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{
"id": "jvasp-55237",
"created_at": "2022-09-04T14:38:12.014089Z",
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"structure_string": "Lu8 Zn4 S16\n1.0\n6.256414 0.000000 0.000000\n0.000000 7.678383 0.000000\n0.000000 0.000000 13.216376\nLu Zn S\n8 4 16\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.002880 0.750000 0.265273 Lu\n0.502880 0.250000 0.234727 Lu\n0.997119 0.250000 0.734727 Lu\n0.497119 0.750000 0.765273 Lu\n0.912789 0.750000 0.592131 Zn\n0.412790 0.250000 0.907870 Zn\n0.087210 0.250000 0.407870 Zn\n0.587210 0.750000 0.092130 Zn\n0.721429 0.250000 0.409943 S\n0.221429 0.750000 0.090057 S\n0.753370 0.750000 0.427487 S\n0.253370 0.250000 0.072513 S\n0.246630 0.250000 0.572513 S\n0.746629 0.750000 0.927488 S\n0.759651 0.991704 0.168883 S\n0.759651 0.508296 0.168883 S\n0.240349 0.491704 0.831117 S\n0.740348 0.508296 0.668883 S\n0.240349 0.008296 0.831117 S\n0.740348 0.991704 0.668883 S\n0.778571 0.250000 0.909943 S\n0.259651 0.491704 0.331117 S\n0.259651 0.008296 0.331117 S\n0.278571 0.750000 0.590057 S\n",
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{
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{
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"updated_at": "2022-09-04T14:38:08.186473Z",
"structure_string": "Ti12 Mn12 Si24\n1.0\n7.695616 0.000000 0.000000\n0.000000 8.684696 -0.000000\n0.000000 0.000000 9.495653\nTi Mn Si\n12 12 24\ndirect\n0.239634 0.828146 0.453141 Ti\n0.239634 0.171855 0.546859 Ti\n0.760366 0.328146 0.046859 Ti\n0.760366 0.671855 0.953140 Ti\n0.760366 0.171855 0.546859 Ti\n0.760366 0.828146 0.453141 Ti\n0.239634 0.671855 0.953140 Ti\n0.239634 0.328146 0.046859 Ti\n0.000000 0.331107 0.320638 Ti\n0.000000 0.668893 0.679362 Ti\n0.000000 0.831107 0.179362 Ti\n0.000000 0.168893 0.820638 Ti\n0.243692 0.500000 0.500000 Mn\n0.248167 0.584415 0.246861 Mn\n0.248167 0.415586 0.753139 Mn\n0.751833 0.084415 0.253139 Mn\n0.751833 0.915586 0.746861 Mn\n0.751833 0.415586 0.753139 Mn\n0.751833 0.584415 0.246861 Mn\n0.248167 0.915586 0.746861 Mn\n0.243692 0.000000 0.000000 Mn\n0.756309 0.500000 0.500000 Mn\n0.248167 0.084415 0.253139 Mn\n0.756309 0.000000 0.000000 Mn\n0.500000 0.037001 0.377065 Si\n0.654969 0.331777 0.317725 Si\n0.000000 0.462269 0.879224 Si\n0.000000 0.537731 0.120776 Si\n0.000000 0.962270 0.620776 Si\n0.000000 0.037731 0.379224 Si\n0.000000 0.370433 0.602715 Si\n0.000000 0.629567 0.397285 Si\n0.000000 0.870434 0.897285 Si\n0.500000 0.374357 0.595715 Si\n0.500000 0.625644 0.404285 Si\n0.345031 0.168223 0.817724 Si\n0.500000 0.874357 0.904285 Si\n0.500000 0.462999 0.877065 Si\n0.500000 0.537001 0.122935 Si\n0.500000 0.962999 0.622935 Si\n0.000000 0.129567 0.102715 Si\n0.345031 0.331777 0.317725 Si\n0.654969 0.831778 0.182275 Si\n0.345031 0.831778 0.182275 Si\n0.654969 0.168223 0.817724 Si\n0.654969 0.668223 0.682275 Si\n0.500000 0.125643 0.095715 Si\n0.345031 0.668223 0.682275 Si\n",
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{
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"created_at": "2022-09-04T14:36:16.758308Z",
"updated_at": "2022-09-04T14:36:16.758327Z",
"structure_string": "Ba12 Al4 H4 O16\n1.0\n10.563874 0.000000 0.000000\n0.000000 8.236890 -0.000000\n0.000000 0.000000 7.292094\nBa Al H O\n12 4 4 16\ndirect\n0.834137 0.025296 0.399099 Ba\n0.535764 0.750000 0.401137 Ba\n0.035765 0.750000 0.098862 Ba\n0.464235 0.250000 0.598862 Ba\n0.334137 0.025296 0.100901 Ba\n0.834137 0.474704 0.399099 Ba\n0.964235 0.250000 0.901137 Ba\n0.165863 0.974704 0.600901 Ba\n0.665863 0.974704 0.899098 Ba\n0.165863 0.525296 0.600901 Ba\n0.334137 0.474704 0.100901 Ba\n0.665863 0.525296 0.899098 Ba\n0.603422 0.250000 0.189103 Al\n0.103422 0.250000 0.310897 Al\n0.396577 0.750000 0.810897 Al\n0.896577 0.750000 0.689102 Al\n0.769988 0.750000 0.160523 H\n0.269988 0.750000 0.339477 H\n0.230012 0.250000 0.839476 H\n0.730011 0.250000 0.660523 H\n0.267963 0.250000 0.371614 O\n0.767963 0.250000 0.128386 O\n0.988501 0.750000 0.482395 O\n0.488501 0.750000 0.017605 O\n0.011499 0.250000 0.517604 O\n0.511499 0.250000 0.982395 O\n0.232037 0.750000 0.871613 O\n0.072329 0.065304 0.194723 O\n0.927670 0.565304 0.805276 O\n0.427671 0.934696 0.694723 O\n0.927670 0.934696 0.805276 O\n0.427671 0.565304 0.694723 O\n0.072329 0.434696 0.194723 O\n0.572329 0.065304 0.305276 O\n0.572329 0.434696 0.305276 O\n0.732037 0.750000 0.628386 O\n",
