 Cl\n0.756131 0.756130 0.243869 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl"
],
"chemical_system": "As-Au-Cl-Rb",
"density": 3.9462884381551224,
"density_atomic": 0.03625261666940924,
"volume": 275.84215757970986,
"volume_molar": 16.611603004871142,
"formula_full": "Rb2 As1 Au1 Cl6",
"formula_reduced": "Rb2AsAuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-103564",
"created_at": "2022-09-04T14:36:43.610575Z",
"updated_at": "2022-09-04T14:36:43.610585Z",
"structure_string": "K2 Cu1 Bi1 Cl6\n1.0\n6.341866 -0.000000 3.661478\n2.113955 5.979168 3.661478\n-0.000000 -0.000000 7.322956\nK Cu Bi Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738341 0.261660 0.261660 Cl\n0.261660 0.261660 0.738341 Cl\n0.261660 0.738340 0.738341 Cl\n0.261660 0.738340 0.261660 Cl\n0.738341 0.261660 0.738341 Cl\n0.738341 0.738340 0.261660 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Cl-Cu-K",
"density": 3.3694056622516717,
"density_atomic": 0.03601270617976457,
"volume": 277.67977085873565,
"volume_molar": 16.72226666315852,
"formula_full": "K2 Cu1 Bi1 Cl6",
"formula_reduced": "K2CuBiCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-104708",
"created_at": "2022-09-04T14:36:58.121951Z",
"updated_at": "2022-09-04T14:36:58.121983Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n3.745922 -0.058048 -4.747929\n-0.496329 3.713349 -4.747929\n0.051605 0.058048 6.047487\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500000 Fe\n0.626976 0.626976 -0.000001 Ge\n0.373023 0.373023 -0.000000 Ge\n",
"nsites": 5,
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"Fe",
"Ge"
],
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"density": 7.7258190737206744,
"density_atomic": 0.05811314464487589,
"volume": 86.03905416845953,
"volume_molar": 10.362785901194561,
"formula_full": "Nd1 Mn1 Fe1 Ge2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-102302",
"created_at": "2022-09-04T14:36:42.237989Z",
"updated_at": "2022-09-04T14:36:42.238010Z",
"structure_string": "Th2 Si2 Ru4 C2\n1.0\n5.971211 -0.005276 0.000000\n-4.662455 3.730537 0.000000\n-0.000000 0.000000 7.191392\nTh Si Ru C\n2 2 4 2\ndirect\n0.554440 0.445560 0.250000 Th\n0.445560 0.554440 0.750000 Th\n0.273663 0.726338 0.250000 Si\n0.726337 0.273662 0.750000 Si\n0.835641 0.164358 0.055847 Ru\n0.164360 0.835642 0.944153 Ru\n0.164360 0.835642 0.555847 Ru\n0.835641 0.164358 0.444153 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Ru",
"C"
],
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"density": 9.84332378407878,
"density_atomic": 0.06249325168359699,
"volume": 160.0172775555023,
"volume_molar": 9.636465694712234,
"formula_full": "Th2 Si2 Ru4 C2",
"formula_reduced": "ThSiRu2C",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-55310",
"created_at": "2022-09-04T14:36:43.599858Z",
"updated_at": "2022-09-04T14:36:43.599873Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409837 0.001389 -0.181615\n-0.186873 6.407113 -0.181615\n0.001348 0.001389 6.412410\nCa Fe Rh O\n6 2 2 12\ndirect\n0.750001 0.381156 0.118844 Ca\n0.118845 0.750000 0.381155 Ca\n0.381156 0.118844 0.750000 Ca\n0.881156 0.250000 0.618844 Ca\n0.250001 0.618844 0.881155 Ca\n0.618845 0.881156 0.249999 Ca\n0.750001 0.750000 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n0.097485 0.299412 0.960475 O\n0.799412 0.597485 0.460474 O\n0.539525 0.200589 0.402515 O\n0.402515 0.539525 0.200588 O\n0.200589 0.402515 0.539525 O\n0.700589 0.039525 0.902515 O\n0.902516 0.700588 0.039524 O\n0.039526 0.902515 0.700588 O\n0.460476 0.799411 0.597484 O\n0.597486 0.460475 0.799411 O\n0.960476 0.097485 0.299411 O\n0.299412 0.960475 0.097484 O\n",
"nsites": 22,
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"elements": [
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"Rh",
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],
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"density": 4.728784392266159,
"density_atomic": 0.08353797691598414,
"volume": 263.35327730196116,
"volume_molar": 7.208865934180559,
