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{
"id": "mp-756219",
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{
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"formula_full": "V8 O2 F22",
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},
{
"id": "mp-756221",
"created_at": "2022-09-04T14:40:20.504451Z",
"structure_string": "K8 Li4 Fe4 O12\n1.0\n-0.000111 6.074192 0.000002\n-5.339215 3.037195 6.642058\n5.339220 -3.037191 6.642060\nK Li Fe O\n8 4 4 12\ndirect\n0.250007 0.250000 0.749998 K\n0.249999 0.749999 0.250000 K\n0.749993 0.250002 0.749999 K\n0.750002 0.749999 0.249999 K\n0.750002 0.330010 0.330012 K\n0.750000 0.830012 0.830012 K\n0.249999 0.169987 0.169988 K\n0.249999 0.669985 0.669987 K\n0.250000 0.500000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.750000 0.499999 0.999999 Li\n0.750000 0.999999 0.499999 Li\n0.749998 0.589166 0.589162 Fe\n0.250001 0.910850 0.910852 Fe\n0.750002 0.089154 0.089157 Fe\n0.250000 0.410843 0.410842 Fe\n0.999989 0.000004 0.000004 O\n0.000011 0.499995 0.499995 O\n0.500011 0.000004 0.000004 O\n0.499988 0.499995 0.499994 O\n0.400036 0.684818 0.984884 O\n0.400026 0.184831 0.484877 O\n0.900036 0.515115 0.815181 O\n0.900027 0.015121 0.315169 O\n0.599974 0.315168 0.015121 O\n0.599964 0.815181 0.515115 O\n0.099973 0.484877 0.184831 O\n0.099963 0.984885 0.684818 O\n",
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{
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"created_at": "2022-09-04T14:41:14.844387Z",
"structure_string": "Mg2 Fe4 O10\n1.0\n1.959310 -4.876539 0.000000\n1.959310 4.876539 0.000000\n0.000000 0.000000 9.755937\nMg Fe O\n2 4 10\ndirect\n0.795297 0.204703 0.250000 Mg\n0.204703 0.795297 0.750000 Mg\n0.861361 0.138639 0.561157 Fe\n0.861361 0.138639 0.938843 Fe\n0.138639 0.861361 0.061157 Fe\n0.138639 0.861361 0.438843 Fe\n0.953259 0.046741 0.114663 O\n0.953259 0.046741 0.385337 O\n0.690478 0.309522 0.056590 O\n0.690478 0.309522 0.443410 O\n0.215210 0.784790 0.250000 O\n0.784790 0.215210 0.750000 O\n0.309522 0.690478 0.556590 O\n0.046741 0.953259 0.614663 O\n0.309522 0.690478 0.943410 O\n0.046741 0.953259 0.885337 O\n",
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"formula_full": "Mg2 Fe4 O10",
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{
"id": "mp-756223",
"created_at": "2022-09-04T14:45:19.705843Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n-0.542994 -5.035119 6.460782\n7.877690 -4.952615 -0.105730\n0.411786 5.095817 6.500834\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.688120 0.101516 0.581618 Li\n0.188213 0.101425 0.081564 Li\n0.811896 0.898517 0.918316 Li\n0.311941 0.898516 0.418322 Li\n0.745066 0.271936 0.287746 Li\n0.245204 0.271790 0.787691 Li\n0.754778 0.728224 0.212328 Li\n0.254904 0.728229 0.712426 Li\n0.309924 0.330509 0.435216 Fe\n0.690263 0.669215 0.564447 Fe\n0.810027 0.330279 0.935301 Fe\n0.189797 0.669422 0.064857 Fe\n0.544849 0.418589 0.698740 P\n0.045025 0.418487 0.198510 P\n0.954998 0.581469 0.801456 P\n0.455005 0.581482 0.301423 P\n0.025634 0.047741 0.744999 C\n0.525579 0.047820 0.245050 C\n0.474585 0.952109 0.754802 C\n0.974407 0.952343 0.255002 C\n0.873565 0.074359 0.867142 O\n0.373549 0.074390 0.367162 O\n0.626605 0.925518 0.632690 O\n0.126417 0.925705 0.132833 O\n0.860671 0.091206 0.356430 O\n0.360792 0.091008 0.856177 