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{
"id": "jvasp-97609",
"created_at": "2022-09-04T14:35:51.284650Z",
"updated_at": "2022-09-04T14:35:51.284662Z",
"structure_string": "Sc24 Co8\n1.0\n5.756064 0.000000 0.000000\n-0.000000 8.535405 0.000000\n0.000000 0.000000 12.912447\nSc Co\n24 8\ndirect\n0.549560 0.750000 0.645329 Sc\n0.745595 0.435473 0.035537 Sc\n0.245595 0.564527 0.464463 Sc\n0.254405 0.935474 0.964463 Sc\n0.754404 0.064527 0.535537 Sc\n0.254405 0.564527 0.964463 Sc\n0.754404 0.435473 0.535537 Sc\n0.745595 0.064527 0.035537 Sc\n0.245595 0.935474 0.464463 Sc\n0.407583 0.567107 0.212965 Sc\n0.092417 0.932894 0.712965 Sc\n0.592417 0.067107 0.787035 Sc\n0.907582 0.432893 0.287035 Sc\n0.592417 0.432893 0.787035 Sc\n0.049560 0.250000 0.854671 Sc\n0.092417 0.567107 0.712965 Sc\n0.950439 0.750000 0.145329 Sc\n0.785532 0.750000 0.891503 Sc\n0.285533 0.250000 0.608497 Sc\n0.450440 0.250000 0.354671 Sc\n0.714467 0.750000 0.391503 Sc\n0.407583 0.932894 0.212965 Sc\n0.907582 0.067107 0.287035 Sc\n0.214467 0.250000 0.108497 Sc\n0.628537 0.250000 0.180498 Co\n0.949717 0.750000 0.560438 Co\n0.449717 0.250000 0.939562 Co\n0.050283 0.250000 0.439562 Co\n0.550282 0.750000 0.060438 Co\n0.371463 0.750000 0.819503 Co\n0.871462 0.250000 0.680498 Co\n0.128537 0.750000 0.319502 Co\n",
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{
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"updated_at": "2022-09-04T14:38:14.757436Z",
"structure_string": "Ge8 As8 Se8\n1.0\n5.162424 0.000000 0.000000\n0.000000 10.359219 0.000000\n0.000000 0.000000 11.856373\nGe As Se\n8 8 8\ndirect\n0.250000 0.000000 0.765650 Ge\n0.250000 0.500000 0.734350 Ge\n0.749999 0.000000 0.234350 Ge\n0.749999 0.500000 0.265650 Ge\n0.295190 0.250000 0.250000 Ge\n0.204809 0.750000 0.250000 Ge\n0.704809 0.750000 0.750000 Ge\n0.795190 0.250000 0.750000 Ge\n0.578681 0.414401 0.872222 As\n0.578681 0.085599 0.627778 As\n0.921318 0.914401 0.627778 As\n0.921318 0.585600 0.872222 As\n0.421318 0.585600 0.127778 As\n0.421318 0.914401 0.372222 As\n0.078681 0.085599 0.372222 As\n0.078681 0.414401 0.127778 As\n0.925987 0.842891 0.107678 Se\n0.925987 0.657109 0.392322 Se\n0.574012 0.342891 0.392322 Se\n0.574012 0.157109 0.107678 Se\n0.074012 0.157109 0.892322 Se\n0.074012 0.342891 0.607678 Se\n0.425987 0.657109 0.607678 Se\n0.425987 0.842891 0.892322 Se\n",
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{
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"created_at": "2022-09-04T14:38:51.943560Z",
"updated_at": "2022-09-04T14:38:51.943586Z",
"structure_string": "Te12 Rh2 Br6\n1.0\n8.736720 0.089053 -2.855844\n-3.962490 7.786969 -2.855844\n0.053981 0.089053 9.191475\nTe Rh Br\n12 2 6\ndirect\n0.922519 0.169786 0.192802 Te\n0.330213 0.577481 0.307198 Te\n0.577481 0.307198 0.330213 Te\n0.830213 0.807198 0.077482 Te\n0.807198 0.077480 0.830213 Te\n0.077481 0.830213 0.807198 Te\n0.307198 0.330213 0.577481 Te\n0.422519 0.692802 0.669787 Te\n0.692802 0.669787 0.422519 Te\n0.169787 0.192801 0.922518 Te\n0.192802 0.922519 0.169787 Te\n0.669787 0.422518 0.692802 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.478384 0.750000 0.021617 Br\n0.978384 0.521616 0.250000 Br\n0.250000 0.978384 0.521616 Br\n0.521616 0.249999 0.978384 Br\n0.750000 0.021616 0.478384 Br\n0.021616 0.478384 0.750000 Br\n",
