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{
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{
"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",
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"Li",
"Mn",
"P",
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"O"
],
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"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-1176364",
"created_at": "2022-09-04T14:39:28.185677Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.641840 0.000000 0.000000\n-0.080373 8.773772 0.000000\n-0.000491 -0.332452 10.192341\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.247410 0.917231 0.879040 Na\n0.247119 0.915594 0.381048 Na\n0.999122 0.740170 0.121087 Na\n0.500629 0.740686 0.122182 Na\n0.502001 0.254183 0.875757 Na\n0.502288 0.259483 0.376310 Na\n0.022609 0.726171 0.618683 Li\n0.476033 0.725394 0.619758 Li\n0.981201 0.271893 0.882852 Li\n0.983057 0.274101 0.382580 Li\n0.766570 0.090616 0.624637 Li\n0.765140 0.093865 0.126648 Li\n0.749169 0.643012 0.881107 Fe\n0.749913 0.651156 0.397623 Fe\n0.244077 0.348198 0.611948 Fe\n0.244242 0.351873 0.107412 Fe\n0.244417 0.586953 0.847243 P\n0.244046 0.582591 0.359500 P\n0.753836 0.408718 0.649360 P\n0.752257 0.408181 0.145432 P\n0.758540 0.953647 0.861607 C\n0.759882 0.955201 0.364001 C\n0.246836 0.047883 0.634858 C\n0.246025 0.059829 0.137609 C\n0.250382 0.899717 0.639451 O\n0.252272 0.913369 0.147485 O\n0.752221 0.919570 0.985073 O\n0.753652 0.914874 0.485538 O\n0.746061 0.845198 0.771000 O\n0.749174 0.849902 0.270125 O\n0.063013 0.686369 0.889983 O\n0.434639 0.675909 0.894654 O\n0.062980 0.683672 0.405653 O\n0.435792 0.671423 0.410378 O\n0.248828 0.572218 0.692620 O\n0.752540 0.574129 0.597239 O\n0.248921 0.568146 0.206813 O\n0.747198 0.564177 0.079137 O\n0.232625 0.424837 0.903560 O\n0.777426 0.422258 0.801967 O\n0.229842 0.420968 0.414481 O\n0.774546 0.433232 0.297261 O\n0.559480 0.316806 0.614669 O\n0.926809 0.309302 0.590397 O\n0.559426 0.311033 0.115126 O\n0.928508 0.307153 0.091625 O\n0.238415 0.133454 0.741275 O\n0.234852 0.148902 0.241795 O\n0.251045 0.115172 0.522885 O\n0.250559 0.120373 0.022657 O\n0.776496 0.094100 0.826166 O\n0.775876 0.097104 0.332704 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
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"density": 2.859746191339641,
"density_atomic": 0.08754969645365361,
"volume": 593.948375680861,
"volume_molar": 6.878539851006742,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -369.96910792,
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"spacegroup": 1
},
{
"id": "mp-1040982",
"created_at": "2022-09-04T14:39:19.175512Z",
"structure_string": "Cr8 P8 O36\n1.0\n6.354749 0.000024 0.000034\n0.000033 7.756273 -0.002524\n-0.000002 -0.004944 13.778097\nCr P O\n8 8 36\ndirect\n0.750005 0.348536 0.881720 Cr\n0.249987 0.651425 0.118325 Cr\n0.249978 0.848863 0.618346 Cr\n0.750004 0.151173 0.381751 Cr\n0.499988 0.000038 0.000030 Cr\n0.500058 0.499988 0.499989 Cr\n0.999971 0.500026 0.499993 Cr\n0.999969 0.000067 0.000021 Cr\n0.249974 0.347557 0.937875 P\n0.750017 0.652434 0.062126 P\n0.750008 0.847666 0.562084 P\n0.249996 0.152384 0.437879 P\n0.750000 0.393406 0.692181 P\n0.749995 0.106614 0.192272 P\n0.250010 0.893302 0.807737 P\n0.250027 0.606534 0.307795 P\n0.050394 0.594760 0.371040 O\n0.550407 0.405207 0.628938 O\n0.949574 0.094861 0.129053 O\n0.449526 0.905114 0.871032 O\n0.949604 0.405177 0.628925 O\n0.449629 0.594719 0.371035 O\n0.050460 0.905093 0.871028 O\n0.550431 0.094889 0.129057 O\n0.250021 0.338301 0.485996 O\n0.749996 0.661753 0.513993 O\n0.749993 0.838239 0.014009 O\n0.249964 0.161810 0.986054 O\n0.749990 0.145336 0.951624 O\n0.250005 0.854715 0.048465 O\n0.250019 0.645359 0.548300 O\n0.750017 0.354647 0.451622 O\n0.749982 0.226259 0.755783 O\n0.250015 0.773725 0.244210 O\n0.250006 0.726123 0.743921 O\n0.750013 0.273693 0.256055 O\n0.445958 0.139016 0.375192 O\n0.945925 0.861052 0.624739 O\n0.554068 0.639294 0.124796 O\n0.054084 0.360724 0.875183 O\n0.554050 0.861058 0.624742 O\n0.054080 0.139034 0.375198 O\n0.445905 0.360719 0.875188 O\n0.945914 0.639295 0.124808 O\n0.750000 0.515417 0.981211 O\n0.250007 0.030196 0.725060 O\n0.249986 0.469766 0.224938 O\n0.750005 0.530162 0.775020 O\n0.749997 0.984500 0.481128 O\n0.250001 0.015563 0.518842 O\n0.249980 0.484606 0.018753 O\n0.750024 0.969803 0.274932 O\n",
