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{
"id": "mp-768646",
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.488797 0.000000 0.000000\n0.000000 8.320421 0.000000\n0.000000 0.838677 10.133303\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.753753 0.903466 0.618495 Li\n0.746247 0.903466 0.118495 Li\n0.965675 0.725317 0.874390 Li\n0.534325 0.725317 0.374390 Li\n0.465675 0.274683 0.625610 Li\n0.034325 0.274683 0.125610 Li\n0.253753 0.096534 0.881505 Li\n0.246247 0.096534 0.381505 Li\n0.242182 0.670135 0.600127 Fe\n0.257818 0.670135 0.100127 Fe\n0.742182 0.329865 0.899873 Fe\n0.757818 0.329865 0.399873 Fe\n0.745118 0.579644 0.639275 P\n0.754882 0.579644 0.139275 P\n0.245118 0.420356 0.860725 P\n0.254882 0.420356 0.360725 P\n0.255447 0.960092 0.648993 C\n0.244553 0.960092 0.148993 C\n0.755447 0.039908 0.851007 C\n0.744553 0.039908 0.351007 C\n0.259788 0.923087 0.525848 O\n0.780003 0.897813 0.816241 O\n0.240212 0.923087 0.025848 O\n0.226248 0.837700 0.736738 O\n0.719997 0.897813 0.316241 O\n0.273752 0.837700 0.236738 O\n0.936509 0.681884 0.596439 O\n0.562959 0.695629 0.598230 O\n0.937041 0.695629 0.098230 O\n0.563491 0.681884 0.096439 O\n0.222507 0.579918 0.927083 O\n0.757632 0.538833 0.791461 O\n0.277493 0.579918 0.427083 O\n0.742368 0.538833 0.291461 O\n0.257632 0.461167 0.708539 O\n0.722507 0.420082 0.572917 O\n0.242368 0.461167 0.208539 O\n0.777493 0.420082 0.072917 O\n0.436509 0.318116 0.903561 O\n0.062959 0.304371 0.901770 O\n0.437041 0.304371 0.401770 O\n0.063491 0.318116 0.403561 O\n0.726248 0.162300 0.763262 O\n0.280003 0.102187 0.683759 O\n0.773752 0.162300 0.263262 O\n0.759788 0.076913 0.974152 O\n0.219997 0.102187 0.183759 O\n0.740212 0.076913 0.474152 O\n",
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{
"id": "mp-560721",
"created_at": "2022-09-04T14:42:52.902583Z",
"structure_string": "Na4 Ca4 Be4 Si8 O24 F4\n1.0\n7.457213 0.000000 0.000000\n0.000000 7.473689 0.000000\n0.000000 0.000000 10.093087\nNa Ca Be Si O F\n4 4 4 8 24 4\ndirect\n0.103872 0.182826 0.255563 Na\n0.396128 0.817174 0.755563 Na\n0.603872 0.317174 0.744437 Na\n0.896128 0.682826 0.244437 Na\n0.076808 0.145091 0.739383 Ca\n0.423192 0.854909 0.239383 Ca\n0.576808 0.354909 0.260617 Ca\n0.923192 0.645091 0.760617 Ca\n0.119041 0.859401 0.967438 Be\n0.880959 0.359401 0.532562 Be\n0.619041 0.640599 0.032562 Be\n0.380959 0.140599 0.467438 Be\n0.400048 0.141924 0.976784 Si\n0.763199 0.990728 0.998993 Si\n0.099952 0.858076 0.476784 Si\n0.736801 0.009272 0.498993 Si\n0.599952 0.641924 0.523216 Si\n0.900048 0.358076 0.023216 Si\n0.236801 0.490728 0.501007 Si\n0.263199 0.509272 0.001007 Si\n0.352067 0.342767 0.910933 O\n0.920382 0.911897 0.903017 O\n0.598988 0.086127 0.910517 O\n0.420382 0.588103 0.096983 O\n0.852067 0.157233 0.089067 O\n0.823957 0.162643 0.593444 O\n0.901012 0.913873 0.410517 O\n0.676043 0.837357 0.093444 O\n0.401012 0.586127 0.589483 O\n0.647933 0.842767 0.589067 O\n0.176043 0.662643 0.906556 O\n0.754167 0.491832 0.089427 O\n0.147933 0.657233 0.410933 O\n0.745833 0.508168 0.589427 O\n0.409740 0.144697 0.135851 O\n0.590260 0.644697 0.364149 O\n0.254167 0.008168 0.910573 O\n0.909740 0.355303 0.864149 O\n0.323957 0.337357 0.406556 O\n0.245833 0.991832 0.410573 O\n0.579618 0.088103 0.403017 O\n0.098988 0.413873 0.089483 O\n0.090260 0.855303 0.635851 O\n0.079618 0.411897 0.596983 O\n0.878754 0.352607 0.374261 F\n0.378754 0.147393 0.625739 F\n0.621246 0.647393 0.874261 F\n0.121246 0.852607 0.125739 F\n",
