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{
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{
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"structure_string": "Mg2 Bi4 O8\n1.0\n6.836179 0.104826 -0.001218\n0.097345 6.836356 -0.000755\n-3.465840 -3.469936 4.906453\nMg Bi O\n2 4 8\ndirect\n0.624999 0.875020 0.750035 Mg\n0.374987 0.124991 0.249968 Mg\n0.938373 0.438391 0.438403 Bi\n-0.000050 0.000000 0.561610 Bi\n0.061668 0.561665 0.061661 Bi\n0.500006 0.499946 0.938331 Bi\n0.263755 0.762513 0.016741 O\n0.253028 0.254226 0.490488 O\n0.737459 0.236264 0.483223 O\n0.746983 0.745750 0.983241 O\n0.262512 0.763746 0.509500 O\n0.754232 0.753034 0.516788 O\n0.245744 0.246973 0.009474 O\n0.736300 0.237487 -0.009461 O\n",
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"structure_string": "Li8 Zn4 I16\n1.0\n7.017376 -0.000000 0.000000\n0.000000 8.521139 0.000000\n0.000000 0.000000 14.748634\nLi Zn I\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.997930 0.750000 0.736990 Li\n0.497930 0.250000 0.763010 Li\n0.002070 0.250000 0.263010 Li\n0.502071 0.750000 0.236990 Li\n0.903926 0.750000 0.414508 Zn\n0.403926 0.250000 0.085492 Zn\n0.096074 0.250000 0.585491 Zn\n0.596074 0.750000 0.914508 Zn\n0.746488 0.996133 0.332745 I\n0.246488 0.003867 0.167255 I\n0.746488 0.503867 0.332745 I\n0.246488 0.496133 0.167255 I\n0.253512 0.003867 0.667255 I\n0.753513 0.996133 0.832745 I\n0.752143 0.750000 0.078774 I\n0.723925 0.250000 0.588255 I\n0.247857 0.250000 0.921226 I\n0.747858 0.750000 0.578774 I\n0.276075 0.750000 0.411745 I\n0.776076 0.250000 0.088255 I\n0.753513 0.503867 0.832745 I\n0.223925 0.750000 0.911745 I\n0.252143 0.250000 0.421226 I\n0.253512 0.496133 0.667255 I\n",
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{
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"structure_string": "Ba8 In16 S32\n1.0\n12.320625 0.000229 -3.421455\n-7.066824 10.092462 -3.421455\n-0.011783 -0.022635 12.838802\nBa In S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ba\n0.872342 0.622342 0.244683 Ba\n0.377658 0.127658 0.255316 Ba\n0.127658 0.377658 0.755316 Ba\n0.125000 0.874999 0.749999 Ba\n0.625000 0.375000 0.749999 Ba\n0.375000 0.625000 0.250000 Ba\n0.622342 0.872341 0.744683 Ba\n0.887287 0.861384 0.998763 In\n0.862620 0.388523 0.501235 In\n0.138615 0.112712 0.501236 In\n0.611476 0.137379 0.998763 In\n0.112713 0.138615 0.001236 In\n0.137379 0.611476 0.498764 In\n0.388524 0.862620 0.001236 In\n0.861384 0.887287 0.498763 In\n0.356618 0.463717 0.500132 In\n0.963585 0.356484 0.999866 In\n0.463718 0.356618 0.000133 In\n0.356485 0.963584 0.499866 In\n0.643382 0.536282 0.499867 In\n0.036415 0.643515 0.000133 In\n0.536282 0.643382 0.999866 In\n0.643515 0.036415 0.500132 In\n0.086964 0.586269 0.670842 S\n0.083878 0.084573 0.670843 S\n0.413731 0.913035 0.829156 S\n0.915426 0.916121 0.829156 S\n0.814310 0.147774 0.997587 S\n0.084574 0.083878 0.170843 S\n0.150186 0.316722 0.502412 S\n0.852226 0.185689 0.502411 S\n0.683277 