"nsites": 52,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.0313640003730855,
"density_atomic": 0.07657070897625934,
"volume": 679.11085969078,
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"formula_full": "Cr8 P8 O36",
"formula_reduced": "Cr2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -419.45705268,
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"updated_at": "2021-11-28T01:34:43.279000Z",
"spacegroup": 62
},
{
"id": "mp-649601",
"created_at": "2022-09-04T14:39:24.609991Z",
"structure_string": "Ru4 Xe4 F44\n1.0\n5.712159 0.000000 0.000000\n0.000000 8.478486 0.000000\n0.000000 0.000000 17.147242\nRu Xe F\n4 4 44\ndirect\n0.720328 0.750000 0.042361 Ru\n0.220328 0.250000 0.457639 Ru\n0.279672 0.250000 0.957639 Ru\n0.779672 0.750000 0.542361 Ru\n0.800595 0.250000 0.150188 Xe\n0.300595 0.750000 0.349812 Xe\n0.699405 0.250000 0.650188 Xe\n0.199405 0.750000 0.849812 Xe\n0.224369 0.473090 0.459362 F\n0.124945 0.250000 0.861901 F\n0.547885 0.585525 0.349169 F\n0.775631 0.973090 0.540638 F\n0.568328 0.250000 0.906960 F\n0.937728 0.750000 0.442175 F\n0.724369 0.973090 0.040638 F\n0.981728 0.250000 0.012639 F\n0.924336 0.413375 0.685906 F\n0.375055 0.250000 0.361901 F\n0.437728 0.250000 0.057825 F\n0.481728 0.750000 0.487361 F\n0.875387 0.250000 0.263560 F\n0.931672 0.250000 0.406960 F\n0.431672 0.750000 0.093040 F\n0.575664 0.413375 0.185906 F\n0.018272 0.750000 0.987361 F\n0.562272 0.750000 0.942175 F\n0.624613 0.250000 0.763560 F\n0.518272 0.250000 0.512639 F\n0.375387 0.750000 0.236440 F\n0.452115 0.085525 0.650831 F\n0.624945 0.750000 0.638099 F\n0.047885 0.414475 0.150831 F\n0.575664 0.086625 0.185906 F\n0.068328 0.750000 0.593040 F\n0.075664 0.913375 0.314094 F\n0.424336 0.586625 0.814094 F\n0.452115 0.414475 0.650831 F\n0.424336 0.913375 0.814094 F\n0.875055 0.750000 0.138099 F\n0.275631 0.473090 0.959362 F\n0.724369 0.526910 0.040638 F\n0.075664 0.586625 0.314094 F\n0.924336 0.086625 0.685906 F\n0.124613 0.750000 0.736440 F\n0.062272 0.250000 0.557825 F\n0.275631 0.026910 0.959362 F\n0.775631 0.526910 0.540638 F\n0.952115 0.585525 0.849169 F\n0.952115 0.914475 0.849169 F\n0.224369 0.026910 0.459362 F\n0.047885 0.085525 0.150831 F\n0.547885 0.914475 0.349169 F\n",
"nsites": 52,
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"elements": [
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"Xe",
"F"
],
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"density": 3.5300012216550165,
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"volume": 830.4488196993622,
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"formula_full": "Ru4 Xe4 F44",
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"formula_anonymous": "ABC11",
"energy": -192.55326739,
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"spacegroup": 62
},
{
"id": "mp-1667394",
