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{
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"results": [
{
"id": "mp-772483",
"created_at": "2022-09-04T14:47:03.868261Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.767011 0.000000 0.000000\n-0.100429 8.982738 0.000000\n-0.062073 -0.006646 10.374923\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.243941 0.917431 0.629037 Na\n0.247942 0.916382 0.130504 Na\n0.498365 0.742214 0.373705 Na\n0.000929 0.741642 0.873718 Na\n0.499028 0.740856 0.873314 Na\n0.501635 0.257786 0.626295 Na\n0.500972 0.259144 0.126686 Na\n0.999071 0.258358 0.126282 Na\n0.756059 0.082569 0.370963 Na\n0.752058 0.083618 0.869496 Na\n0.012129 0.729891 0.368914 Li\n0.987871 0.270109 0.631086 Li\n0.750188 0.638816 0.636843 Mn\n0.752768 0.638064 0.141821 Mn\n0.249812 0.361184 0.363157 Mn\n0.247232 0.361936 0.858179 Mn\n0.241630 0.587432 0.598553 P\n0.250561 0.588291 0.103176 P\n0.758370 0.412568 0.401447 P\n0.749439 0.411709 0.896824 P\n0.757907 0.944084 0.617257 C\n0.751000 0.939354 0.118398 C\n0.242093 0.055916 0.382743 C\n0.249000 0.060646 0.881602 C\n0.230799 0.911541 0.392392 O\n0.252468 0.916576 0.892566 O\n0.750562 0.880751 0.730331 O\n0.752796 0.877239 0.231443 O\n0.752798 0.860289 0.514708 O\n0.752930 0.855684 0.015603 O\n0.064862 0.681516 0.645246 O\n0.432470 0.673219 0.640341 O\n0.069128 0.680216 0.147517 O\n0.436921 0.680568 0.143127 O\n0.234361 0.577339 0.447697 O\n0.765803 0.574032 0.346003 O\n0.246217 0.571123 0.953031 O\n0.749039 0.569349 0.836468 O\n0.234197 0.425968 0.653997 O\n0.765639 0.422661 0.552303 O\n0.250961 0.430651 0.163532 O\n0.753783 0.428877 0.046969 O\n0.567530 0.326781 0.359659 O\n0.935138 0.318484 0.354754 O\n0.563079 0.319432 0.856873 O\n0.930872 0.319784 0.852483 O\n0.247202 0.139711 0.485292 O\n0.247070 0.144316 0.984397 O\n0.249438 0.119249 0.269669 O\n0.247204 0.122761 0.768557 O\n0.769201 0.088459 0.607608 O\n0.747532 0.083424 0.107434 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8527823886626127,
"density_atomic": 0.08245421212785183,
"volume": 630.6530455881364,
"volume_molar": 7.303618098566258,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.96490019,
"energy_per_atom": -7.191632695961538,
"energy_above_hull": null,
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"energy_uncorrected": -348.05690019,
"band_gap": 3.3307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0047114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.756000Z",
"spacegroup": 2
},
{
"id": "mp-772567",
"created_at": "2022-09-04T14:43:21.352641Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.823354 0.000000 0.000000\n-0.052018 8.858879 0.000000\n-0.002448 -0.185706 10.220159\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.250752 0.916161 0.378394 Na\n0.000272 0.744299 0.626009 Na\n0.499337 0.743959 0.625921 Na\n0.000392 0.741856 0.123733 Na\n0.500160 0.741826 0.122991 Na\n0.500646 0.254516 0.874460 Na\n0.502131 0.256886 0.376363 Na\n0.998640 0.255841 0.375606 Na\n0.240961 0.919441 0.875337 Li\n0.979470 0.267666 0.882484 Li\n0.758135 0.090317 0.628144 Li\n0.754195 0.092206 0.122425 Li\n0.749816 0.641232 0.885918 Mn\n0.750561 0.636347 0.389218 Mn\n0.247712 0.356965 0.614778 Mn\n0.246353 0.355823 0.107856 Mn\n0.245610 0.593281 0.851616 P\n0.250362 0.588250 0.353298 P\n0.753578 0.402259 0.649794 P\n0.748956 0.403719 0.142985 P\n0.759037 0.955078 0.867582 C\n0.750313 0.947559 0.365161 C\n0.248182 0.058335 0.641023 C\n0.249375 0.051261 0.127955 C\n0.250981 0.914096 0.661062 O\n0.251490 0.908304 0.149281 O\n0.751874 0.913970 0.988655 O\n0.751459 0.910571 0.487824 O\n0.748776 0.853760 0.773275 O\n0.751325 0.843061 0.273691 O\n0.068237 0.694244 0.891895 O\n0.432742 0.681974 0.895080 O\n0.067577 0.681241 0.395838 O\n0.434252 0.682115 0.395056 O\n0.247962 0.573481 0.699591 O\n0.749182 