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{
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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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{
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"created_at": "2022-09-04T14:36:22.049994Z",
"updated_at": "2022-09-04T14:36:22.050016Z",
"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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"created_at": "2022-09-04T14:38:14.519437Z",
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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": "Na8 Te8 O20\n1.0\n4.748213 0.000000 -0.986876\n-0.428782 9.445539 -2.063023\n0.036742 0.076360 12.092897\nNa Te O\n8 8 20\ndirect\n0.933090 0.590289 0.897025 Na\n0.163965 0.206787 0.341126 Na\n0.822839 0.293214 0.658874 Na\n0.836034 0.793214 0.658874 Na\n0.177161 0.706787 0.341126 Na\n0.066910 0.409711 0.102975 Na\n0.963934 0.090289 0.897025 Na\n0.036066 0.909712 0.102975 Na\n0.776293 0.954672 0.379192 Te\n0.554013 0.175057 0.119973 Te\n0.434039 0.324943 0.880027 Te\n0.445986 0.824943 0.880027 Te\n0.565960 0.675057 0.119973 Te\n0.602899 0.454672 0.379192 Te\n0.223706 0.045328 0.620808 Te\n0.397101 0.545328 0.620808 Te\n0.236979 0.459573 0.296322 O\n0.940657 0.040427 0.703678 O\n0.499596 0.363143 0.495131 O\n0.944995 0.654093 0.105147 O\n0.004465 0.136857 0.504869 O\n0.500404 0.636857 0.504869 O\n0.995535 0.863144 0.495131 O\n0.644968 0.241785 0.292930 O\n0.352037 0.258215 0.707070 O\n0.355032 0.758215 0.707070 O\n0.059343 0.959574 0.296322 O\n0.647962 0.741785 0.292930 O\n0.480432 0.136262 0.906888 O\n0.426455 0.636262 0.906888 O\n0.519568 0.863738 0.093112 O\n0.160152 0.154093 0.105148 O\n0.055005 0.345908 0.894853 O\n0.839847 0.845908 0.894853 O\n0.573545 0.363738 0.093112 O\n0.763020 0.540427 0.703678 O\n",
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{
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"created_at": "2022-09-04T14:35:49.290149Z",
"updated_at": "2022-09-04T14:35:49.290171Z",
"structure_string": "Nd8 N4 Cl12\n1.0\n6.251099 -0.000000 0.000000\n0.000000 6.854459 0.000000\n0.000000 0.000000 13.463579\nNd N Cl\n8 4 12\ndirect\n0.006022 0.823149 0.907545 Nd\n0.493979 0.823149 0.092455 Nd\n0.993979 0.676851 0.407545 Nd\n0.993979 0.176851 0.092455 Nd\n0.493979 0.323149 0.407545 Nd\n0.506022 0.176851 0.907545 Nd\n0.006022 0.323149 0.592455 Nd\n0.506022 0.676851 0.592455 Nd\n0.750000 0.492516 0.500000 N\n0.750000 0.992516 0.000000 N\n0.250000 0.507484 0.500000 N\n0.250000 0.007484 0.000000 N\n0.250000 0.997575 0.500000 Cl\n0.250000 0.497575 0.000000 Cl\n0.911302 0.151237 0.786349 Cl\n0.088698 0.848763 0.213651 Cl\n0.588698 0.651237 0.286349 Cl\n0.411302 0.848763 0.786349 Cl\n0.911302 0.651237 0.713651 Cl\n0.411302 0.348763 0.713651 Cl\n0.588698 0.151237 0.213651 Cl\n0.088698 0.348763 0.286349 Cl\n0.750000 0.502425 0.000000 Cl\n0.750000 0.002425 0.500000 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd",
"density": 4.707417193238054,
"density_atomic": 0.041602665669345576,
"volume": 576.8861108744796,
"volume_molar": 14.475372342396179,
"formula_full": "Nd8 N4 Cl12",
"formula_reduced": "Nd2NCl3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.2405480754166662,
"spacegroup": 60
},
{
"id": "jvasp-98030",
"created_at": "2022-09-04T14:35:50.662741Z",
"updated_at": "2022-09-04T14:35:50.662771Z",
"structure_string": "Mo6 S6 Br2\n1.0\n6.527598 -0.001178 -0.506797\n-0.547578 6.504590 -0.506796\n-0.001083 -0.001178 6.547242\nMo S Br\n6 6 2\ndirect\n0.408253 0.548615 0.222373 Mo\n0.222374 0.408253 0.548615 Mo\n0.548616 0.222373 0.408253 Mo\n0.591747 0.451384 0.777626 Mo\n0.777627 0.591746 0.451384 Mo\n0.451385 0.777626 0.591746 Mo\n0.132482 0.719226 0.375900 S\n0.375901 0.132482 0.719226 S\n0.719226 0.375901 0.132482 S\n0.867518 0.280774 0.624098 S\n0.624099 0.867518 0.280773 S\n0.280774 0.624099 0.867517 S\n0.187049 0.187048 0.187048 Br\n0.812952 0.812951 0.812950 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mo",
"S",
"Br"
],
"chemical_system": "Br-Mo-S",
"density": 5.542533245484967,
"density_atomic": 0.05036340561170671,
"volume": 277.979612974103,
"volume_molar": 11.95737398385979,
"formula_full": "Mo6 S6 Br2",
"formula_reduced": "Mo3S3Br",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.731721686428571,
"spacegroup": 148
}
]
}