"created_at": "2022-09-04T14:39:24.806710Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n0.094796 -0.028335 5.104584\n17.500166 1.097660 0.376168\n0.426148 6.770046 -0.043360\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.249947 0.119317 0.524741 Na\n0.249787 0.619272 0.524706 Na\n0.750053 0.380732 0.475213 Na\n0.750247 0.880730 0.475124 Na\n0.732336 0.044776 0.178853 Li\n0.732337 0.544768 0.178812 Li\n0.267644 0.455230 0.821139 Li\n0.267762 0.955203 0.821076 Li\n0.226989 0.147045 0.068177 Li\n0.226846 0.646964 0.067964 Li\n0.773117 0.352987 0.931742 Li\n0.773254 0.852975 0.931894 Li\n0.778871 0.676526 0.771906 Mn\n0.221550 0.823567 0.228491 Mn\n0.779079 0.176398 0.772384 Mn\n0.220350 0.323472 0.227878 Mn\n0.719155 0.207836 0.254305 P\n0.719148 0.707792 0.254211 P\n0.280857 0.292188 0.745690 P\n0.280895 0.792196 0.745772 P\n0.732967 0.017302 0.767796 C\n0.732783 0.517300 0.767950 C\n0.267059 0.482682 0.232180 C\n0.267020 0.982724 0.232151 C\n0.349727 0.051004 0.245856 O\n0.349668 0.551055 0.245864 O\n0.650190 0.448997 0.754156 O\n0.650358 0.948957 0.754082 O\n0.978789 0.032402 0.763808 O\n0.978673 0.532417 0.764293 O\n0.021301 0.467586 0.236179 O\n0.021134 0.967589 0.236135 O\n0.557985 0.072258 0.789777 O\n0.557848 0.572305 0.789563 O\n0.441873 0.427695 0.210249 O\n0.441984 0.927724 0.210181 O\n0.826706 0.155148 0.100016 O\n0.826774 0.655140 0.099989 O\n0.173277 0.344827 0.900020 O\n0.173223 0.844815 0.900077 O\n0.810972 0.170039 0.461405 O\n0.810851 0.670003 0.461401 O\n0.189062 0.330020 0.538564 O\n0.189223 0.829996 0.538577 O\n0.412887 0.213218 0.239430 O\n0.412899 0.713125 0.239117 O\n0.587140 0.286806 0.760632 O\n0.587148 0.786895 0.760828 O\n0.183067 0.208817 0.791742 O\n0.183117 0.708843 0.791537 O\n0.817098 0.291166 0.208078 O\n0.816974 0.791169 0.208289 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7224305979892134,
"density_atomic": 0.0863621369229314,
"volume": 602.1157170578608,
"volume_molar": 6.973126157559174,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -379.63180803,
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"updated_at": "2021-11-28T01:34:37.103000Z",
"spacegroup": 2
},
{
"id": "mp-680443",
"created_at": "2022-09-04T14:39:24.788450Z",
"structure_string": "K16 Pb36\n1.0\n13.468734 0.000000 0.000000\n0.000000 9.825483 0.000000\n0.000000 3.697840 15.772848\nK Pb\n16 36\ndirect\n0.926794 0.381127 0.787094 K\n0.750000 0.739077 0.567923 K\n0.573206 0.381127 0.787094 K\n0.250000 0.260923 0.432077 K\n0.003192 0.052326 0.629787 K\n0.996808 0.947674 0.370213 K\n0.402470 0.675267 0.909012 K\n0.097530 0.675267 0.909012 K\n0.496808 0.052326 0.629787 K\n0.503192 0.947674 0.370213 K\n0.902470 0.324733 0.090988 K\n0.073206 0.618873 0.212906 K\n0.426794 0.618873 0.212906 K\n0.750000 0.885693 0.202972 K\n0.597530 0.324733 0.090988 K\n0.250000 0.114307 0.797028 K\n0.750000 0.066520 0.753569 Pb\n0.750000 0.131286 0.506196 Pb\n0.250000 0.868714 0.493804 Pb\n0.562432 0.308208 0.376977 Pb\n0.868084 0.753682 0.029050 Pb\n0.750000 0.497242 0.239226 Pb\n0.437568 0.691792 0.623023 Pb\n0.632873 0.766357 0.781779 Pb\n0.131916 0.246318 0.970950 Pb\n0.750000 0.171107 0.307375 Pb\n0.442828 0.000322 0.122345 Pb\n0.132873 0.233643 0.218221 Pb\n0.631916 0.753682 0.029050 Pb\n0.367127 0.233643 0.218221 Pb\n0.370024 0.384337 0.621919 Pb\n0.368719 0.611545 0.449127 Pb\n0.129976 0.384337 0.621919 Pb\n0.250000 0.440234 0.071734 Pb\n0.867127 0.766357 0.781779 Pb\n0.250000 0.502758 0.760774 Pb\n0.250000 0.934779 0.028972 Pb\n0.937568 0.308208 0.376977 Pb\n0.131281 0.611545 0.449127 Pb\n0.629976 0.615663 0.378081 Pb\n0.750000 0.559766 0.928266 Pb\n0.062432 0.691792 0.623023 Pb\n0.631281 0.388455 0.550873 Pb\n0.250000 0.933480 0.246431 Pb\n0.868719 0.388455 0.550873 Pb\n0.870024 0.615663 0.378081 Pb\n0.368084 0.246318 0.970950 Pb\n0.750000 0.065221 0.971028 Pb\n0.057172 0.000322 0.122345 Pb\n0.942828 0.999678 0.877655 Pb\n0.557172 0.999678 0.877655 Pb\n0.250000 0.828893 0.692625 Pb\n",
"nsites": 52,
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"elements": [
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],
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"volume": 2087.3284985328614,
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"formula_full": "K16 Pb36",
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"updated_at": "2021-11-28T01:35:03.967000Z",
"spacegroup": 14
}
]
}