O\n0.639337 0.908987 0.143608 O\n0.139411 0.908904 0.643642 O\n0.049181 0.179344 0.734437 O\n0.549138 0.179432 0.234521 O\n0.450984 0.820564 0.765421 O\n0.950738 0.820795 0.265665 O\n0.458320 0.300075 0.609554 O\n0.958364 0.300084 0.109420 O\n0.041598 0.699915 0.890676 O\n0.541668 0.699906 0.390487 O\n0.670057 0.318335 0.770678 O\n0.170144 0.318425 0.270597 O\n0.829824 0.681630 0.729433 O\n0.329786 0.681616 0.229428 O\n0.100166 0.425620 0.656499 O\n0.600051 0.425631 0.156384 O\n0.399722 0.574503 0.843631 O\n0.899953 0.574281 0.343498 O\n0.658061 0.460762 0.551471 O\n0.158126 0.460818 0.051425 O\n0.841757 0.539286 0.948650 O\n0.341800 0.539283 0.448627 O\n",
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"formula_full": "Li8 Fe4 P4 C4 O28",
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{
"id": "mp-756224",
"created_at": "2022-09-04T14:48:21.882158Z",
"structure_string": "Tb4 Gd4 O12\n1.0\n5.784414 0.000000 0.000000\n0.000000 6.033436 0.000000\n0.000000 0.000000 8.490438\nTb Gd O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.988923 0.048223 0.250000 Gd\n0.488923 0.451777 0.750000 Gd\n0.511077 0.548223 0.250000 Gd\n0.011077 0.951777 0.750000 Gd\n0.645776 0.079898 0.750000 O\n0.176608 0.180175 0.575036 O\n0.176608 0.180175 0.924964 O\n0.676608 0.319825 0.424964 O\n0.676608 0.319825 0.075036 O\n0.145776 0.420102 0.250000 O\n0.854224 0.579898 0.750000 O\n0.323392 0.680175 0.575036 O\n0.323392 0.680175 0.924964 O\n0.823392 0.819825 0.075036 O\n0.823392 0.819825 0.424964 O\n0.354224 0.920102 0.250000 O\n",
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{
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"structure_string": "Li3 Co4 Sb1 O8\n1.0\n3.080277 5.154714 0.000000\n-3.080277 5.154714 0.000000\n0.000000 3.608565 5.015089\nLi Co Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Sb\n0.740214 0.740214 0.755258 O\n0.271078 0.736655 0.228458 O\n0.736655 0.271078 0.228458 O\n0.259786 0.259786 0.244742 O\n0.250058 0.250058 0.730781 O\n0.728922 0.263345 0.771542 O\n0.263345 0.728922 0.771542 O\n0.749942 0.749942 0.269219 O\n",
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{
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{
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"structure_string": "Sr2 La2 Cl10\n1.0\n5.543158 0.000000 0.000000\n-0.583254 -7.015088 0.000000\n-2.751378 0.061407 -9.741110\nSr La Cl\n2 2 10\ndirect\n0.673211 0.748550 0.355794 Sr\n0.326789 0.251450 0.644206 Sr\n0.918715 0.749157 0.842051 La\n0.081285 0.250843 0.157949 La\n0.789255 0.890121 0.080249 Cl\n0.804522 0.003637 0.608027 Cl\n0.626690 0.255829 0.259117 Cl\n0.800570 0.490101 0.607522 Cl\n0.710100 0.389422 0.920312 Cl\n0.289900 0.610578 0.079688 Cl\n0.199430 0.509899 0.392478 Cl\n0.373310 0.744171 0.740883 Cl\n0.195478 0.996363 0.391973 Cl\n0.210745 0.109879 0.919751 Cl\n",
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{
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"created_at": "2022-09-04T14:46:14.910606Z",
"structure_string": "Na2 Sn4 O8\n1.0\n0.000000 4.723230 4.723230\n4.723230 0.000000 4.723230\n4.723230 4.723230 0.000000\nNa Sn O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.125000 0.625000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.893495 0.893495 0.893495 O\n0.356505 0.356505 0.930486 O\n0.319514 0.893495 0.893495 O\n0.893495 0.319514 0.893495 O\n0.356505 0.356505 0.356505 O\n0.893495 0.893495 0.319514 O\n0.356505 0.930486 0.356505 O\n0.930486 0.356505 0.356505 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Na-O-Sn",