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{
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"created_at": "2022-09-04T14:37:40.601540Z",
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"structure_string": "Be6 Cd8 Si6 Se2 O24\n1.0\n8.585742 -0.000000 0.000000\n0.000000 8.585742 0.000000\n-0.000000 0.000000 8.585742\nBe Cd Si Se O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.324394 0.324394 0.675606 Cd\n0.175606 0.175606 0.175606 Cd\n0.675606 0.675606 0.675606 Cd\n0.824394 0.175606 0.824394 Cd\n0.824394 0.824394 0.175606 Cd\n0.675606 0.324394 0.324394 Cd\n0.324394 0.675606 0.324394 Cd\n0.175606 0.824394 0.824394 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.355425 0.644345 0.068787 O\n0.355655 0.068787 0.644574 O\n0.068787 0.355425 0.644345 O\n0.068787 0.644574 0.355655 O\n0.644345 0.931213 0.644574 O\n0.931213 0.644574 0.644345 O\n0.644345 0.068787 0.355425 O\n0.355655 0.931213 0.355425 O\n0.931213 0.355425 0.355655 O\n0.144345 0.855425 0.568787 O\n0.855655 0.144574 0.568787 O\n0.855425 0.431213 0.855655 O\n0.568787 0.144345 0.855425 O\n0.144574 0.568787 0.855655 O\n0.144574 0.431213 0.144345 O\n0.355425 0.355655 0.931213 O\n0.144345 0.144574 0.431213 O\n0.855655 0.855425 0.431213 O\n0.568787 0.855655 0.144574 O\n0.431213 0.855655 0.855425 O\n0.855425 0.568787 0.144345 O\n0.644574 0.355655 0.068787 O\n0.431213 0.144345 0.144574 O\n0.644574 0.644345 0.931213 O\n",
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{
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{
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"structure_string": "Na4 Lu4 Cl16\n1.0\n6.119189 0.000000 0.000000\n0.000000 6.553277 0.000000\n0.000000 0.000000 15.761535\nNa Lu Cl\n4 4 16\ndirect\n0.000000 0.250000 0.680624 Na\n0.500000 0.750000 0.819376 Na\n0.000000 0.750000 0.319376 Na\n0.500000 0.250000 0.180624 Na\n0.500000 0.250000 0.427246 Lu\n0.000000 0.250000 0.927245 Lu\n0.000000 0.750000 0.072754 Lu\n0.500000 0.750000 0.572754 Lu\n0.756242 0.401774 0.816913 Cl\n0.243758 0.598227 0.183086 Cl\n0.743758 0.901774 0.683086 Cl\n0.263641 0.575840 0.449779 Cl\n0.256242 0.098227 0.316913 Cl\n0.743758 0.401774 0.316913 Cl\n0.236359 0.575840 0.949779 Cl\n0.756242 0.901774 0.183086 Cl\n0.763641 0.924161 0.949779 Cl\n0.263641 0.075840 0.550221 Cl\n0.736359 0.424161 0.550221 Cl\n0.236359 0.075840 0.050221 Cl\n0.763641 0.424161 0.050221 Cl\n0.256242 0.598227 0.683086 Cl\n0.736359 0.924161 0.449779 Cl\n0.243758 0.098227 0.816913 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Lu-Na",
"density": 3.570603632141067,
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"volume_molar": 15.859539178199832,
"formula_full": "Na4 Lu4 Cl16",
"formula_reduced": "NaLuCl4",
"formula_anonymous": "ABC4",
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"spacegroup": 60
},
{
"id": "jvasp-57864",
"created_at": "2022-09-04T14:38:34.644401Z",
"updated_at": "2022-09-04T14:38:34.644414Z",
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"formula_full": "Mn4 Sb8 S16",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-80149",
"created_at": "2022-09-04T14:37:13.336516Z",
"updated_at": "2022-09-04T14:37:13.336542Z",
"structure_string": "Cu1 Si1 Ir2\n1.0\n-7.987580 0.000000 -4.611631\n-8.252627 -0.018304 5.070707\n-5.404774 8.036642 0.138080\nCu Si Ir\n1 1 2\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Si\n0.767234 0.000000 0.000000 Ir\n0.232766 0.000000 0.000000 Ir\n",
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],
"chemical_system": "Cu-Ir-Si",
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"density_atomic": 0.0063307064028700405,
"volume": 631.8410214358686,
"volume_molar": 95.12588922572445,
"formula_full": "Cu1 Si1 Ir2",
"formula_reduced": "CuSiIr2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
}
]
}