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{
"id": "mp-771060",
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"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.142209 5.167799 -0.002394\n-8.792936 0.012440 6.595546\n8.839606 -0.025684 6.647882\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.768386 0.078852 0.161001 Na\n0.768317 0.578829 0.660989 Na\n0.255400 0.111525 0.380177 Na\n0.255399 0.611545 0.880161 Na\n0.747305 0.889144 0.619975 Na\n0.747361 0.389100 0.120016 Na\n0.746571 0.130836 0.863403 Na\n0.746494 0.630873 0.363441 Na\n0.224630 0.918255 0.835652 Na\n0.224620 0.418282 0.335676 Na\n0.229848 0.864180 0.152205 Li\n0.229903 0.364127 0.652213 Li\n0.785362 0.705049 0.051024 Ni\n0.220369 0.299339 0.948828 Ni\n0.785240 0.205272 0.551025 Ni\n0.220415 0.799093 0.448888 Ni\n0.717901 0.916692 0.330408 P\n0.717974 0.416697 0.830314 P\n0.293464 0.088087 0.667049 P\n0.293418 0.588062 0.167093 P\n0.710901 0.344381 0.408639 C\n0.711062 0.844281 0.908636 C\n0.278760 0.650204 0.591455 C\n0.278933 0.150251 0.091429 C\n0.296697 0.070936 0.157810 O\n0.296652 0.570985 0.657914 O\n0.940741 0.311771 0.433336 O\n0.940983 0.811747 0.933321 O\n0.512858 0.303902 0.462054 O\n0.512979 0.803786 0.962015 O\n0.824655 0.876227 0.192475 O\n0.824831 0.376267 0.692510 O\n0.774991 0.061529 0.379378 O\n0.775137 0.561518 0.879352 O\n0.159883 0.170593 0.594426 O\n0.159877 0.670571 0.094428 O\n0.417344 0.892468 0.332015 O\n0.417423 0.392589 0.831982 O\n0.592861 0.103377 0.654225 O\n0.592790 0.603246 0.154145 O\n0.848843 0.841948 0.411034 O\n0.848811 0.341971 0.911029 O\n0.217493 0.945042 0.617200 O\n0.217408 0.444981 0.117150 O\n0.213535 0.126832 0.809338 O\n0.213529 0.626767 0.309254 O\n0.483731 0.697983 0.549911 O\n0.483932 0.198010 0.049938 O\n0.054211 0.686188 0.563004 O\n0.054425 0.186153 0.062994 O\n0.682736 0.914808 0.834062 O\n0.682612 0.414856 0.334007 O\n",
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"spacegroup": 1
},
{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
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"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
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"energy": -1077.4423990399998,
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},
{
"id": "mp-1202117",
"created_at": "2022-09-04T14:39:20.564603Z",
"structure_string": "Li2 Cu4 B2 P4 H4 O20\n1.0\n0.000000 -4.827701 0.000000\n-7.785930 2.413850 0.217640\n0.104529 0.000000 -9.795888\nLi Cu B P H O\n2 4 2 4 4 20\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.853937 0.293075 0.730361 Cu\n0.560862 0.706925 0.769639 Cu\n0.146063 0.706925 0.269639 Cu\n0.439138 0.293075 0.230361 Cu\n0.282192 0.000000 0.750000 B\n0.717808 0.000000 0.250000 B\n0.323681 0.285221 0.911479 P\n0.038461 0.714779 0.588521 P\n0.676319 0.714779 0.088521 P\n0.961539 0.285221 0.411479 P\n0.417859 0.148424 0.588867 H\n0.269436 0.851576 0.911133 H\n0.582141 0.851576 0.411133 H\n0.730564 0.148424 0.088867 H\n0.155362 0.104628 0.842396 O\n0.050735 0.895372 0.657604 O\n0.844638 0.895372 0.157604 O\n0.949265 0.104628 0.342396 O\n0.654812 0.316217 0.903533 O\n0.338595 0.683783 0.596467 O\n0.345188 0.683783 0.096467 O\n0.661405 0.316217 0.403533 O\n0.218966 0.419834 0.833595 O\n0.799133 0.580166 0.666405 O\n0.781034 0.580166 0.166405 O\n0.200867 0.419834 0.333595 O\n0.224951 0.292758 0.060196 O\n0.932193 0.707242 0.439804 O\n0.775049 0.707242 0.939804 O\n0.067807 0.292758 0.560196 O\n0.512402 0.106112 0.662560 O\n0.406290 0.893888 0.837440 O\n0.487598 0.893888 0.337440 O\n0.593710 0.106112 0.162560 O\n",
