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{
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{
"id": "mp-1101478",
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.553809 0.000000 0.000000\n0.000000 8.555300 0.000000\n0.000000 0.971876 10.140359\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.253487 0.260188 0.634043 Na\n0.746513 0.260188 0.134043 Na\n0.512808 0.098790 0.885910 Li\n0.487192 0.098790 0.385910 Li\n0.720247 0.284582 0.626737 Li\n0.279753 0.284582 0.126737 Li\n0.779009 0.718277 0.874993 Li\n0.230998 0.725414 0.871164 Li\n0.769002 0.725414 0.371164 Li\n0.220991 0.718277 0.374993 Li\n0.980636 0.906178 0.622117 Li\n0.019364 0.906178 0.122117 Li\n0.005079 0.335303 0.892644 Fe\n0.994921 0.335303 0.392644 Fe\n0.496524 0.669742 0.602671 Fe\n0.503476 0.669742 0.102671 Fe\n0.504338 0.414542 0.857005 P\n0.495662 0.414542 0.357005 P\n0.991140 0.590443 0.634574 P\n0.008860 0.590443 0.134574 P\n0.993832 0.032370 0.853983 C\n0.006168 0.032370 0.353983 C\n0.507026 0.963063 0.654958 C\n0.492974 0.963063 0.154958 C\n0.533282 0.103118 0.689969 O\n0.466718 0.103118 0.189969 O\n0.991783 0.065650 0.975162 O\n0.008217 0.065650 0.475162 O\n0.994657 0.147769 0.760626 O\n0.005343 0.147769 0.260626 O\n0.319721 0.305731 0.903103 O\n0.691950 0.314767 0.909272 O\n0.308050 0.314767 0.409272 O\n0.680279 0.305731 0.403103 O\n0.512875 0.437426 0.703585 O\n0.968438 0.427462 0.583707 O\n0.487125 0.437426 0.203585 O\n0.031562 0.427462 0.083707 O\n0.493532 0.576131 0.911201 O\n0.999961 0.571043 0.788771 O\n0.506468 0.576131 0.411201 O\n0.000039 0.571043 0.288771 O\n0.812235 0.703081 0.586584 O\n0.183609 0.680220 0.577609 O\n0.816391 0.680220 0.077609 O\n0.187765 0.703081 0.086584 O\n0.489841 0.844213 0.745385 O\n0.510159 0.844213 0.245385 O\n0.497793 0.935822 0.532175 O\n0.502207 0.935822 0.032175 O\n0.995340 0.888672 0.822052 O\n0.004660 0.888672 0.322052 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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{
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
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{
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"created_at": "2022-09-04T14:46:26.234771Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.157123 0.006447 5.061423\n8.819373 6.936900 0.307862\n-8.478069 6.476401 -0.289618\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.258400 0.377708 0.121637 Na\n0.258362 0.878630 0.622723 Na\n0.740035 0.620520 0.877239 Na\n0.739500 0.122331 0.377961 Na\n0.762507 0.152553 0.056793 Li\n0.767377 0.647816 0.557173 Li\n0.238916 0.852184 0.944516 Li\n0.236031 0.348181 0.444015 Li\n0.239655 0.163658 0.876651 Li\n0.244118 0.661082 0.375582 Li\n0.755827 0.838369 0.123394 Li\n0.746847 0.343374 0.627407 Li\n0.783287 0.055837 0.710412 Fe\n0.213441 0.447248 0.788712 Fe\n0.784519 0.554656 0.209970 Fe\n0.213163 0.944787 0.290220 Fe\n0.716317 0.329408 0.917447 P\n0.719823 0.829729 0.417104 P\n0.280424 0.668643 0.081538 P\n0.279405 0.172020 0.584189 P\n0.710737 0.404189 0.363305 C\n0.711371 0.903325 0.862280 C\n0.299903 0.595306 0.635716 C\n0.287541 0.095024 0.137356 C\n0.367562 0.163273 0.066456 O\n0.370142 0.665417 0.564344 O\n0.632009 0.835129 0.933681 O\n0.631104 0.335793 0.434290 O\n0.959033 0.414217 0.345327 O\n0.959313 0.913169 0.843816 O\n0.053244 0.583037 0.656300 O\n0.039257 0.085127 0.155482 O\n0.535388 0.466448 0.307930 O\n0.535422 0.965402 0.807117 O\n0.481736 0.534338 0.688533 O\n0.462580 0.032381 0.192684 O\n0.835192 0.193892 0.890269 O\n0.838718 0.694616 0.390386 O\n0.159972 0.803236 0.106934 O\n0.163344 0.308316 0.613532 O\n0.789397 0.386627 0.061891 O\n0.792367 0.889215 0.560524 O\n0.211427 0.607589 0.937383 O\n0.204561 0.115708 0.440025 O\n0.408733 0.327510 0.895591 O\n0.412549 0.827553 0.393930 O\n0.587154 0.672056 0.104369 O\n0.586649 0.173837 0.605714 O\n0.168562 0.598139 0.173941 O\n0.168070 0.100069 0.675365 O\n0.827275 0.400775 0.826271 O\n0.831732 0.900553 0.324574 O\n",
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{
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{
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"id": "mp-772294",
"created_at": "2022-09-04T14:45:11.772937Z",
"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",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.93166604860092,
"density_atomic": 0.08445141721055709,
"volume": 615.7386307721973,
"volume_molar": 7.130893665153537,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80377212,
"energy_per_atom": -7.053918694615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.54377212,
"band_gap": 3.5619000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.964000Z",
"spacegroup": 7
}
]
}