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{
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{
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{
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{
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"structure_string": "Sr3 Sn3 Au8\n1.0\n2.387878 8.657245 0.000000\n-2.387878 8.657245 0.000000\n0.000000 5.511972 8.205737\nSr Sn Au\n3 3 8\ndirect\n0.698095 0.698095 0.274149 Sr\n0.301905 0.301905 0.725851 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sn\n0.329126 0.329126 0.317753 Sn\n0.670874 0.670874 0.682247 Sn\n0.872858 0.872858 0.852585 Au\n0.127142 0.127142 0.147415 Au\n0.136974 0.136974 0.577552 Au\n0.863026 0.863026 0.422448 Au\n0.496467 0.496467 0.302799 Au\n0.503533 0.503533 0.697201 Au\n0.659272 0.659272 0.970403 Au\n0.340728 0.340728 0.029597 Au\n",
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{
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{
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],
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"volume": 184.29548636644606,
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"formula_full": "Sr3 Co2 Cl2 O5",
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{
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"structure_string": "Sr4 Ce1 Mn5 O15\n1.0\n2.754091 8.274326 0.000000\n-2.754091 8.274326 0.000000\n0.000000 1.819536 6.463066\nSr Ce Mn O\n4 1 5 15\ndirect\n0.399242 0.399242 0.397699 Sr\n0.801392 0.801392 0.799832 Sr\n0.198608 0.198608 0.200168 Sr\n0.600758 0.600758 0.602301 Sr\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.200454 0.200454 0.698500 Mn\n0.600080 0.600080 0.100164 Mn\n0.399920 0.399920 0.899836 Mn\n0.799546 0.799546 0.301500 Mn\n0.711659 0.194227 0.711430 O\n0.899426 0.379574 0.904518 O\n0.288341 0.805773 0.288570 O\n0.100574 0.620426 0.095482 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.702090 0.702090 0.187587 O\n0.096058 0.096058 0.611376 O\n0.903942 0.903942 0.388624 O\n0.297910 0.297910 0.812413 O\n0.000000 0.500000 0.500000 O\n0.194227 0.711659 0.711430 O\n0.620426 0.100574 0.095482 O\n0.379574 0.899426 0.904518 O\n0.805773 0.288341 0.288570 O\n",
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{
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{
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"structure_string": "Tb1 Mg1 O3\n1.0\n3.856457 0.000000 0.000000\n0.000000 3.856457 0.000000\n0.000000 0.000000 3.856457\nTb Mg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Tb2 Te4\n1.0\n4.455227 0.000000 0.000000\n0.000000 4.455227 0.000000\n0.000000 0.000000 8.942021\nTb Te\n2 4\ndirect\n0.000000 0.500000 0.728429 Tb\n0.500000 0.000000 0.271571 Tb\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.371564 Te\n0.500000 0.000000 0.628436 Te\n",
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{
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"structure_string": "Ga21 Ni5\n1.0\n0.000000 6.970482 7.015400\n4.283175 0.000000 7.015400\n4.283175 6.970482 0.000000\nGa Ni\n21 5\ndirect\n0.313593 0.006577 0.319288 Ga\n0.694062 0.305938 0.644147 Ga\n0.993423 0.686407 0.639458 Ga\n0.638346 0.997824 0.681018 Ga\n0.659745 0.706425 0.340255 Ga\n0.318982 0.317188 0.361654 Ga\n0.682812 0.681018 0.997824 Ga\n0.293575 0.340255 0.706425 Ga\n0.002176 0.361654 0.317188 Ga\n0.360542 0.319288 0.006577 Ga\n0.355853 0.644147 0.305938 Ga\n0.680712 0.639458 0.686407 Ga\n0.007012 0.992988 0.715018 Ga\n0.723802 0.023291 0.276198 Ga\n0.976709 0.276198 0.023291 Ga\n0.284982 0.715018 0.992988 Ga\n0.997219 0.002781 0.323406 Ga\n0.317844 0.998483 0.682156 Ga\n0.001517 0.682156 0.998483 Ga\n0.676594 0.323406 0.002781 Ga\n0.362843 0.637157 0.637157 Ga\n0.004384 0.325696 0.673919 Ni\n0.674304 0.995616 0.003999 Ni\n0.656887 0.343113 0.343113 Ni\n0.996001 0.673919 0.325696 Ni\n0.326081 0.003999 0.995616 Ni\n",
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{
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"structure_string": "Ca8 Mn7 Cr1 O24\n1.0\n7.611072 0.000000 0.000000\n0.000000 7.611072 0.000000\n0.000000 0.000000 7.611072\nCa Mn Cr O\n8 7 1 24\ndirect\n0.251148 0.251148 0.251148 Ca\n0.251148 0.251148 0.748852 Ca\n0.251148 0.748852 0.251148 Ca\n0.251148 0.748852 0.748852 Ca\n0.748852 0.251148 0.251148 Ca\n0.748852 0.251148 0.748852 Ca\n0.748852 0.748852 0.251148 Ca\n0.748852 0.748852 0.748852 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.250970 O\n0.000000 0.000000 0.749030 O\n0.000000 0.500000 0.250153 O\n0.000000 0.500000 0.749847 O\n0.500000 0.000000 0.250153 O\n0.500000 0.000000 0.749847 O\n0.500000 0.500000 0.249899 O\n0.500000 0.500000 0.750101 O\n0.250970 0.000000 0.000000 O\n0.250153 0.000000 0.500000 O\n0.250153 0.500000 0.000000 O\n0.249899 0.500000 0.500000 O\n0.749030 0.000000 0.000000 O\n0.749847 0.000000 0.500000 O\n0.749847 0.500000 0.000000 O\n0.750101 0.500000 0.500000 O\n0.000000 0.250970 0.000000 O\n0.000000 0.250153 0.500000 O\n0.000000 0.749030 0.000000 O\n0.000000 0.749847 0.500000 O\n0.500000 0.250153 0.000000 O\n0.500000 0.249899 0.500000 O\n0.500000 0.749847 0.000000 O\n0.500000 0.750101 0.500000 O\n",
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"formula_reduced": "Ca8Mn7CrO24",
"formula_anonymous": "AB7C8D24",
"energy": -305.59019575,
"energy_per_atom": -7.63975489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.42719575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.3263898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.316000Z",
"spacegroup": 221
}
]
}