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{
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{
"id": "mp-772294",
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.590290 0.000000 0.000000\n0.000000 8.987466 0.000000\n0.000000 0.208320 10.395721\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.496802 0.081514 0.880192 Na\n0.503198 0.081514 0.380192 Na\n0.251334 0.260626 0.624855 Na\n0.749096 0.260632 0.624710 Na\n0.250904 0.260632 0.124710 Na\n0.748666 0.260626 0.124855 Na\n0.752092 0.739922 0.875354 Na\n0.247908 0.739922 0.375354 Na\n0.000483 0.915883 0.619790 Na\n0.999517 0.915883 0.119790 Na\n0.246187 0.728903 0.877356 Li\n0.753813 0.728903 0.377356 Li\n0.999521 0.356373 0.892719 Fe\n0.000479 0.356373 0.392719 Fe\n0.502200 0.646978 0.606729 Fe\n0.497800 0.646978 0.106729 Fe\n0.495647 0.417162 0.849068 P\n0.504353 0.417162 0.349068 P\n0.004109 0.588908 0.649576 P\n0.995891 0.588908 0.149576 P\n0.006700 0.054699 0.866071 C\n0.993300 0.054699 0.366071 C\n0.498136 0.939823 0.635566 C\n0.501864 0.939823 0.135566 C\n0.499896 0.083555 0.643135 O\n0.500104 0.083555 0.143135 O\n0.999452 0.119728 0.977245 O\n0.000548 0.119728 0.477245 O\n0.998718 0.137414 0.761528 O\n0.001282 0.137414 0.261528 O\n0.310731 0.318143 0.890149 O\n0.686528 0.326675 0.893782 O\n0.313472 0.326675 0.393782 O\n0.689269 0.318143 0.390149 O\n0.500144 0.434325 0.699709 O\n0.000378 0.433441 0.588815 O\n0.499856 0.434325 0.199709 O\n0.999622 0.433441 0.088815 O\n0.483844 0.572861 0.909594 O\n0.011954 0.572872 0.799789 O\n0.516156 0.572861 0.409594 O\n0.988046 0.572872 0.299789 O\n0.814636 0.682657 0.608148 O\n0.190340 0.681894 0.603308 O\n0.809660 0.681894 0.103308 O\n0.185364 0.682657 0.108148 O\n0.494463 0.856138 0.739545 O\n0.505537 0.856138 0.239545 O\n0.500719 0.877751 0.523325 O\n0.499281 0.877751 0.023325 O\n0.020961 0.911122 0.859943 O\n0.979039 0.911122 0.359943 O\n",
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{
"id": "mp-772717",
"created_at": "2022-09-04T14:42:53.045590Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.591002 0.000000 0.000000\n-0.105878 8.628307 0.000000\n-0.003275 -0.428389 10.130730\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.256083 0.083619 0.620956 Na\n0.999722 0.255761 0.373188 Na\n0.999793 0.258213 0.875401 Na\n0.502850 0.743599 0.626704 Na\n0.263876 0.078679 0.124929 Li\n0.480829 0.274028 0.378249 Li\n0.481096 0.274961 0.881646 Li\n0.511376 0.733093 0.121121 Li\n0.983519 0.731758 0.119612 Li\n0.981921 0.726578 0.621090 Li\n0.743556 0.912799 0.371923 Li\n0.749276 0.910077 0.878748 Li\n0.746342 0.345238 0.109215 Fe\n0.743440 0.351042 0.607334 Fe\n0.246050 0.651897 0.388488 Fe\n0.250712 0.655773 0.895767 Fe\n0.254798 0.409803 0.147964 P\n0.246648 0.417372 0.647481 P\n0.745108 0.592054 0.349779 P\n0.750223 0.591928 0.857127 P\n0.747039 0.038757 0.137259 C\n0.756137 0.045491 0.639489 C\n0.258125 0.948582 0.352690 C\n0.258376 0.955605 0.867798 C\n0.276546 0.097052 0.337804 O\n0.277124 0.102795 0.850786 O\n0.752743 0.086090 0.016788 O\n0.751182 0.086941 0.517113 O\n0.739638 0.141012 0.235841 O\n0.732770 0.150766 0.734687 O\n0.059639 0.313520 0.111470 O\n0.432508 0.308514 0.092206 O\n0.056115 0.313950 0.613196 O\n0.430334 0.325443 0.587534 O\n0.273379 0.427337 0.301550 O\n0.731686 0.429226 0.408089 O\n0.271871 0.433450 0.800353 O\n0.729626 0.428462 0.913212 O\n0.254672 0.574167 0.091901 O\n0.754919 0.573686 0.195755 O\n0.228829 0.579310 0.589963 O\n0.768314 0.574366 0.703636 O\n0.561028 0.695819 0.389922 O\n0.932384 0.687169 0.403230 O\n0.566388 0.697978 0.895010 O\n0.936813 0.684868 0.914460 O\n0.242299 0.854648 0.249146 O\n0.244075 0.857942 0.765899 O\n0.254459 0.891462 0.469414 O\n0.253139 0.902671 0.986224 O\n0.747949 0.892184 0.161653 O\n0.782673 0.902462 0.669202 O\n",
