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"structure_string": "Tb12 S12 N4\n1.0\n3.843405 0.000000 0.000000\n-0.000000 11.963740 0.000000\n0.000000 0.000000 12.878831\nTb S N\n12 12 4\ndirect\n0.749999 0.931738 0.369037 Tb\n0.749999 0.431738 0.130963 Tb\n0.250000 0.568262 0.869037 Tb\n0.749999 0.286361 0.360390 Tb\n0.250000 0.713639 0.639610 Tb\n0.749999 0.786361 0.139610 Tb\n0.250000 0.213639 0.860389 Tb\n0.749999 0.452615 0.643196 Tb\n0.250000 0.547385 0.356804 Tb\n0.749999 0.952615 0.856804 Tb\n0.250000 0.047385 0.143196 Tb\n0.250000 0.068262 0.630962 Tb\n0.749999 0.907108 0.600308 S\n0.250000 0.274942 0.191710 S\n0.749999 0.725058 0.808290 S\n0.749999 0.134005 0.991513 S\n0.250000 0.865995 0.008486 S\n0.749999 0.634005 0.508486 S\n0.250000 0.365995 0.491513 S\n0.250000 0.592892 0.100308 S\n0.250000 0.092892 0.399692 S\n0.749999 0.407108 0.899692 S\n0.749999 0.225058 0.691710 S\n0.250000 0.774942 0.308290 S\n0.250000 0.535841 0.701832 N\n0.749999 0.964159 0.201832 N\n0.250000 0.035841 0.798168 N\n0.749999 0.464159 0.298168 N\n",
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{
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{
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"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.138152 0.000000 0.000000\n0.000000 9.295348 0.000000\n0.000000 0.000000 12.560125\nRb Zn Cl\n8 4 16\ndirect\n0.750000 0.371958 0.588301 Rb\n0.750000 0.521405 0.173124 Rb\n0.750000 0.021405 0.326876 Rb\n0.750000 0.871958 0.911700 Rb\n0.250000 0.628042 0.411700 Rb\n0.250000 0.478595 0.826876 Rb\n0.250000 0.978595 0.673124 Rb\n0.250000 0.128042 0.088301 Rb\n0.750000 0.773246 0.576856 Zn\n0.250000 0.726754 0.076856 Zn\n0.250000 0.226754 0.423145 Zn\n0.750000 0.273246 0.923145 Zn\n0.007226 0.673883 0.654046 Cl\n0.750000 0.686338 0.406193 Cl\n0.992773 0.826117 0.154045 Cl\n0.492773 0.173883 0.845955 Cl\n0.507226 0.326117 0.345955 Cl\n0.750000 0.016685 0.592919 Cl\n0.492773 0.673883 0.654046 Cl\n0.507226 0.826117 0.154045 Cl\n0.007226 0.173883 0.845955 Cl\n0.750000 0.186338 0.093807 Cl\n0.250000 0.813663 0.906193 Cl\n0.250000 0.313662 0.593808 Cl\n0.750000 0.516685 0.907082 Cl\n0.250000 0.983315 0.407081 Cl\n0.250000 0.483315 0.092919 Cl\n0.992773 0.326117 0.345955 Cl\n",
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{
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{
"id": "jvasp-96042",
"created_at": "2022-09-04T14:36:12.105237Z",
"updated_at": "2022-09-04T14:36:12.105262Z",
"structure_string": "Ca4 Rh8 O16\n1.0\n3.143710 -0.000000 0.000000\n0.000000 9.062431 0.000000\n0.000000 0.000000 10.832246\nCa Rh O\n4 8 16\ndirect\n0.250000 0.734167 0.160372 Ca\n0.750000 0.265833 0.839628 Ca\n0.250000 0.234167 0.339628 Ca\n0.750000 0.765833 0.660372 Ca\n0.250000 0.552862 0.383358 Rh\n0.250000 0.052863 0.116642 Rh\n0.750000 0.947137 0.883358 Rh\n0.750000 0.907782 0.401634 Rh\n0.250000 0.092218 0.598366 Rh\n0.750000 0.407782 0.098366 Rh\n0.250000 0.592218 0.901634 Rh\n0.750000 0.447137 0.616643 Rh\n0.250000 0.807654 0.831593 O\n0.750000 0.192345 0.168407 O\n0.250000 0.587888 0.572955 O\n0.750000 0.617900 0.027261 O\n0.250000 0.382100 0.972740 O\n0.750000 0.117900 0.472739 O\n0.250000 0.882100 0.527261 O\n0.750000 0.543112 0.788408 O\n0.250000 0.456888 0.211592 O\n0.750000 0.043112 0.711593 O\n0.250000 0.956888 0.288408 O\n0.750000 0.912112 0.072955 O\n0.250000 0.087888 0.927045 O\n0.750000 0.412112 0.427045 O\n0.750000 0.692345 0.331593 O\n0.250000 0.307655 0.668407 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Rh",
"O"
],
"chemical_system": "Ca-O-Rh",
"density": 6.669698189189639,
"density_atomic": 0.09073029596997195,
"volume": 308.60695097111625,
"volume_molar": 6.637408922366002,
"formula_full": "Ca4 Rh8 O16",
"formula_reduced": "Ca(RhO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.208102917142857,
"spacegroup": 62
},
{
"id": "jvasp-42750",
"created_at": "2022-09-04T14:36:15.980250Z",
"updated_at": "2022-09-04T14:36:15.980280Z",
"structure_string": "Li6 Co6 O5 F11\n1.0\n5.812853 -0.014035 -0.011047\n-2.893951 5.106156 0.021931\n-2.892235 -1.594914 9.801285\nLi Co O F\n6 6 5 11\ndirect\n0.254975 0.628085 0.881984 Li\n0.636535 0.829549 0.443387 Li\n-0.002436 0.501105 0.494116 Li\n0.238170 0.103717 0.372428 Li\n0.627070 0.062693 0.191287 Li\n-0.007509 -0.002551 0.987558 Li\n0.604513 0.521423 0.687746 Co\n0.617697 0.305461 0.929988 Co\n0.596512 0.570450 0.184709 Co\n0.606067 0.081199 0.689285 Co\n0.164300 0.081212 0.689292 Co\n0.158764 0.570451 0.184719 Co\n0.374860 0.187133 0.562752 O\n0.383474 0.692466 0.074420 O\n0.843045 0.417751 0.818571 O\n0.397648 0.974381 0.821007 O\n0.393187 0.417762 0.818583 O\n0.396790 0.199840 0.061184 F\n0.860313 0.927612 0.793125 F\n0.397095 0.700848 0.570979 F\n0.874635 0.700836 0.570998 F\n0.850682 0.924437 0.310976 F\n0.384953 0.924455 0.310990 F\n0.385697 0.446205 0.324992 F\n0.857832 0.660570 0.055045 F\n0.868230 0.446858 0.289462 F\n0.872646 0.176198 0.569231 F\n0.864257 0.199859 0.061176 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.9110276259009633,
"density_atomic": 0.09638315311081413,
"volume": 290.50720064955436,
"volume_molar": 6.248125907518499,
"formula_full": "Li6 Co6 O5 F11",
"formula_reduced": "Li6Co6O5F11",
"formula_anonymous": "A5B6C6D11",
"energy_above_hull": 1.4986123574107146,
"spacegroup": 8
}
]
}