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{
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{
"id": "mp-768938",
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"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",
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"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
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},
{
"id": "mp-772306",
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.602551 0.000000 0.000000\n-0.088220 8.987990 0.000000\n-0.035210 -0.176263 10.382001\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.246092 0.917561 0.629464 Na\n0.248608 0.916845 0.130985 Na\n0.498656 0.739971 0.374278 Na\n0.001065 0.739492 0.874662 Na\n0.499281 0.738937 0.874243 Na\n0.501344 0.260029 0.625722 Na\n0.500719 0.261063 0.125757 Na\n0.998935 0.260508 0.125338 Na\n0.753908 0.082439 0.370536 Na\n0.751392 0.083155 0.869015 Na\n0.004032 0.731710 0.372588 Li\n0.995969 0.268290 0.627412 Li\n0.750090 0.644412 0.641178 Fe\n0.751938 0.644938 0.143772 Fe\n0.249910 0.355588 0.358822 Fe\n0.248062 0.355062 0.856228 Fe\n0.243323 0.585257 0.598279 P\n0.249881 0.586448 0.101406 P\n0.756677 0.414743 0.401721 P\n0.750119 0.413552 0.898594 P\n0.757124 0.942659 0.615441 C\n0.750711 0.939689 0.116573 C\n0.242876 0.057341 0.384559 C\n0.249289 0.060311 0.883427 C\n0.234849 0.912772 0.391440 O\n0.251586 0.916636 0.891269 O\n0.750181 0.879019 0.727025 O\n0.751882 0.876920 0.228867 O\n0.755126 0.859714 0.511379 O\n0.751840 0.856732 0.012871 O\n0.061385 0.682051 0.643564 O\n0.436858 0.675507 0.640640 O\n0.064323 0.681437 0.145268 O\n0.440080 0.681146 0.142021 O\n0.238479 0.571693 0.448155 O\n0.763917 0.571704 0.342258 O\n0.247213 0.567044 0.951917 O\n0.749966 0.567264 0.835417 O\n0.236083 0.428296 0.657742 O\n0.761521 0.428307 0.551845 O\n0.250034 0.432736 0.164583 O\n0.752787 0.432956 0.048083 O\n0.563142 0.324493 0.359360 O\n0.938615 0.317949 0.356436 O\n0.559920 0.318854 0.857979 O\n0.935677 0.318563 0.854732 O\n0.244874 0.140286 0.488621 O\n0.248160 0.143268 0.987129 O\n0.249819 0.120981 0.272975 O\n0.248118 0.123080 0.771133 O\n0.765151 0.087228 0.608560 O\n0.748414 0.083364 0.108731 O\n",
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"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
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},
{
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"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.581446 0.000000 0.000000\n-0.095939 8.632711 0.000000\n-0.048278 -0.457782 10.150280\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.261691 0.084383 0.121373 Na\n0.998948 0.257278 0.375735 Na\n0.999806 0.255862 0.871774 Na\n0.501614 0.743504 0.625481 Na\n0.253731 0.081321 0.624431 Li\n0.477712 0.277013 0.384257 Li\n0.483053 0.273902 0.876142 Li\n0.519042 0.728542 0.121421 Li\n0.978159 0.726718 0.119777 Li\n0.986890 0.730969 0.621705 Li\n0.743197 0.912827 0.373565 Li\n0.748089 0.909780 0.876164 Li\n0.746490 0.346483 0.107866 Fe\n0.744774 0.345793 0.608075 Fe\n0.245418 0.657391 0.391831 Fe\n0.249893 0.653794 0.893097 Fe\n0.255130 0.418960 0.147825 P\n0.248178 0.407723 0.646726 P\n0.744222 0.593574 0.352765 P\n0.750622 0.589934 0.854390 P\n0.747971 0.038216 0.137933 C\n0.755671 0.042804 0.640923 C\n0.258420 0.958498 0.365451 C\n0.256216 0.950986 0.853991 C\n0.278737 0.104869 0.348418 O\n0.276438 0.098501 0.838060 O\n0.754521 0.084083 0.017626 O\n0.752863 0.083451 0.519300 O\n0.741030 0.141092 0.235490 O\n0.731574 0.147955 0.735853 O\n0.059951 0.323929 0.107839 O\n0.434311 0.321477 0.089764 O\n0.058983 0.302038 0.614288 O\n0.430501 0.313389 0.589077 O\n0.272392 0.431889 0.301066 O\n0.730911 0.430317 0.409864 O\n0.273118 0.429329 0.799635 O\n0.730865 0.427050 0.910508 O\n0.254652 0.585032 0.095002 O\n0.753657 0.575245 0.198717 O\n0.229758 0.568942 0.587666 O\n0.770242 0.571091 0.701449 O\n0.560575 0.697625 0.392393 O\n0.931739 0.688549 0.406732 O\n0.566236 0.695804 0.891544 O\n0.936506 0.682981 0.913447 O\n0.240039 0.860466 0.264093 O\n0.236488 0.856348 0.751209 O\n0.255026 0.906163 0.483804 O\n0.255240 0.894395 0.970170 O\n0.747602 0.891796 0.162888 O\n0.781109 0.899937 0.671399 O\n",
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
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{