0.562630 0.590005 O\n0.249137 0.568821 0.200980 O\n0.750348 0.563818 0.083290 O\n0.233001 0.432143 0.910174 O\n0.767365 0.422778 0.802195 O\n0.251242 0.428872 0.413639 O\n0.754306 0.424631 0.294904 O\n0.568027 0.307307 0.614074 O\n0.930162 0.306669 0.601595 O\n0.564841 0.309131 0.103708 O\n0.927218 0.306508 0.096875 O\n0.243535 0.151049 0.740901 O\n0.246118 0.146911 0.227055 O\n0.249881 0.111804 0.523617 O\n0.250014 0.100954 0.009265 O\n0.775672 0.096405 0.836708 O\n0.748333 0.087666 0.330719 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8259489633243717,
"density_atomic": 0.08417226582143557,
"volume": 617.7806845584228,
"volume_molar": 7.154542771576885,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.45374168,
"energy_per_atom": -7.220264263076923,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -349.54574168,
"band_gap": 3.2927,
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"is_magnetic": true,
"total_magnetization": 20.0045427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.090000Z",
"spacegroup": 1
},
{
"id": "mp-772615",
"created_at": "2022-09-04T14:44:25.240415Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.675532 0.000000 0.000000\n0.000000 8.640531 0.000000\n0.000000 0.420365 9.977736\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.999168 0.248113 0.625945 Na\n0.499168 0.751887 0.374055 Na\n0.260854 0.086765 0.873647 Li\n0.243695 0.086590 0.371164 Li\n0.474477 0.269114 0.613713 Li\n0.024924 0.266070 0.117843 Li\n0.473886 0.265590 0.117173 Li\n0.524924 0.733930 0.882157 Li\n0.973886 0.734410 0.882827 Li\n0.974477 0.730886 0.386287 Li\n0.743695 0.913410 0.628836 Li\n0.760854 0.913235 0.126353 Li\n0.749539 0.350460 0.890348 Mn\n0.744678 0.354473 0.385280 Mn\n0.244678 0.645527 0.614720 Mn\n0.249539 0.649540 0.109652 Mn\n0.255320 0.407838 0.857086 P\n0.243837 0.405895 0.352895 P\n0.743837 0.594105 0.647105 P\n0.755320 0.592162 0.142914 P\n0.749105 0.038633 0.865413 C\n0.759014 0.043765 0.360963 C\n0.259014 0.956235 0.639037 C\n0.249105 0.961367 0.134587 C\n0.282146 0.099390 0.671394 O\n0.247470 0.107164 0.163368 O\n0.752209 0.081314 0.987880 O\n0.754384 0.081478 0.485205 O\n0.747395 0.142704 0.767101 O\n0.739342 0.149645 0.264831 O\n0.067769 0.311943 0.902416 O\n0.434485 0.311424 0.915034 O\n0.061300 0.303943 0.394983 O\n0.428469 0.313686 0.407726 O\n0.267666 0.418081 0.700882 O\n0.732468 0.427680 0.594428 O\n0.253963 0.420083 0.195938 O\n0.752434 0.422872 0.095651 O\n0.252434 0.577128 0.904349 O\n0.753963 0.579917 0.804062 O\n0.232468 0.572320 0.405572 O\n0.767666 0.581919 0.299118 O\n0.561300 0.696057 0.605017 O\n0.928469 0.686314 0.592274 O\n0.567769 0.688057 0.097584 O\n0.934485 0.688576 0.084966 O\n0.239342 0.850355 0.735169 O\n0.247395 0.857296 0.232899 O\n0.254384 0.918522 0.514795 O\n0.252209 0.918686 0.012120 O\n0.747470 0.892836 0.836632 O\n0.782146 0.900610 0.328606 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.755641319627998,
"density_atomic": 0.09035350825911825,
"volume": 575.5172212115216,
"volume_molar": 6.665087915268925,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.38700827,
"energy_per_atom": -7.315134774423077,
"energy_above_hull": null,
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"energy_uncorrected": -354.47900827,
"band_gap": 3.6214,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.128000Z",
"spacegroup": 4
},
{
"id": "mp-772651",
"created_at": "2022-09-04T14:39:21.051975Z",
"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": [
"Na",
"Li",
"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,
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"updated_at": "2021-11-28T01:34:27.700000Z",
"spacegroup": 1
},
{
"id": "mp-754428",
