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{
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"created_at": "2022-09-04T14:46:12.302124Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.211352 6.518289 5.103232\n0.077902 -6.576822 5.177760\n8.670011 0.090341 0.295290\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.503046 0.254646 0.087179 Na\n0.003218 0.754715 0.087177 Na\n0.625785 0.122221 0.743602 Na\n0.125779 0.622235 0.743592 Na\n0.132471 0.103591 0.281940 Li\n0.632714 0.603511 0.282124 Li\n0.365132 0.883924 0.275446 Li\n0.864978 0.383844 0.275568 Li\n0.863612 0.893292 0.719715 Li\n0.363505 0.393461 0.719532 Li\n0.507015 0.723639 0.905099 Li\n0.006999 0.223630 0.905024 Li\n0.270345 0.521834 0.339896 Fe\n0.729369 0.490108 0.655817 Fe\n0.770199 0.022039 0.340061 Fe\n0.229844 0.990021 0.655496 Fe\n0.483824 0.241617 0.416856 P\n0.983843 0.741543 0.416865 P\n0.522748 0.772262 0.582434 P\n0.022716 0.272279 0.582421 P\n0.727481 0.968556 0.040735 C\n0.227541 0.468447 0.040672 C\n0.264713 0.016050 0.957350 C\n0.764773 0.516151 0.957408 C\n0.273285 0.019896 0.106800 O\n0.773473 0.520032 0.106825 O\n0.849429 0.091974 0.069384 O\n0.349371 0.591968 0.069340 O\n0.630514 0.889797 0.156095 O\n0.130748 0.389509 0.156072 O\n0.444317 0.382388 0.315994 O\n0.944130 0.882196 0.316000 O\n0.636917 0.200050 0.328478 O\n0.136894 0.699993 0.328422 O\n0.332632 0.087354 0.425089 O\n0.832657 0.587184 0.425198 O\n0.471272 0.715304 0.419948 O\n0.971093 0.215304 0.419945 O\n0.524154 0.297568 0.581609 O\n0.024226 0.797542 0.581564 O\n0.685368 0.912275 0.565794 O\n0.185273 0.412353 0.565684 O\n0.384769 0.832910 0.675595 O\n0.884733 0.332879 0.675691 O\n0.551409 0.627354 0.687364 O\n0.051519 0.127395 0.687264 O\n0.365999 0.125243 0.866720 O\n0.865907 0.625335 0.866671 O\n0.153723 0.904099 0.894497 O\n0.653738 0.404119 0.894645 O\n0.700395 0.922195 0.900679 O\n0.200410 0.422168 0.900623 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8221118647551444,
"density_atomic": 0.08919647220029912,
"volume": 582.9826978272087,
"volume_molar": 6.751545897999994,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.79372268,
"energy_per_atom": -7.149879282307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.53372268,
"band_gap": 3.835,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.296000Z",
"spacegroup": 1
},
{
"id": "mp-504997",
"created_at": "2022-09-04T14:46:12.307552Z",
"structure_string": "Nd1 Cu1 W2 O8\n1.0\n5.141066 0.000000 0.000000\n-2.314312 5.646883 0.000000\n-0.252341 -2.255264 5.908661\nNd Cu W O\n1 1 2 8\ndirect\n0.000000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Cu\n0.750367 0.014047 0.339255 W\n0.249633 0.985953 0.660745 W\n0.499087 0.769078 0.086905 O\n0.975073 0.243324 0.224843 O\n0.470303 0.799745 0.525571 O\n0.022294 0.187104 0.663014 O\n0.024927 0.756676 0.775157 O\n0.500913 0.230922 0.913095 O\n0.977706 0.812896 0.336986 O\n0.529697 0.200255 0.474429 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Nd",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Nd-O-W",
"density": 6.8098796727118875,
"density_atomic": 0.06995684316434335,
"volume": 171.53432683932684,
"volume_molar": 8.608365511652266,
"formula_full": "Nd1 Cu1 W2 O8",
"formula_reduced": "NdCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -102.68873559,
"energy_per_atom": -8.5573946325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.31673559,
"band_gap": 1.2215999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.263000Z",
"spacegroup": 2
}
]
}