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},
{
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"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.703279 0.000000 0.000000\n-0.053026 8.688685 0.000000\n-0.009877 -0.207352 10.081179\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.252381 0.916129 0.878087 Na\n0.998590 0.748659 0.624470 Na\n0.501592 0.748316 0.126654 Na\n0.499474 0.252066 0.375912 Na\n0.239839 0.918380 0.376570 Li\n0.481110 0.732740 0.614500 Li\n0.016335 0.732334 0.120959 Li\n0.518753 0.266538 0.882919 Li\n0.980067 0.266736 0.884265 Li\n0.986017 0.264684 0.383661 Li\n0.746725 0.085628 0.625482 Li\n0.763851 0.086961 0.124388 Li\n0.752328 0.641566 0.887365 Mn\n0.747615 0.641745 0.388800 Mn\n0.244894 0.353817 0.612849 Mn\n0.250045 0.356074 0.109821 Mn\n0.254823 0.584879 0.850345 P\n0.240646 0.594506 0.351523 P\n0.744208 0.402741 0.649117 P\n0.759321 0.405914 0.145926 P\n0.749427 0.958792 0.867245 C\n0.760229 0.955092 0.365389 C\n0.257988 0.045964 0.629421 C\n0.238895 0.052317 0.139017 C\n0.281286 0.899630 0.647342 O\n0.223263 0.904263 0.153836 O\n0.750316 0.910861 0.988525 O\n0.751194 0.909683 0.487683 O\n0.749844 0.859130 0.768618 O\n0.750802 0.853825 0.268077 O\n0.068926 0.677614 0.897668 O\n0.438878 0.676215 0.902733 O\n0.062895 0.696063 0.397890 O\n0.430650 0.685737 0.397220 O\n0.261552 0.579077 0.695446 O\n0.732577 0.570215 0.596684 O\n0.236155 0.579923 0.196529 O\n0.768637 0.573076 0.093726 O\n0.250411 0.415785 0.898970 O\n0.753170 0.414623 0.804583 O\n0.232910 0.429381 0.406842 O\n0.767774 0.418504 0.300726 O\n0.561948 0.302874 0.606408 O\n0.928211 0.312965 0.596140 O\n0.568266 0.316460 0.100788 O\n0.933670 0.304783 0.092809 O\n0.244338 0.140017 0.731329 O\n0.244312 0.142622 0.243119 O\n0.246623 0.098380 0.509934 O\n0.250529 0.111820 0.022249 O\n0.748584 0.104794 0.841842 O\n0.777128 0.099102 0.337597 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7917987381973632,
"density_atomic": 0.08856266347709597,
"volume": 587.1548794763632,
"volume_molar": 6.799864100245182,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.4774873,
"energy_per_atom": -7.278413217307692,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.5694873,
"band_gap": 3.5422,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0040913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.700000Z",
"spacegroup": 1
},
{
"id": "mp-1221456",
"created_at": "2022-09-04T14:41:55.046651Z",
"structure_string": "Na2 Mg2 Fe2 Se3 S3 O24\n1.0\n8.000220 -4.377625 0.000000\n8.000220 4.377625 0.000000\n5.604835 0.000000 7.193952\nNa Mg Fe Se S O\n2 2 2 3 3 24\ndirect\n0.999745 0.999745 0.999745 Na\n0.501266 0.501266 0.501266 Na\n0.357752 0.357752 0.357752 Mg\n0.651210 0.651210 0.651210 Mg\n0.849474 0.849474 0.849474 Fe\n0.143196 0.143196 0.143196 Fe\n0.248976 0.959336 0.540578 Se\n0.540578 0.248976 0.959336 Se\n0.959336 0.540578 0.248976 Se\n0.755106 0.041078 0.456263 S\n0.456263 0.755106 0.041078 S\n0.041078 0.456263 0.755106 S\n0.812424 0.001176 0.603820 O\n0.603820 0.812424 0.001176 O\n0.001176 0.603820 0.812424 O\n0.191550 0.987686 