"density": 5.112372920467835,
"density_atomic": 0.06643252462651439,
"volume": 210.74014691912453,
"volume_molar": 9.065048775214631,
"formula_full": "Na2 Sn4 O8",
"formula_reduced": "Na(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -85.37925509,
"energy_per_atom": -6.098518220714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.88325509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.870000Z",
"spacegroup": 227
},
{
"id": "mp-756231",
"created_at": "2022-09-04T14:48:05.913287Z",
"structure_string": "Ti1 V4 Fe1 O12\n1.0\n4.626973 5.090923 0.000000\n-4.626973 5.090923 0.000000\n0.000000 1.964586 5.392945\nTi V Fe O\n1 4 1 12\ndirect\n0.094110 0.905890 0.500000 Ti\n0.794198 0.612190 0.999081 V\n0.611561 0.809264 0.499927 V\n0.387810 0.205802 0.000919 V\n0.190736 0.388439 0.500073 V\n0.913065 0.086935 0.000000 Fe\n0.964888 0.812149 0.867835 O\n0.914010 0.383986 0.014405 O\n0.824855 0.963289 0.384541 O\n0.625884 0.644283 0.805321 O\n0.616014 0.085990 0.985595 O\n0.663458 0.631272 0.297807 O\n0.355717 0.374116 0.194679 O\n0.357801 0.907396 0.528955 O\n0.368728 0.336542 0.702193 O\n0.187851 0.035112 0.132165 O\n0.092604 0.642199 0.471045 O\n0.036711 0.175145 0.615459 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti-V",
"density": 3.2644477413807462,
"density_atomic": 0.07084725444669593,
"volume": 254.0677142759688,
"volume_molar": 8.500175210785255,
"formula_full": "Ti1 V4 Fe1 O12",
"formula_reduced": "TiV4FeO12",
"formula_anonymous": "ABC4D12",
"energy": -155.14275427,
"energy_per_atom": -8.61904190388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.84275427,
"band_gap": 0.7023000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3523434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.348000Z",
"spacegroup": 5
},
{
"id": "mp-756232",
"created_at": "2022-09-04T14:41:29.016171Z",
"structure_string": "Li8 Fe2 O6 F2\n1.0\n3.940069 4.032207 0.000000\n-3.940069 4.032207 0.000000\n0.000000 0.076861 6.257485\nLi Fe O F\n8 2 6 2\ndirect\n0.031477 0.144239 0.304825 Li\n0.827835 0.824456 0.499356 Li\n0.824456 0.827835 0.999356 Li\n0.643990 0.322660 0.216427 Li\n0.393392 0.143181 0.485835 Li\n0.322660 0.643990 0.716427 Li\n0.143181 0.393392 0.985835 Li\n0.144239 0.031477 0.804825 Li\n0.682566 0.300098 0.750566 Fe\n0.300098 0.682566 0.250566 Fe\n0.859830 0.188076 0.985843 O\n0.748712 0.165847 0.485013 O\n0.353602 0.291635 0.761399 O\n0.291635 0.353602 0.261399 O\n0.165847 0.748712 0.985013 O\n0.188076 0.859830 0.485843 O\n0.664796 0.692944 0.243707 F\n0.692944 0.664796 0.743707 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.515612612284818,
"density_atomic": 0.09053073483949371,
"volume": 198.82750352035765,
"volume_molar": 6.652040073105497,
"formula_full": "Li8 Fe2 O6 F2",
"formula_reduced": "Li4FeO3F",
"formula_anonymous": "ABC3D4",
"energy": -104.74047257,
"energy_per_atom": -5.818915142777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.18247257,
"band_gap": 2.1624,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0001536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.740000Z",
"spacegroup": 9
}
]
}