"formula_full": "Ca6 Fe2 Rh2 O12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-102082",
"created_at": "2022-09-04T14:36:43.589087Z",
"updated_at": "2022-09-04T14:36:43.589107Z",
"structure_string": "Na2 Li1 Ti1 F6\n1.0\n4.802636 0.000000 2.772803\n1.600879 4.527970 2.772803\n-0.000000 0.000000 5.545607\nNa Li Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.749999 Na\n0.500001 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ti\n0.250444 0.250444 0.749556 F\n0.250444 0.749556 0.749556 F\n0.749557 0.749556 0.250442 F\n0.250444 0.749556 0.250443 F\n0.749557 0.250444 0.749556 F\n0.749557 0.250444 0.250443 F\n",
"nsites": 10,
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],
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"density": 2.957375726925234,
"density_atomic": 0.08292160471051191,
"volume": 120.59583307524085,
"volume_molar": 7.2624508184856404,
"formula_full": "Na2 Li1 Ti1 F6",
"formula_reduced": "Na2LiTiF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-104689",
"created_at": "2022-09-04T14:36:51.139862Z",
"updated_at": "2022-09-04T14:36:51.139878Z",
"structure_string": "Ta1 Cu3 Se3 S1\n1.0\n5.624600 0.011454 0.070618\n0.069881 5.624177 0.070618\n0.011574 0.011454 5.625031\nTa Cu Se S\n1 3 3 1\ndirect\n0.999154 0.999154 0.999156 Ta\n0.006039 0.497473 0.006039 Cu\n0.006038 0.006038 0.497472 Cu\n0.497473 0.006038 0.006039 Cu\n0.260832 0.747471 0.747472 Se\n0.747471 0.747471 0.260834 Se\n0.747471 0.260832 0.747472 Se\n0.235518 0.235518 0.235518 S\n",
"nsites": 8,
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],
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"volume": 177.92721882390617,
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},
{
"id": "jvasp-101125",
"created_at": "2022-09-04T14:36:43.576254Z",
"updated_at": "2022-09-04T14:36:43.576273Z",
"structure_string": "Rb1 Na1 Cd3 O4\n1.0\n5.020059 0.028824 4.601652\n3.646152 3.450710 4.601652\n0.068314 0.027428 9.164324\nRb Na Cd O\n1 1 3 4\ndirect\n0.995159 0.995158 0.003591 Rb\n0.180301 0.180302 0.451263 Na\n0.808577 0.808577 0.553497 Cd\n0.379343 0.379344 0.801740 Cd\n0.629403 0.629402 0.194414 Cd\n0.240166 0.240166 0.152907 O\n0.765712 0.765712 0.833024 O\n0.597341 0.597341 0.652693 O\n0.403995 0.403995 0.356869 O\n",
"nsites": 9,
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],
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"density_atomic": 0.05749358061234559,
"volume": 156.53921540707503,
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"formula_full": "Rb1 Na1 Cd3 O4",
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{
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"created_at": "2022-09-04T14:36:51.149738Z",
"updated_at": "2022-09-04T14:36:51.149764Z",
"structure_string": "Na1 Li1 Mn1 S2\n1.0\n3.761231 0.000000 0.000000\n-1.880616 3.257321 0.000000\n-0.000000 -0.000000 6.631902\nNa Li Mn S\n1 1 1 2\ndirect\n0.666666 0.333333 0.983732 Na\n0.000000 0.000000 0.639081 Li\n0.333332 0.666666 0.372197 Mn\n0.000000 0.000000 0.283998 S\n0.333332 0.666666 0.720990 S\n",
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"spacegroup": 156
},
{
"id": "jvasp-57319",
"created_at": "2022-09-04T14:36:51.162990Z",
"updated_at": "2022-09-04T14:36:51.163017Z",
"structure_string": "Ba2 Y1 Fe3 O8\n1.0\n3.916783 0.000000 0.000000\n0.000000 3.916783 -0.000000\n0.000000 -0.000000 11.749085\nBa Y Fe O\n2 1 3 8\ndirect\n0.500000 0.500000 0.168965 Ba\n0.500000 0.500000 0.831035 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.344266 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.655735 Fe\n0.000000 0.500000 0.380503 O\n0.500000 0.000000 0.380503 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.184995 O\n0.000000 0.500000 0.619497 O\n0.500000 0.000000 0.619497 O\n0.000000 0.000000 0.815005 O\n0.000000 0.500000 0.000000 O\n",
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],
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"formula_full": "Ba2 Y1 Fe3 O8",
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}
]
}