0.849813 0.997587 S\n0.185690 0.852226 0.002412 S\n0.849814 0.683277 0.497587 S\n0.147774 0.814310 0.497587 S\n0.316722 0.150186 0.002412 S\n0.158235 0.346989 0.002570 S\n0.344420 0.655665 0.497430 S\n0.653010 0.841765 0.497429 S\n0.344335 0.655580 0.002570 S\n0.586269 0.086964 0.170842 S\n0.841765 0.653010 0.997429 S\n0.346989 0.158235 0.502570 S\n0.655665 0.344419 0.997429 S\n0.585140 0.085108 0.671681 S\n0.413427 0.413459 0.828318 S\n0.914892 0.414859 0.828318 S\n0.586541 0.586573 0.671681 S\n0.414859 0.914892 0.328318 S\n0.586573 0.586541 0.171681 S\n0.085108 0.585140 0.171681 S\n0.413459 0.413426 0.328318 S\n0.913036 0.413731 0.329157 S\n0.655580 0.344335 0.502569 S\n0.916121 0.915426 0.329156 S\n",
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{
"id": "jvasp-98014",
"created_at": "2022-09-04T14:36:18.327870Z",
"updated_at": "2022-09-04T14:36:18.327907Z",
"structure_string": "Ce6 Co8 Sn26\n1.0\n9.623471 -0.000000 -0.000000\n0.000000 9.623471 -0.000000\n-0.000000 -0.000000 9.623471\nCe Co Sn\n6 8 26\ndirect\n0.250000 0.500000 0.000000 Ce\n0.500000 0.000000 0.250000 Ce\n0.500000 0.000000 0.750000 Ce\n0.000000 0.750000 0.500000 Ce\n0.000000 0.250000 0.500000 Ce\n0.750000 0.500000 0.000000 Ce\n0.750000 0.250000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.500000 0.342832 0.195993 Sn\n0.000000 0.695993 0.157168 Sn\n0.000000 0.304007 0.842832 Sn\n0.000000 0.695993 0.842832 Sn\n0.304007 0.842832 0.000000 Sn\n0.842832 0.000000 0.695993 Sn\n0.842832 0.000000 0.304007 Sn\n0.695993 0.157168 0.000000 Sn\n0.157168 0.000000 0.695993 Sn\n0.695993 0.842832 0.000000 Sn\n0.157168 0.000000 0.304007 Sn\n0.804007 0.500000 0.657168 Sn\n0.195993 0.500000 0.657168 Sn\n0.342832 0.804007 0.500000 Sn\n0.500000 0.657168 0.195993 Sn\n0.500000 0.342832 0.804007 Sn\n0.000000 0.304007 0.157168 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.657168 0.804007 Sn\n0.342832 0.195993 0.500000 Sn\n0.657168 0.195993 0.500000 Sn\n0.195993 0.500000 0.342832 Sn\n0.804007 0.500000 0.342832 Sn\n0.304007 0.157168 0.000000 Sn\n0.657168 0.804007 0.500000 Sn\n",
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"updated_at": "2022-09-04T14:36:13.937663Z",
"structure_string": "Rb3 Ir1 N6 O12\n1.0\n6.467427 -0.000000 3.733970\n2.155809 6.097548 3.733970\n0.000000 -0.000000 7.467941\nRb Ir N O\n3 1 6 12\ndirect\n0.750000 0.750000 0.749999 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ir\n0.808077 0.808076 0.191923 N\n0.191924 0.808076 0.191924 N\n0.191924 0.191924 0.808076 N\n0.808076 0.191924 0.808076 N\n0.191924 0.808076 0.808076 N\n0.808076 0.191924 0.191924 N\n0.410792 0.000000 0.589208 O\n0.000000 0.410792 0.589208 O\n0.000000 0.000000 0.589208 O\n0.000000 0.589208 -0.000000 O\n0.000000 0.589208 0.410792 O\n0.410792 0.000000 -0.000000 O\n0.000000 0.410792 -0.000000 O\n0.589209 0.000000 0.410791 O\n0.589209 0.410792 -0.000000 O\n0.410792 0.589208 -0.000000 O\n0.589209 0.000000 -0.000000 O\n0.000000 0.000000 0.410792 O\n",
