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{
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{
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{
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"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.615331 0.000000 0.000000\n0.000000 8.910148 0.000000\n0.000000 0.289890 10.297041\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.501171 0.083354 0.880160 Na\n0.498829 0.083354 0.380160 Na\n0.249404 0.261725 0.626528 Na\n0.750596 0.261725 0.126528 Na\n0.752183 0.739014 0.874127 Na\n0.249355 0.737958 0.874677 Na\n0.750645 0.737958 0.374677 Na\n0.247817 0.739014 0.374127 Na\n0.740542 0.273339 0.622593 Li\n0.259458 0.273339 0.122593 Li\n0.992100 0.915755 0.625540 Li\n0.007900 0.915755 0.125540 Li\n0.002219 0.348947 0.891801 Fe\n0.997781 0.348947 0.391801 Fe\n0.498936 0.648373 0.609503 Fe\n0.501064 0.648373 0.109503 Fe\n0.505279 0.411263 0.852951 P\n0.494721 0.411263 0.352951 P\n0.994072 0.587096 0.649994 P\n0.005928 0.587096 0.149994 P\n0.998102 0.053257 0.860892 C\n0.001898 0.053257 0.360892 C\n0.508440 0.946788 0.634380 C\n0.491560 0.946788 0.134380 C\n0.526790 0.090989 0.639760 O\n0.473210 0.090989 0.139760 O\n0.999983 0.094477 0.981150 O\n0.000017 0.094477 0.481150 O\n0.994239 0.154410 0.766252 O\n0.005761 0.154410 0.266252 O\n0.315823 0.315764 0.893162 O\n0.691792 0.316536 0.897975 O\n0.308208 0.316536 0.397975 O\n0.684177 0.315764 0.393162 O\n0.514070 0.430750 0.701500 O\n0.978833 0.433646 0.584393 O\n0.485930 0.430750 0.201500 O\n0.021167 0.433646 0.084393 O\n0.501053 0.565339 0.916543 O\n0.998615 0.561842 0.800060 O\n0.498947 0.565339 0.416543 O\n0.001385 0.561842 0.300060 O\n0.812099 0.692528 0.613019 O\n0.184975 0.679652 0.607410 O\n0.815025 0.679652 0.107410 O\n0.187901 0.692528 0.113019 O\n0.497941 0.863350 0.740644 O\n0.502059 0.863350 0.240644 O\n0.499195 0.880982 0.523231 O\n0.500805 0.880982 0.023231 O\n0.000597 0.912864 0.831755 O\n0.999403 0.912864 0.331755 O\n",
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{
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.607023 0.000000 0.000000\n0.061442 8.590143 0.000000\n0.066544 0.392526 9.974373\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.746712 0.084685 0.876731 Na\n0.002638 0.251292 0.124132 Na\n0.738714 0.087723 0.376540 Li\n0.981199 0.269860 0.610889 Li\n0.522933 0.271376 0.614935 Li\n0.517302 0.272565 0.115844 Li\n0.478403 0.729013 0.888071 Li\n0.022835 0.727695 0.887956 Li\n0.486123 0.734167 0.385852 Li\n0.012898 0.734873 0.384464 Li\n0.250606 0.906476 0.625165 Li\n0.260958 0.906006 0.127447 Li\n0.254546 0.353603 0.884416 Fe\n0.250246 0.347785 0.392806 Fe\n0.748504 0.656106 0.613213 Fe\n0.749995 0.647770 0.111996 Fe\n0.750536 0.417955 0.849587 P\n0.744383 0.410807 0.356036 P\n0.249523 0.593258 0.644836 P\n0.253999 0.590916 0.145459 P\n0.251562 0.041762 0.864003 C\n0.253167 0.040842 0.364996 C\n0.750072 0.961169 0.627542 C\n0.741143 0.944885 0.145994 C\n0.753699 0.109984 0.644084 O\n0.722665 0.092958 0.164704 O\n0.248767 0.081520 0.988088 O\n0.250101 0.083381 0.488214 O\n0.257684 0.150241 0.768837 O\n0.259705 0.147585 0.268460 O\n0.940243 0.324588 0.895308 O\n0.568426 0.322737 0.906658 O\n0.934732 0.312039 0.396493 O\n0.564578 0.311758 0.412366 O\n0.742669 0.426308 0.692367 O\n0.250154 0.423613 0.595470 O\n0.730109 0.425668 0.199527 O\n0.269826 0.425600 0.089141 O\n0.749250 0.587549 0.898883 O\n0.249724 0.582329 0.802021 O\n0.748668 0.576870 0.410249 O\n0.246855 0.574713 0.302150 O\n0.432717 0.690779 0.592791 O\n0.064303 0.689799 0.593655 O\n0.433257 0.696282 0.098034 O\n0.065772 0.682381 0.092315 O\n0.748550 0.863344 0.730789 O\n0.752685 0.846588 0.247839 O\n0.747724 0.906761 0.508411 O\n0.748953 0.890322 0.026627 O\n0.248974 0.896597 0.832473 O\n0.250214 0.895121 0.335136 O\n",
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{
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{
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"id": "mp-772718",
"created_at": "2022-09-04T14:40:22.343605Z",
"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",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.848496053949057,
"density_atomic": 0.09003037840626962,
"volume": 577.5828217154175,
"volume_molar": 6.68900971716967,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.53449463,
"energy_per_atom": -7.1448941275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.27449463,
"band_gap": 3.8463,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.186000Z",
"spacegroup": 1
}
]
}