"created_at": "2022-09-04T14:40:23.647649Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n-0.000809 -0.009269 5.211477\n9.028555 6.859408 0.012642\n-8.928943 6.726354 -0.036584\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.754580 0.159159 0.075586 Na\n0.754596 0.659212 0.575692 Na\n0.251357 0.378795 0.123505 Na\n0.251324 0.878817 0.623574 Na\n0.754064 0.621994 0.881774 Na\n0.754116 0.121940 0.381676 Na\n0.751861 0.868997 0.127932 Na\n0.751822 0.369074 0.627939 Na\n0.242771 0.839100 0.920821 Na\n0.242783 0.339095 0.420792 Na\n0.212468 0.158955 0.872252 Li\n0.212505 0.658974 0.372231 Li\n0.779023 0.055379 0.699210 Mn\n0.223942 0.944167 0.305414 Mn\n0.779197 0.555239 0.199484 Mn\n0.223749 0.444326 0.805254 Mn\n0.708273 0.329094 0.918652 P\n0.708553 0.828892 0.418702 P\n0.300150 0.668939 0.086776 P\n0.300079 0.168959 0.586695 P\n0.734376 0.403508 0.344860 C\n0.734369 0.903574 0.844813 C\n0.261355 0.592489 0.646598 C\n0.261330 0.092492 0.146629 C\n0.279152 0.158989 0.069105 O\n0.279179 0.658994 0.569117 O\n0.961242 0.431427 0.312552 O\n0.961210 0.931463 0.812550 O\n0.532928 0.450701 0.306078 O\n0.532861 0.950709 0.806017 O\n0.821376 0.197206 0.875730 O\n0.821718 0.696932 0.376187 O\n0.774043 0.378029 0.059075 O\n0.774048 0.878057 0.559110 O\n0.408742 0.324178 0.901311 O\n0.409049 0.823935 0.401251 O\n0.182581 0.595191 0.172163 O\n0.182765 0.095168 0.672069 O\n0.820551 0.411800 0.841486 O\n0.820990 0.911481 0.341511 O\n0.599007 0.661730 0.094401 O\n0.598975 0.161813 0.594305 O\n0.214930 0.617387 0.948691 O\n0.214814 0.117358 0.448638 O\n0.216861 0.806165 0.127163 O\n0.216486 0.306132 0.627076 O\n0.467302 0.554767 0.692395 O\n0.467317 0.054844 0.192430 O\n0.037897 0.561613 0.680917 O\n0.037899 0.061614 0.180915 O\n0.708710 0.830585 0.915439 O\n0.708725 0.330564 0.415449 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"P",
"C",
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.830240027702322,
"density_atomic": 0.08180266835084687,
"volume": 635.6760854911851,
"volume_molar": 7.361790124218674,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -374.09503936,
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"updated_at": "2021-11-28T01:34:54.322000Z",
"spacegroup": 1
},
{
"id": "mp-754568",
"created_at": "2022-09-04T14:41:31.334939Z",
"structure_string": "Na5 Li1 Mn2 P2 C2 O14\n1.0\n8.987375 -0.000582 0.129369\n-0.000449 6.855514 0.000294\n0.059522 0.000219 5.194387\nNa Li Mn P C O\n5 1 2 2 2 14\ndirect\n0.253739 0.003978 0.253372 Na\n0.253737 0.495986 0.253396 Na\n0.741457 0.502450 0.740725 Na\n0.741449 0.997554 0.740779 Na\n0.913264 0.749999 0.233756 Na\n0.107167 0.249989 0.765962 Li\n0.356554 0.749735 0.776751 Mn\n0.633034 0.250316 0.219065 Mn\n0.406386 0.249961 0.711276 P\n0.585502 0.750061 0.282575 P\n0.059157 0.749962 0.728744 C\n0.951267 0.250012 0.281198 C\n0.082244 0.249972 0.381558 O\n0.116368 0.749924 0.956393 O\n0.148838 0.749949 0.527011 O\n0.311507 0.069745 0.796128 O\n0.311543 0.430170 0.796075 O\n0.426041 0.250061 0.411606 O\n0.427870 0.749930 0.167933 O\n0.564126 0.250078 0.827915 O\n0.567482 0.749949 0.583361 O\n0.677590 0.567420 0.196919 O\n0.677603 0.932729 0.196875 O\n0.833971 0.250052 0.436261 O\n0.935714 0.250023 0.032957 O\n0.916390 0.749994 0.701412 O\n",
"nsites": 26,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.811212025183829,
"density_atomic": 0.08125270037492824,
"volume": 319.989365030663,
"volume_molar": 7.411619222760287,
"formula_full": "Na5 Li1 Mn2 P2 C2 O14",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -187.10740055,
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"updated_at": "2021-11-28T01:35:20.409000Z",
"spacegroup": 6
},
{
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{
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{
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{
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{
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}