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"created_at": "2022-09-04T14:46:12.302124Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.211352 6.518289 5.103232\n0.077902 -6.576822 5.177760\n8.670011 0.090341 0.295290\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.503046 0.254646 0.087179 Na\n0.003218 0.754715 0.087177 Na\n0.625785 0.122221 0.743602 Na\n0.125779 0.622235 0.743592 Na\n0.132471 0.103591 0.281940 Li\n0.632714 0.603511 0.282124 Li\n0.365132 0.883924 0.275446 Li\n0.864978 0.383844 0.275568 Li\n0.863612 0.893292 0.719715 Li\n0.363505 0.393461 0.719532 Li\n0.507015 0.723639 0.905099 Li\n0.006999 0.223630 0.905024 Li\n0.270345 0.521834 0.339896 Fe\n0.729369 0.490108 0.655817 Fe\n0.770199 0.022039 0.340061 Fe\n0.229844 0.990021 0.655496 Fe\n0.483824 0.241617 0.416856 P\n0.983843 0.741543 0.416865 P\n0.522748 0.772262 0.582434 P\n0.022716 0.272279 0.582421 P\n0.727481 0.968556 0.040735 C\n0.227541 0.468447 0.040672 C\n0.264713 0.016050 0.957350 C\n0.764773 0.516151 0.957408 C\n0.273285 0.019896 0.106800 O\n0.773473 0.520032 0.106825 O\n0.849429 0.091974 0.069384 O\n0.349371 0.591968 0.069340 O\n0.630514 0.889797 0.156095 O\n0.130748 0.389509 0.156072 O\n0.444317 0.382388 0.315994 O\n0.944130 0.882196 0.316000 O\n0.636917 0.200050 0.328478 O\n0.136894 0.699993 0.328422 O\n0.332632 0.087354 0.425089 O\n0.832657 0.587184 0.425198 O\n0.471272 0.715304 0.419948 O\n0.971093 0.215304 0.419945 O\n0.524154 0.297568 0.581609 O\n0.024226 0.797542 0.581564 O\n0.685368 0.912275 0.565794 O\n0.185273 0.412353 0.565684 O\n0.384769 0.832910 0.675595 O\n0.884733 0.332879 0.675691 O\n0.551409 0.627354 0.687364 O\n0.051519 0.127395 0.687264 O\n0.365999 0.125243 0.866720 O\n0.865907 0.625335 0.866671 O\n0.153723 0.904099 0.894497 O\n0.653738 0.404119 0.894645 O\n0.700395 0.922195 0.900679 O\n0.200410 0.422168 0.900623 O\n",
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{
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
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{
"id": "mp-773033",
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"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.735507 0.000000 0.000000\n-0.057792 8.815901 0.000000\n-0.066171 -0.316372 10.216907\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.254937 0.082839 0.121803 Na\n0.998634 0.259788 0.374222 Na\n0.002127 0.261510 0.873995 Na\n0.501325 0.261738 0.874671 Na\n0.502846 0.740918 0.125607 Na\n0.995774 0.740023 0.125744 Na\n0.501716 0.737652 0.623266 Na\n0.999519 0.737535 0.622681 Na\n0.254612 0.087196 0.622306 Li\n0.480090 0.273223 0.382659 Li\n0.742062 0.908522 0.377670 Li\n0.750116 0.910483 0.872557 Li\n0.747079 0.353515 0.111829 Fe\n0.747445 0.347128 0.605674 Fe\n0.249369 0.647676 0.385692 Fe\n0.251240 0.649721 0.890142 Fe\n0.252467 0.409529 0.149191 P\n0.250199 0.406267 0.643004 P\n0.743696 0.592437 0.351602 P\n0.751663 0.591914 0.852061 P\n0.748595 0.052957 0.138189 C\n0.749616 0.050034 0.636978 C\n0.258849 0.954487 0.372776 C\n0.250562 0.942722 0.858555 C\n0.275240 0.097707 0.351943 O\n0.248813 0.086883 0.841805 O\n0.749899 0.090124 0.015807 O\n0.750466 0.091195 0.515616 O\n0.744396 0.158467 0.230285 O\n0.746380 0.153638 0.731122 O\n0.064659 0.314013 0.110505 O\n0.434408 0.315880 0.102614 O\n0.062541 0.308166 0.606318 O\n0.429827 0.305393 0.598757 O\n0.263805 0.429603 0.302414 O\n0.729463 0.433952 0.413885 O\n0.256246 0.434584 0.794509 O\n0.754565 0.438537 0.920816 O\n0.248138 0.568304 0.088697 O\n0.744466 0.567787 0.199781 O\n0.251091 0.561165 0.576164 O\n0.750996 0.561435 0.701205 O\n0.567259 0.697748 0.391252 O\n0.932623 0.684713 0.394572 O\n0.567648 0.690615 0.891107 O\n0.935852 0.693316 0.891103 O\n0.248727 0.856262 0.273541 O\n0.251447 0.849148 0.758001 O\n0.251166 0.904320 0.490763 O\n0.251939 0.886374 0.975706 O\n0.751755 0.912048 0.171478 O\n0.751642 0.908808 0.667362 O\n",
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{
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"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.84057522,
"energy_per_atom": -7.054626446538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.58057522,
"band_gap": 3.6439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.239000Z",
"spacegroup": 4
}
]
}