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{
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{
"id": "jvasp-22120",
"created_at": "2022-09-04T14:38:15.118847Z",
"updated_at": "2022-09-04T14:38:15.118871Z",
"structure_string": "Cu2 Ir4 S8\n1.0\n6.087440 -0.000000 3.514584\n2.029147 5.739293 3.514584\n-0.000000 -0.000000 7.029170\nCu Ir S\n2 4 8\ndirect\n0.875001 0.875000 0.874999 Cu\n0.125000 0.125000 0.125000 Cu\n0.500000 0.500000 -0.000001 Ir\n0.500000 0.500000 0.499999 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.739902 0.739901 0.739900 S\n0.260099 0.260099 0.719704 S\n0.260099 0.719704 0.260098 S\n0.719704 0.260099 0.260098 S\n0.739902 0.280296 0.739901 S\n0.280297 0.739901 0.739901 S\n0.260099 0.260099 0.260098 S\n0.739902 0.739901 0.280295 S\n",
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"formula_full": "Cu2 Ir4 S8",
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{
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"created_at": "2022-09-04T14:38:45.430030Z",
"updated_at": "2022-09-04T14:38:45.430062Z",
"structure_string": "Nd3 Ga3 Co12\n1.0\n8.685958 -0.000000 0.000000\n-4.342979 7.522260 0.000000\n-0.000000 -0.000000 3.999000\nNd Ga Co\n3 3 12\ndirect\n0.333333 0.666667 -0.000000 Nd\n0.666667 0.333333 -0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Ga\n-0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n-0.000000 0.677183 -0.000000 Co\n-0.000000 0.322817 -0.000000 Co\n0.677183 0.000000 -0.000000 Co\n0.322817 0.000000 -0.000000 Co\n0.838292 0.161708 0.500000 Co\n0.676586 0.838292 0.500000 Co\n0.323414 0.161708 0.500000 Co\n0.677183 0.677183 -0.000000 Co\n0.838292 0.676586 0.500000 Co\n0.161708 0.323414 0.500000 Co\n0.161708 0.838292 0.500000 Co\n0.322817 0.322817 -0.000000 Co\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Co-Ga-Nd",
"density": 8.573805482804442,
"density_atomic": 0.06888981771377826,
"volume": 261.28679966589493,
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"formula_full": "Nd3 Ga3 Co12",
"formula_reduced": "NdGaCo4",
"formula_anonymous": "ABC4",
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"spacegroup": 191
},
{
"id": "jvasp-22149",
"created_at": "2022-09-04T14:38:16.841053Z",
"updated_at": "2022-09-04T14:38:16.841076Z",
"structure_string": "Sm6 Ir2 O14\n1.0\n6.548543 -0.018083 0.000000\n-2.345814 6.113991 -0.000000\n0.000000 -0.000000 7.484413\nSm Ir O\n6 2 14\ndirect\n0.525969 0.079508 0.250000 Sm\n0.474032 0.920493 0.750000 Sm\n0.079508 0.525969 0.250000 Sm\n0.920493 0.474032 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.437019 0.182454 0.539741 O\n0.562981 0.817546 0.039742 O\n0.817546 0.562981 0.039742 O\n0.590764 0.590764 0.750000 O\n0.437019 0.182454 0.960258 O\n0.817546 0.562981 0.460258 O\n0.182454 0.437019 0.960258 O\n0.157705 0.893424 0.250000 O\n0.842295 0.106576 0.750000 O\n0.893424 0.157705 0.250000 O\n0.106576 0.842295 0.750000 O\n0.409236 0.409236 0.250000 O\n0.562981 0.817546 0.460258 O\n0.182454 0.437019 0.539741 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ir-O-Sm",
"density": 8.379682944299697,
"density_atomic": 0.07349466757183636,
"volume": 299.34144512588483,
"volume_molar": 8.193983262954065,
"formula_full": "Sm6 Ir2 O14",
"formula_reduced": "Sm3IrO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.6130847477272723,
"spacegroup": 63
},
{
"id": "jvasp-99589",
"created_at": "2022-09-04T14:36:34.227062Z",
"updated_at": "2022-09-04T14:36:34.227073Z",
"structure_string": "Dy1 Fe2 O4\n1.0\n3.427593 -0.006972 7.775074\n1.632149 3.014055 7.775074\n-0.011732 -0.006972 8.497060\nDy Fe O\n1 2 4\ndirect\n0.499999 0.500002 0.499999 Dy\n0.712466 0.712470 0.712466 Fe\n0.287532 0.287533 0.287532 Fe\n0.791344 0.791348 0.791344 O\n0.626714 0.626717 0.626714 O\n0.208654 0.208655 0.208654 O\n0.373284 0.373286 0.373284 O\n",
"nsites": 7,
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],