0.378620 O\n0.378620 0.191550 0.987686 O\n0.987686 0.378620 0.191550 O\n0.526473 0.245624 0.148936 O\n0.148936 0.526473 0.245624 O\n0.245624 0.148936 0.526473 O\n0.484531 0.733820 0.878511 O\n0.878511 0.484531 0.733820 O\n0.733820 0.878511 0.484531 O\n0.092241 0.889791 0.750391 O\n0.750391 0.092241 0.889791 O\n0.889791 0.750391 0.092241 O\n0.904498 0.085094 0.269593 O\n0.269593 0.904498 0.085094 O\n0.085094 0.269593 0.904498 O\n0.457716 0.582480 0.206698 O\n0.206698 0.457716 0.582480 O\n0.582480 0.206698 0.457716 O\n0.524134 0.452652 0.787558 O\n0.787558 0.524134 0.452652 O\n0.452652 0.787558 0.524134 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Fe",
"Se",
"S",
"O"
],
"chemical_system": "Fe-Mg-Na-O-S-Se",
"density": 3.0427957109543375,
"density_atomic": 0.0714437897140749,
"volume": 503.8926426506146,
"volume_molar": 8.429201172139948,
"formula_full": "Na2 Mg2 Fe2 Se3 S3 O24",
"formula_reduced": "Na2Mg2Fe2Se3(SO8)3",
"formula_anonymous": "A2B2C2D3E3F24",
"energy": -230.83603639,
"energy_per_atom": -6.412112121944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -209.83603639,
"band_gap": 1.8223,
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"is_magnetic": true,
"total_magnetization": 10.0008116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.165000Z",
"spacegroup": 146
},
{
"id": "mp-776578",
"created_at": "2022-09-04T14:41:55.539525Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.234977 0.000000 0.000000\n-2.508029 7.059534 0.000000\n-0.523670 -1.426261 14.864901\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.936478 0.018075 0.205432 Li\n0.730933 0.649525 0.461450 Li\n0.397282 0.318586 0.127860 Li\n0.602718 0.681414 0.872140 Li\n0.269067 0.350475 0.538550 Li\n0.063522 0.981925 0.794568 Li\n0.000000 0.000000 0.000000 Mn\n0.666806 0.166380 0.666642 Mn\n0.333194 0.833620 0.333358 Mn\n0.000000 0.500000 0.000000 V\n0.666849 0.666625 0.666552 V\n0.333151 0.333375 0.333448 V\n0.894303 0.451742 0.213616 P\n0.769980 0.214175 0.453867 P\n0.557823 0.117624 0.880716 P\n0.442177 0.882376 0.119284 P\n0.230020 0.785825 0.546133 P\n0.105697 0.548258 0.786384 P\n0.986185 0.346614 0.736973 O\n0.859224 0.209821 0.554489 O\n0.758389 0.001839 0.888802 O\n0.652354 0.013159 0.404113 O\n0.806299 0.459087 0.114082 O\n0.954131 0.672676 0.582784 O\n0.906430 0.662704 0.779719 O\n0.619102 0.337352 0.250637 O\n0.674345 0.316468 0.928987 O\n0.572032 0.329081 0.447100 O\n0.473014 0.119842 0.779688 O\n0.720069 0.998963 0.082882 O\n0.279931 0.001037 0.917118 O\n0.526986 0.880158 0.220312 O\n0.427968 0.670919 0.552900 O\n0.325655 0.683532 0.071013 O\n0.380898 0.662648 0.749363 O\n0.093570 0.337296 0.220281 O\n0.045869 0.327324 0.417216 O\n0.193701 0.540913 0.885918 O\n0.347646 0.986842 0.595887 O\n0.241611 0.998161 0.111198 O\n0.140776 0.790179 0.445511 O\n0.013815 0.653386 0.263027 O\n0.839264 0.703532 0.974701 F\n0.825809 0.945973 0.692067 F\n0.508086 0.387492 0.641505 F\n0.491914 0.612508 0.358495 F\n0.174191 0.054027 0.307933 F\n0.160736 0.296468 0.025299 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1529969656212797,
"density_atomic": 0.08737524450871345,
"volume": 549.3546858711592,
"volume_molar": 6.892273428086882,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.37498218,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:28.144000Z",
"spacegroup": 2
}
]
}