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{
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"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n5.057374 0.000000 0.000000\n0.070527 6.785290 0.000000\n0.427685 0.124178 8.657767\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.746978 0.995413 0.738893 Na\n0.747085 0.502719 0.739083 Na\n0.254472 0.499805 0.258478 Na\n0.241159 0.763043 0.908090 Li\n0.243651 0.022167 0.277679 Li\n0.753425 0.232811 0.095580 Li\n0.226674 0.248496 0.648962 Fe\n0.784634 0.757873 0.345667 Fe\n0.292203 0.754726 0.589676 P\n0.718678 0.247479 0.402731 P\n0.274738 0.238428 0.957733 C\n0.710881 0.753196 0.048682 C\n0.637624 0.746025 0.908524 O\n0.028598 0.244177 0.921757 O\n0.459181 0.248750 0.846550 O\n0.212036 0.930014 0.697644 O\n0.207214 0.566041 0.682137 O\n0.599606 0.751871 0.561135 O\n0.844136 0.250944 0.562519 O\n0.166248 0.772064 0.430351 O\n0.411593 0.224086 0.430447 O\n0.776007 0.437077 0.305261 O\n0.829816 0.074662 0.301585 O\n0.529554 0.767203 0.160644 O\n0.959184 0.747722 0.081274 O\n0.344627 0.223209 0.098919 O\n",
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{
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{
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"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.640510 0.000000 0.000000\n-0.032667 8.652215 0.000000\n-0.011214 -0.310647 10.052765\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.258913 0.085619 0.121144 Na\n0.250757 0.084574 0.622687 Na\n0.996367 0.253678 0.377001 Na\n0.501673 0.746070 0.623759 Na\n0.475712 0.276789 0.392093 Li\n0.020193 0.273790 0.888406 Li\n0.479462 0.275779 0.888823 Li\n0.516968 0.729539 0.112874 Li\n0.982841 0.727731 0.112508 Li\n0.979373 0.727242 0.610998 Li\n0.742934 0.905734 0.371269 Li\n0.761409 0.905366 0.876110 Li\n0.749658 0.351125 0.111027 Fe\n0.743489 0.355719 0.615097 Fe\n0.245555 0.647894 0.384435 Fe\n0.249657 0.650501 0.888262 Fe\n0.255910 0.417264 0.143779 P\n0.241106 0.414414 0.648579 P\n0.743990 0.592104 0.350419 P\n0.755483 0.589200 0.855587 P\n0.749479 0.039867 0.132171 C\n0.758064 0.044939 0.637297 C\n0.258287 0.946967 0.363591 C\n0.249091 0.951749 0.866998 C\n0.279733 0.095678 0.356938 O\n0.246084 0.101803 0.861530 O\n0.752166 0.079687 0.008851 O\n0.753106 0.077788 0.511897 O\n0.747845 0.148960 0.225695 O\n0.737061 0.155648 0.727480 O\n0.066771 0.323043 0.098952 O\n0.436980 0.323747 0.086323 O\n0.057286 0.313888 0.607762 O\n0.428323 0.326460 0.593421 O\n0.269245 0.425829 0.299798 O\n0.728864 0.428030 0.408546 O\n0.253621 0.426687 0.805492 O\n0.752390 0.421240 0.907658 O\n0.253392 0.585063 0.094679 O\n0.755423 0.574984 0.194660 O\n0.227762 0.579533 0.594556 O\n0.768960 0.576749 0.700267 O\n0.561929 0.695812 0.389285 O\n0.929382 0.684469 0.404429 O\n0.568122 0.685505 0.898742 O\n0.934712 0.686222 0.911915 O\n0.241257 0.859416 0.257277 O\n0.248339 0.864326 0.759394 O\n0.252107 0.881487 0.478646 O\n0.252836 0.883646 0.980094 O\n0.747796 0.896420 0.165543 O\n0.782138 0.904226 0.675255 O\n",
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{
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.29236357,
"energy_per_atom": -7.12100699173077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.03236357,
"band_gap": 3.8264,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.996000Z",
"spacegroup": 1
}
]
}