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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:15.619794Z",
"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n0.062097 5.218053 0.006979\n0.032907 0.008631 6.637672\n8.957899 0.064305 0.045230\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.762713 0.237196 0.082960 Na\n0.250792 0.499591 0.260729 Na\n0.749016 0.502898 0.737585 Na\n0.748356 0.996611 0.737328 Na\n0.235404 0.757738 0.918867 Na\n0.228712 0.023854 0.285274 Li\n0.218321 0.248899 0.645343 Fe\n0.783608 0.754819 0.349724 Fe\n0.708899 0.246599 0.411789 P\n0.300476 0.754918 0.580361 P\n0.720361 0.751402 0.058627 C\n0.272258 0.241072 0.946624 C\n0.282449 0.229234 0.091020 O\n0.946176 0.744637 0.118360 O\n0.518062 0.763901 0.145685 O\n0.821895 0.069062 0.317997 O\n0.769691 0.441009 0.319085 O\n0.175963 0.768084 0.425129 O\n0.410915 0.223557 0.428960 O\n0.598021 0.752476 0.561010 O\n0.830132 0.252410 0.567750 O\n0.215808 0.562077 0.669581 O\n0.220377 0.936623 0.681041 O\n0.481335 0.248212 0.864577 O\n0.051780 0.246268 0.879774 O\n0.698478 0.746849 0.914820 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9093712549637942,
"density_atomic": 0.08380917935404177,
"volume": 310.22854776045637,
"volume_molar": 7.185538393784044,
"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -183.48910544,
"energy_per_atom": -7.057273286153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.35910544,
"band_gap": 3.5416,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.351000Z",
"spacegroup": 1
},
{
"id": "mp-1233868",
"created_at": "2022-09-04T14:42:21.315853Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.436596 -5.804114 0.021074\n-6.079550 0.373599 0.062390\n0.092921 0.034785 -7.956690\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.580253 0.463018 0.731635 Sr\n0.949568 0.978174 0.272411 Sr\n0.965777 0.075749 0.812925 Pr\n0.444323 0.484468 0.237257 Pr\n0.214143 0.731972 0.724977 Mg\n0.966353 0.531684 0.012389 Fe\n0.455527 0.011179 0.482170 Fe\n0.021311 0.488591 0.485789 Ru\n0.485577 0.981692 0.005319 Ru\n0.007517 0.435769 0.745523 O\n0.400914 0.039941 0.745778 O\n0.034680 0.580558 0.253752 O\n0.517529 0.903314 0.246692 O\n0.207101 0.244395 0.438298 O\n0.703386 0.277768 0.019883 O\n0.760171 0.791725 0.971028 O\n0.367002 0.663148 0.518494 O\n0.928606 0.786909 0.581146 O\n0.290265 0.685516 0.962394 O\n0.220684 0.167520 0.050550 O\n0.705499 0.307861 0.451591 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.866526256220941,
"density_atomic": 0.0751542429046398,
"volume": 279.42534164898785,
"volume_molar": 8.013041615815693,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.07833011,
"energy_per_atom": -7.527539529047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.32233011,
"band_gap": 0.0589000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9963443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.723000Z",
"spacegroup": 1
},
{
"id": "mp-759855",
"created_at": "2022-09-04T14:42:23.987370Z",
"structure_string": "Li3 V3 Fe3 P6 H6 O30\n1.0\n5.305109 0.000000 0.000000\n-2.556019 6.963572 0.000000\n-0.551544 -1.787971 14.608154\nLi V Fe P H O\n3 3 3 6 6 30\ndirect\n0.078609 0.489315 0.643319 Li\n0.587488 0.177269 0.021769 Li\n0.746180 0.155058 0.311060 Li\n0.333265 0.333211 0.833058 V\n0.666521 0.666684 0.166299 V\n0.999485 0.996731 0.501623 V\n0.334703 0.339679 0.334356 Fe\n0.666939 0.673183 0.668260 Fe\n0.997166 0.991359 0.997302 Fe\n0.019867 0.375196 0.150500 P\n0.312434 0.957383 0.182007 P\n0.354717 0.710100 0.484334 P\n0.642927 0.287320 0.516366 P\n0.690697 0.046541 0.816632 P\n0.975188 0.619139 0.849408 P\n0.045129 0.983811 0.332038 H\n0.288560 0.348837 0.001830 H\n0.376214 0.317232 0.664129 H\n0.643513 0.679333 0.335962 H\n0.689358 0.653233 0.996606 H\n0.977076 0.013017 0.670618 H\n0.068258 0.826453 0.897871 O\n0.032840 0.836926 0.213957 O\n0.148972 0.806866 0.457700 O\n0.300959 0.971809 0.078878 O\n0.031326 0.360813 0.253831 O\n0.184553 0.524805 0.875703 O\n0.366537 0.696834 0.587885 O\n0.043828 0.092810 0.376501 O\n0.265037 0.506138 0.432038 O\n0.299798 0.496476 0.118955 O\n0.287524 0.239364 0.957194 O\n0.527825 0.870086 0.211020 O\n0.378932 0.427023 0.709186 O\n0.597962 0.839152 0.768354 O\n0.634743 0.832035 0.452113 O\n0.363827 0.171989 0.550848 O\n0.411379 0.160446 0.237509 O\n0.602870 0.572083 0.285749 O\n0.481577 0.141331 0.790677 O\n0.730869 0.760873 0.047003 O\n0.697363 0.502997 0.885156 O\n0.743694 0.493489 0.568149 O\n0.934093 0.905115 0.620163 O\n0.617631 0.282465 0.411727 O\n0.804759 0.463050 0.121950 O\n0.947946 0.613377 0.744526 O\n0.717376 0.052065 0.921476 O\n0.860421 0.201837 0.545224 O\n0.968886 0.162948 0.781201 O\n0.921820 0.172484 0.095208 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.117168493628004,
"density_atomic": 0.0945036224100168,
"volume": 539.661853158703,
"volume_molar": 6.372391455929726,
"formula_full": "Li3 V3 Fe3 P6 H6 O30",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -377.0467813,
"energy_per_atom": -7.393074143137255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.5687813,
"band_gap": 1.4905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.164000Z",
"spacegroup": 1
}
]
}