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"structure_string": "Ba6 Li24\n1.0\n10.708719 0.000000 0.000000\n-5.354360 9.274023 0.000000\n0.000000 0.000000 8.756359\nBa Li\n6 24\ndirect\n0.471431 0.942863 0.250000 Ba\n0.942863 0.471431 0.750000 Ba\n0.057137 0.528568 0.250000 Ba\n0.471431 0.528568 0.250000 Ba\n0.528568 0.057137 0.750000 Ba\n0.528568 0.471431 0.750000 Ba\n0.836226 0.672451 0.433081 Li\n0.163774 0.836226 0.566919 Li\n0.672451 0.836226 0.566919 Li\n0.327548 0.163774 0.066919 Li\n0.836226 0.163774 0.066919 Li\n0.163774 0.327548 0.566919 Li\n0.900239 0.800477 0.750000 Li\n0.099761 0.900238 0.250000 Li\n0.800477 0.900238 0.250000 Li\n0.163774 0.836226 0.933081 Li\n0.099761 0.199523 0.250000 Li\n0.333333 0.666666 0.914635 Li\n0.666667 0.333333 0.414635 Li\n0.666667 0.333333 0.085365 Li\n0.333333 0.666666 0.585365 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.836226 0.163774 0.433081 Li\n0.836226 0.672451 0.066919 Li\n0.327548 0.163774 0.433081 Li\n0.672451 0.836226 0.933081 Li\n0.163774 0.327548 0.933081 Li\n0.900239 0.099761 0.750000 Li\n0.199523 0.099761 0.750000 Li\n",
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{
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"created_at": "2022-09-04T14:38:10.821065Z",
"updated_at": "2022-09-04T14:38:10.821098Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n5.912843 -0.000000 -3.104319\n-1.629806 5.683789 -3.104319\n-0.273322 -0.362714 6.662700\nMg Sb O\n2 4 8\ndirect\n0.375000 0.625001 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 0.000000 0.500000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.750426 0.751282 0.500853 O\n0.750429 0.249574 0.999146 O\n0.248719 0.249574 0.999147 O\n0.249573 0.248719 0.499146 O\n0.249573 0.750429 0.499146 O\n0.249570 0.750427 0.000853 O\n0.750427 0.249571 0.500853 O\n0.751281 0.750427 0.000853 O\n",
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"volume": 210.60025877678905,
"volume_molar": 9.059031446044635,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7385750357142853,
"spacegroup": 227
},
{
"id": "jvasp-98009",
"created_at": "2022-09-04T14:36:07.845141Z",
"updated_at": "2022-09-04T14:36:07.845161Z",
"structure_string": "Ce4 In2 Pt4\n1.0\n3.775026 -0.000000 0.000000\n0.000000 7.869919 0.000000\n0.000000 0.000000 7.869919\nCe In Pt\n4 2 4\ndirect\n0.500001 0.828337 0.671663 Ce\n0.500001 0.328337 0.828337 Ce\n0.500001 0.171663 0.328337 Ce\n0.500001 0.671663 0.171663 Ce\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.131568 0.631568 Pt\n0.000000 0.631568 0.868432 Pt\n0.000000 0.368432 0.131568 Pt\n0.000000 0.868432 0.368432 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pt"
],
"chemical_system": "Ce-In-Pt",
"density": 11.153440831055025,
"density_atomic": 0.04277002734664541,
"volume": 233.80859495251954,
"volume_molar": 14.080282697018982,
"formula_full": "Ce4 In2 Pt4",
"formula_reduced": "Ce2InPt2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.7210427539999995,
"spacegroup": 127
}
]
}