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"density": 6.363274173572928,
"density_atomic": 0.0793180262868305,
"volume": 88.25232204702802,
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"formula_full": "Dy1 Fe2 O4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-49551",
"created_at": "2022-09-04T14:37:15.077390Z",
"updated_at": "2022-09-04T14:37:15.077410Z",
"structure_string": "Zn4 Cr8 O16\n1.0\n5.066235 0.000000 0.000000\n0.000000 5.856329 0.000000\n0.000000 0.000000 10.163358\nZn Cr O\n4 8 16\ndirect\n0.860409 0.500000 0.500000 Zn\n0.139592 0.000000 0.000000 Zn\n0.540351 0.500000 0.000000 Zn\n0.459650 0.000000 0.500000 Zn\n0.000000 0.750000 0.750000 Cr\n0.000000 0.250000 0.250000 Cr\n0.000000 0.750000 0.250000 Cr\n0.000000 0.250000 0.750000 Cr\n0.490227 0.500000 0.264207 Cr\n0.509774 0.000000 0.764207 Cr\n0.509774 0.000000 0.235793 Cr\n0.490227 0.500000 0.735793 Cr\n0.666066 0.752388 0.359029 O\n0.333935 0.252388 0.859029 O\n0.333935 0.747612 0.140971 O\n0.333935 0.747612 0.859029 O\n0.333935 0.252388 0.140971 O\n0.666066 0.247612 0.640971 O\n0.810163 0.500000 0.846548 O\n0.855114 0.000000 0.855968 O\n0.189838 0.000000 0.653452 O\n0.189838 0.000000 0.346548 O\n0.144887 0.500000 0.644032 O\n0.144887 0.500000 0.355968 O\n0.666066 0.247612 0.359029 O\n0.855114 0.000000 0.144032 O\n0.810163 0.500000 0.153452 O\n0.666066 0.752388 0.640971 O\n",
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"elements": [
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"Cr",
"O"
],
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"density_atomic": 0.0928560082433467,
"volume": 301.5421460571589,
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"formula_full": "Zn4 Cr8 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 59
},
{
"id": "jvasp-33072",
"created_at": "2022-09-04T14:37:08.279066Z",
"updated_at": "2022-09-04T14:37:08.279095Z",
"structure_string": "Sn1 H4 N2 F2\n1.0\n5.175388 1.649511 -1.474281\n-5.175388 1.649511 1.474281\n-0.027183 0.000000 5.035699\nSn H N F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.389044 0.610955 0.561991 H\n0.610956 0.389044 0.438009 H\n0.294823 0.705176 0.776497 H\n0.705176 0.294823 0.223503 H\n0.389850 0.610149 0.767083 N\n0.610149 0.389850 0.232917 N\n0.121249 0.878750 0.749567 F\n0.878751 0.121249 0.250434 F\n",
"nsites": 9,
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"elements": [
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"H",
"N",
"F"
],
"chemical_system": "F-H-N-Sn",
"density": 3.651077290817685,
"density_atomic": 0.10483902031914252,
"volume": 85.84589948096541,
"volume_molar": 5.74417878159094,
"formula_full": "Sn1 H4 N2 F2",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
},
{
"id": "jvasp-87077",
"created_at": "2022-09-04T14:35:44.859518Z",
"updated_at": "2022-09-04T14:35:44.859538Z",
"structure_string": "Eu1 P2 Rh2\n1.0\n3.778592 0.000000 -1.416898\n-0.531309 3.741052 -1.416898\n-0.021100 -0.024308 5.690565\nEu P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.613989 0.613989 0.227978 P\n0.386010 0.386010 0.772020 P\n0.250000 0.749999 0.499999 Rh\n0.749999 0.250000 0.499999 Rh\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.692401443555928,
"density_atomic": 0.06235889434136128,
"volume": 80.18102393909204,
"volume_molar": 9.65722824884284,
"formula_full": "Eu1 P2 Rh2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-17462",
"created_at": "2022-09-04T14:37:50.803584Z",
"updated_at": "2022-09-04T14:37:50.803605Z",
"structure_string": "Sr2 Mn3 As2 O2\n1.0\n3.873856 -0.000000 -0.833541\n-0.179354 3.869702 -0.833541\n0.072855 0.076310 9.757169\nSr Mn As O\n2 3 2 2\ndirect\n0.591406 0.591404 0.182808 Sr\n0.408597 0.408596 0.817193 Sr\n0.000000 0.000000 0.000000 Mn\n0.750002 0.249999 0.500000 Mn\n0.250001 0.749999 0.500000 Mn\n0.174898 0.174898 0.349795 As\n0.825106 0.825103 0.650206 As\n0.000001 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 9,