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"updated_at": "2021-11-28T01:36:02.997000Z",
"spacegroup": 19
},
{
"id": "mp-601383",
"created_at": "2022-09-04T14:41:23.932075Z",
"structure_string": "H28 C4 Se4 N12 O16\n1.0\n6.028234 0.000000 0.000000\n0.000000 9.189517 0.000000\n0.000000 7.412275 16.531565\nH C Se N O\n28 4 4 12 16\ndirect\n0.406311 0.770410 0.219523 H\n0.594869 0.065927 0.141868 H\n0.593689 0.229590 0.780477 H\n0.322202 0.584125 0.262419 H\n0.281172 0.717838 0.791841 H\n0.896834 0.605514 0.621565 H\n0.093689 0.770410 0.719523 H\n0.709476 0.790647 0.756393 H\n0.718828 0.282162 0.208159 H\n0.209476 0.209353 0.743607 H\n0.905131 0.065927 0.641868 H\n0.603166 0.605514 0.121565 H\n0.781172 0.282162 0.708159 H\n0.177798 0.584125 0.762419 H\n0.290524 0.209353 0.243607 H\n0.405131 0.934073 0.858132 H\n0.103166 0.394486 0.378435 H\n0.645846 0.146600 0.545151 H\n0.145846 0.853400 0.954849 H\n0.218828 0.717838 0.291841 H\n0.822202 0.415875 0.237581 H\n0.354154 0.853400 0.454849 H\n0.677798 0.415875 0.737581 H\n0.906311 0.229590 0.280477 H\n0.854154 0.146600 0.045151 H\n0.790524 0.790647 0.256393 H\n0.094869 0.934073 0.358132 H\n0.396834 0.394486 0.878435 H\n0.562304 0.178390 0.089719 C\n0.937696 0.178390 0.589719 C\n0.437696 0.821610 0.910281 C\n0.062304 0.821610 0.410281 C\n0.425187 0.281253 0.348291 Se\n0.074813 0.281253 0.848291 Se\n0.925187 0.718747 0.151709 Se\n0.574813 0.718747 0.651709 Se\n0.269103 0.700524 0.242193 N\n0.219969 0.775640 0.467680 N\n0.376102 0.268640 0.079624 N\n0.876102 0.731360 0.420376 N\n0.769103 0.299476 0.257807 N\n0.280031 0.775640 0.967680 N\n0.780031 0.224360 0.532320 N\n0.230897 0.700524 0.742193 N\n0.730897 0.299476 0.757807 N\n0.623898 0.731360 0.920376 N\n0.719969 0.224360 0.032320 N\n0.123898 0.268640 0.579624 N\n0.792701 0.844756 0.196850 O\n0.321024 0.292682 0.906850 O\n0.821024 0.707318 0.593150 O\n0.774030 0.345726 0.466762 O\n0.292701 0.155244 0.303150 O\n0.707299 0.844756 0.696850 O\n0.740917 0.787519 0.361650 O\n0.274030 0.654274 0.033238 O\n0.725970 0.345726 0.966762 O\n0.240917 0.212481 0.138350 O\n0.759083 0.787519 0.861650 O\n0.678976 0.707318 0.093150 O\n0.259083 0.212481 0.638350 O\n0.178976 0.292682 0.406850 O\n0.207299 0.155244 0.803150 O\n0.225970 0.654274 0.533238 O\n",
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"formula_full": "H28 C4 Se4 N12 O16",
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},
{
"id": "mp-674357",
"created_at": "2022-09-04T14:47:16.143204Z",
"structure_string": "Sm8 Al8 F40\n1.0\n-9.189669 0.000000 0.000000\n2.739131 9.012793 0.000000\n-0.900063 -3.037435 -9.057608\nSm Al F\n8 8 40\ndirect\n0.823121 0.969948 0.313033 Sm\n0.761999 0.404891 0.671698 Sm\n0.175974 0.029772 0.105999 Sm\n0.706058 0.424109 0.136909 Sm\n0.238880 0.627615 0.855576 Sm\n0.772805 0.880720 0.912583 Sm\n0.130538 0.507400 0.236725 Sm\n0.141809 0.935478 0.642847 Sm\n0.325248 0.318637 0.930533 Al\n0.514334 0.035763 0.521032 Al\n0.468500 0.079920 0.849642 Al\n0.096593 0.288270 0.527639 Al\n0.999096 0.715497 0.099963 Al\n0.456538 0.524787 0.495517 Al\n0.823485 0.703279 0.479345 Al\n0.489537 0.846555 0.147221 Al\n0.633575 0.002952 0.828357 F\n0.772414 0.368589 0.892832 F\n0.408345 0.931127 0.652648 F\n0.680280 0.984103 0.536689 F\n0.887718 0.216090 0.517934 F\n0.649012 0.019078 