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"structure_string": "Li12 Cr4 O16\n1.0\n4.106476 4.096452 0.000000\n-4.106476 4.096452 0.000000\n0.000000 3.906567 8.178538\nLi Cr O\n12 4 16\ndirect\n0.940531 0.694977 0.866916 Li\n0.694977 0.940531 0.366916 Li\n0.818623 0.562031 0.619325 Li\n0.439182 0.669517 0.875777 Li\n0.330483 0.560818 0.624223 Li\n0.437969 0.181377 0.880675 Li\n0.562031 0.818623 0.119325 Li\n0.669517 0.439182 0.375777 Li\n0.560818 0.330483 0.124223 Li\n0.181377 0.437969 0.380675 Li\n0.305023 0.059469 0.633084 Li\n0.059469 0.305023 0.133084 Li\n0.938877 0.215525 0.876496 Cr\n0.215525 0.938877 0.376496 Cr\n0.784475 0.061123 0.623504 Cr\n0.061123 0.784475 0.123504 Cr\n0.720346 0.959893 0.855264 O\n0.959893 0.720346 0.355264 O\n0.578936 0.828960 0.632813 O\n0.704604 0.415150 0.882341 O\n0.167829 0.944027 0.895140 O\n0.828960 0.578936 0.132813 O\n0.415150 0.704604 0.382341 O\n0.944027 0.167829 0.395140 O\n0.055973 0.832171 0.604860 O\n0.584850 0.295396 0.617659 O\n0.171040 0.421064 0.867187 O\n0.832171 0.055973 0.104860 O\n0.295396 0.584850 0.117659 O\n0.421064 0.171040 0.367187 O\n0.040107 0.279654 0.644736 O\n0.279654 0.040107 0.144736 O\n",
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Li-O",
"density": 3.3026714254696237,
"density_atomic": 0.11629663463645117,
"volume": 275.15843515191585,
"volume_molar": 5.1782588368317795,
"formula_full": "Li12 Cr4 O16",
"formula_reduced": "Li3CrO4",
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"updated_at": "2021-11-28T01:35:04.911000Z",
"spacegroup": 15
},
{
"id": "mp-1218991",
"created_at": "2022-09-04T14:40:40.631012Z",
"structure_string": "Sm1 Zn1 Cu1 P2\n1.0\n2.017445 -3.494317 0.000000\n2.017445 3.494317 0.000000\n0.000000 0.000000 6.645956\nSm Zn Cu P\n1 1 1 2\ndirect\n0.666667 0.333333 0.014859 Sm\n0.333333 0.666667 0.624933 Zn\n0.000000 0.000000 0.361846 Cu\n0.000000 0.000000 0.738974 P\n0.333333 0.666667 0.259388 P\n",
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"elements": [
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],
"chemical_system": "Cu-P-Sm-Zn",
"density": 6.04764421902794,
"density_atomic": 0.053360334353578794,
"volume": 93.70256128585629,
"volume_molar": 11.285800272719065,
"formula_full": "Sm1 Zn1 Cu1 P2",
"formula_reduced": "SmZnCuP2",
"formula_anonymous": "ABCD2",
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"energy_uncorrected": -24.72396109,
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"updated_at": "2021-11-28T01:35:04.105000Z",
"spacegroup": 156
},
{
"id": "mp-554894",
"created_at": "2022-09-04T14:40:40.637773Z",
"structure_string": "Mg2 Tl2 P2 H24 O20\n1.0\n6.142846 0.000000 0.000000\n0.000000 6.909106 0.000000\n0.000000 0.000000 11.366224\nMg Tl P H O\n2 2 2 24 20\ndirect\n0.383194 0.500000 0.878259 Mg\n0.616806 0.000000 0.378259 Mg\n0.628330 0.000000 0.733152 Tl\n0.371670 0.500000 0.233152 Tl\n0.013754 0.000000 0.012536 P\n0.986246 0.500000 0.512536 P\n0.168302 0.000000 0.342664 H\n0.603992 0.323500 0.523000 H\n0.800251 0.204800 0.189953 H\n0.826858 0.675827 0.311379 H\n0.199749 0.295200 0.689953 H\n0.603992 0.676500 0.523000 H\n0.006834 0.617806 0.000939 H\n0.800251 0.795200 0.189953 H\n0.199749 0.704800 0.689953 H\n0.173142 0.824173 0.811379 H\n0.272242 0.000000 0.211373 H\n0.643870 0.249391 0.011602 H\n0.396008 0.823500 0.023000 H\n0.173142 0.175827 0.811379 H\n0.356130 0.749391 0.511602 H\n0.993166 0.117806 0.500939 H\n0.727758 0.500000 0.711373 H\n0.006834 0.382194 0.000939 H\n0.396008 0.176500 0.023000 H\n0.831698 0.500000 0.842664 H\n0.826858 0.324173 0.311379 H\n0.993166 0.882194 0.500939 H\n0.643870 0.750609 0.011602 H\n0.356130 0.250609 0.511602 H\n0.510851 0.788816 0.496504 O\n0.693502 0.500000 0.798411 O\n0.731566 0.773183 0.269481 O\n0.892033 0.814538 0.054778 O\n0.268434 0.726817 0.769481 O\n0.107967 0.685462 0.554778 O\n0.966252 0.500000 0.376450 O\n0.246445 0.000000 0.068997 O\n0.268434 0.273183 0.769481 O\n0.489149 0.711184 0.996504 O\n0.731566 0.226817 0.269481 O\n0.510851 0.211184 0.496504 O\n0.306498 0.000000 0.298411 O\n0.753555 0.500000 0.568997 O\n0.892033 0.185462 0.054778 O\n0.065626 0.500000 0.959044 O\n0.033748 0.000000 0.876450 O\n0.107967 0.314538 0.554778 O\n0.934374 0.000000 0.459044 O\n0.489149 0.288816 0.996504 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Tl",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P-Tl",
"density": 2.9723852336531986,
"density_atomic": 0.10364833027080059,
"volume": 482.4004387660243,
"volume_molar": 5.810166689869519,
"formula_full": "Mg2 Tl2 P2 H24 O20",
"formula_reduced": "MgTlP(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -282.01206309,
"energy_per_atom": -5.640241261800001,
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"updated_at": "2021-11-28T01:35:07.113000Z",
"spacegroup": 31
}
]
}