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],
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"density": 5.905104079357156,
"density_atomic": 0.061324905543830924,
"volume": 146.7592965727017,
"volume_molar": 9.82005713110439,
"formula_full": "Sr2 Mn3 As2 O2",
"formula_reduced": "Sr2Mn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-47712",
"created_at": "2022-09-04T14:37:29.298432Z",
"updated_at": "2022-09-04T14:37:29.298456Z",
"structure_string": "Al6 Cr2 O12\n1.0\n0.000000 5.222227 -0.002195\n4.858534 0.000000 0.000000\n0.000000 -0.707719 -7.108771\nAl Cr O\n6 2 12\ndirect\n0.294587 0.998216 0.853031 Al\n0.800038 0.497931 0.850134 Al\n0.205058 0.497655 0.646483 Al\n0.294587 0.001783 0.353031 Al\n0.800039 0.502068 0.350134 Al\n0.205058 0.502344 0.146483 Al\n0.699951 0.998015 0.649800 Cr\n0.699951 0.001984 0.149800 Cr\n0.153502 0.343726 0.402970 O\n0.851929 0.361284 0.095693 O\n0.646556 0.163686 0.398291 O\n0.499596 0.690316 0.253601 O\n0.009515 0.199046 0.755120 O\n0.851929 0.638715 0.595693 O\n0.339270 0.846116 0.594878 O\n0.153502 0.656273 0.902970 O\n0.009515 0.800953 0.255120 O\n0.646556 0.836313 0.898291 O\n0.499596 0.309683 0.753601 O\n0.339270 0.153883 0.094878 O\n",
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"formula_full": "Al6 Cr2 O12",
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},
{
"id": "jvasp-81711",
"created_at": "2022-09-04T14:37:14.085767Z",
"updated_at": "2022-09-04T14:37:14.085799Z",
"structure_string": "Y1 Sb1 Rh2\n1.0\n-9.253467 0.000001 -5.342491\n-6.054602 -0.494522 -0.198105\n-4.869570 2.857258 -2.250641\nY Sb Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 -0.000000 Sb\n0.743528 0.000001 -0.000000 Rh\n0.256471 0.000000 -0.000000 Rh\n",
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{
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"created_at": "2022-09-04T14:36:05.481361Z",
"updated_at": "2022-09-04T14:36:05.481388Z",
"structure_string": "Fe2 Sb4 O12\n1.0\n4.730398 0.000000 0.000000\n-0.000000 4.730398 0.000000\n0.000000 0.000000 9.546157\nFe Sb O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.332763 Sb\n0.500000 0.500000 0.832764 Sb\n0.500000 0.500000 0.167237 Sb\n0.000000 0.000000 0.667237 Sb\n0.694991 0.694991 0.331892 O\n0.194990 0.805010 0.168108 O\n0.805010 0.194990 0.168108 O\n0.805010 0.194990 0.831892 O\n0.194990 0.805010 0.831892 O\n0.806573 0.193428 0.500000 O\n0.693428 0.693428 0.000000 O\n0.305010 0.305010 0.668108 O\n0.193428 0.806573 0.500000 O\n0.306572 0.306572 0.000000 O\n0.305010 0.305010 0.331892 O\n0.694991 0.694991 0.668108 O\n",
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"density": 6.146804798545773,
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"volume": 213.611159502247,
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"formula_full": "Fe2 Sb4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 136
},
{
"id": "jvasp-53306",
"created_at": "2022-09-04T14:36:31.220811Z",
"updated_at": "2022-09-04T14:36:31.220844Z",
"structure_string": "Ti4 Si4 Rh4\n1.0\n3.838498 -0.000000 0.000000\n-0.000000 6.284155 0.000000\n0.000000 0.000000 7.279247\nTi Si Rh\n4 4 4\ndirect\n0.750000 0.524265 0.316742 Ti\n0.750000 0.024265 0.183258 Ti\n0.250000 0.975734 0.816742 Ti\n0.250000 0.475734 0.683259 Ti\n0.250000 0.732136 0.120516 Si\n0.750000 0.267863 0.879484 Si\n0.250000 0.232136 0.379484 Si\n0.750000 0.767863 0.620516 Si\n0.750000 0.652663 0.935622 Rh\n0.250000 0.847336 0.435622 Rh\n0.750000 0.152663 0.564379 Rh\n0.250000 0.347337 0.064378 Rh\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.765856706472435,
"density_atomic": 0.06834182669343432,
"volume": 175.5879317336546,
"volume_molar": 8.811793672144491,
"formula_full": "Ti4 Si4 Rh4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
}
]
}