0.153742 F\n0.366683 0.430195 0.805738 F\n0.896725 0.334539 0.165232 F\n0.562937 0.192985 0.713226 F\n0.085770 0.125808 0.351589 F\n0.616750 0.193942 0.459010 F\n0.112150 0.171276 0.634481 F\n0.052153 0.432711 0.700114 F\n0.811151 0.503421 0.435924 F\n0.769356 0.630702 0.860473 F\n0.864505 0.756023 0.668301 F\n0.490324 0.447490 0.038927 F\n0.297948 0.354397 0.505265 F\n0.530136 0.413640 0.327601 F\n0.569889 0.471027 0.610904 F\n0.627305 0.696844 0.527366 F\n0.494900 0.779671 0.946077 F\n0.072629 0.412180 0.429371 F\n0.382797 0.641590 0.656523 F\n0.758478 0.686544 0.303084 F\n0.236310 0.294577 0.132291 F\n0.351511 0.584494 0.382982 F\n0.011306 0.014078 0.852345 F\n0.331749 0.675684 0.129264 F\n0.124571 0.732911 0.723678 F\n0.660928 0.768473 0.120472 F\n0.921341 0.905530 0.497565 F\n0.326958 0.928514 0.906803 F\n0.058682 0.711900 0.435706 F\n0.328091 0.039080 0.492077 F\n0.505723 0.878755 0.341116 F\n0.925266 0.051187 0.111553 F\n0.162480 0.407303 0.972175 F\n0.362645 0.966623 0.187303 F\n0.534691 0.184527 0.036100 F\n",
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{
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{
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"id": "mp-1177947",
"created_at": "2022-09-04T14:46:18.850009Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.474160 0.000000 0.000000\n-0.092065 8.317319 0.000000\n-0.025053 -0.932794 10.144363\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.747776 0.901246 0.381004 Li\n0.742103 0.900709 0.882986 Li\n0.965243 0.721977 0.127155 Li\n0.538361 0.721873 0.627426 Li\n0.033072 0.278055 0.374538 Li\n0.031770 0.275026 0.875411 Li\n0.260831 0.098536 0.118875 Li\n0.258548 0.097691 0.618473 Li\n0.247086 0.671426 0.399875 Fe\n0.252313 0.671768 0.899179 Fe\n0.737611 0.328513 0.099820 Fe\n0.745341 0.328154 0.600043 Fe\n0.756311 0.580186 0.361799 P\n0.752946 0.579328 0.861807 P\n0.236765 0.420017 0.137587 P\n0.251744 0.419392 0.637890 P\n0.239863 0.960025 0.350023 C\n0.243449 0.960405 0.849877 C\n0.767303 0.040675 0.149903 C\n0.751608 0.040193 0.650245 C\n0.259353 0.924943 0.472696 O\n0.787672 0.899212 0.184062 O\n0.239992 0.925038 0.973123 O\n0.244827 0.834731 0.261755 O\n0.721239 0.900141 0.685988 O\n0.274472 0.836472 0.762857 O\n0.938322 0.697741 0.401230 O\n0.564836 0.682924 0.405176 O\n0.933801 0.698570 0.904446 O\n0.559929 0.679100 0.903161 O\n0.223440 0.579122 0.071374 O\n0.763037 0.538299 0.209715 O\n0.282989 0.578014 0.572141 O\n0.745356 0.538374 0.709642 O\n0.214662 0.460833 0.289235 O\n0.768093 0.421580 0.428587 O\n0.216281 0.461993 0.788184 O\n0.773684 0.421029 0.928408 O\n0.432704 0.320086 0.105155 O\n0.060348 0.300826 0.086891 O\n0.438309 0.305498 0.613443 O\n0.066925 0.315006 0.579902 O\n0.764133 0.166537 0.237835 O\n0.216785 0.101953 0.316096 O\n0.783760 0.165321 0.736750 O\n0.745661 0.075366 0.027120 O\n0.216440 0.100972 0.814365 O\n0.746881 0.075121 0.526749 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7323392993316413,
"density_atomic": 0.087871829635882,
"volume": 546.2501486414874,
"volume_molar": 6.85332351102075,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.8839251,
"energy_per_atom": -7.414248439583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.6239251,
"band_gap": 1.7891,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.001116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.303000Z",
"spacegroup": 1
}
]
}