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{
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"results": [
{
"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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"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
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"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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"band_gap": 3.5422,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.700000Z",
"spacegroup": 1
},
{
"id": "mp-759257",
"created_at": "2022-09-04T14:39:22.626663Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.636397 -0.058619 0.019274\n-0.065854 5.645345 -0.003628\n0.067092 -0.007249 15.342864\nMn O F\n12 14 10\ndirect\n0.044985 0.153113 0.412540 Mn\n0.015872 0.826351 0.250572 Mn\n0.008836 0.176656 0.080344 Mn\n0.009577 0.170520 0.745393 Mn\n0.989865 0.849313 0.577301 Mn\n0.054310 0.849231 0.913872 Mn\n0.494027 0.347089 0.585709 Mn\n0.484026 0.355251 0.920971 Mn\n0.484674 0.363577 0.251412 Mn\n0.514406 0.621921 0.084609 Mn\n0.479706 0.648231 0.424775 Mn\n0.483842 0.641923 0.752645 Mn\n0.234114 0.115137 0.304150 O\n0.210383 0.111240 0.634624 O\n0.232938 0.120068 0.968653 O\n0.222258 0.887913 0.469808 O\n0.222321 0.893709 0.800999 O\n0.275798 0.394825 0.144365 O\n0.283243 0.603509 0.312865 O\n0.275140 0.382923 0.475326 O\n0.274993 0.400636 0.815754 O\n0.292266 0.605701 0.978478 O\n0.714459 0.380731 0.026054 O\n0.727134 0.603320 0.192759 O\n0.709704 0.621934 0.528602 O\n0.711907 0.386257 0.695002 O\n0.254848 0.880751 0.132044 F\n0.231012 0.609577 0.642302 F\n0.744774 0.378816 0.358011 F\n0.754871 0.617752 0.867612 F\n0.759665 0.112127 0.195016 F\n0.773130 0.129714 0.514220 F\n0.755197 0.883846 0.364834 F\n0.782147 0.869035 0.027684 F\n0.754075 0.128278 0.860909 F\n0.739497 0.879023 0.689785 F\n",
"nsites": 36,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.438510998554996,
"density_atomic": 0.08965964619483689,
"volume": 401.51842582302186,
"volume_molar": 6.7166679945551575,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.92615326,
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"updated_at": "2021-11-28T01:34:37.342000Z",
"spacegroup": 1
},
{
"id": "mp-621945",
"created_at": "2022-09-04T14:39:21.172899Z",
"structure_string": "La4 Ge4 O14\n1.0\n6.981333 0.000000 0.000000\n0.157518 7.137063 0.000000\n0.283497 3.110421 6.450355\nLa Ge O\n4 4 14\ndirect\n0.145707 0.745904 0.994827 La\n0.570105 0.313669 0.149329 La\n0.634671 0.829958 0.632259 La\n0.874009 0.304014 0.640396 La\n0.377898 0.314095 0.650125 Ge\n0.144024 0.743925 0.499353 Ge\n0.034062 0.185086 0.189090 Ge\n0.680946 0.790535 0.120319 Ge\n0.222767 0.361174 0.138546 O\n0.544789 0.423515 0.757441 O\n0.900594 0.116704 0.424658 O\n0.240521 0.528119 0.454897 O\n0.820935 0.926744 0.882364 O\n0.865255 0.279158 0.994986 O\n0.198627 0.142291 0.801208 O\n0.127807 0.926266 0.230676 O\n0.589740 0.925837 0.259540 O\n0.925089 0.651275 0.632846 O\n0.540560 0.206694 0.523769 O\n0.826262 0.567473 0.252196 O\n0.495561 0.696811 0.013178 O\n0.285872 0.814654 0.651296 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Ge",
"O"
],
"chemical_system": "Ge-La-O",
"density": 5.52919339880766,
"density_atomic": 0.06845121791511488,
"volume": 321.39676502588753,
"volume_molar": 8.797711630884272,
"formula_full": "La4 Ge4 O14",
"formula_reduced": "La2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -174.24906862999998,
"energy_per_atom": -7.920412210454544,
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"total_magnetization": 9.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.989000Z",
"spacegroup": 1
},
{
"id": "mp-1216816",
"created_at": "2022-09-04T14:39:21.335747Z",
"structure_string": "Tl1 Sb1 Pb1 S3\n1.0\n-4.127877 -0.009961 0.629965\n0.004657 -4.096513 0.057003\n5.255748 -0.139864 10.937961\nTl Sb Pb S\n1 1 1 3\ndirect\n0.434602 0.740097 0.676708 Tl\n0.682545 0.255635 0.385094 Sb\n0.940090 0.778457 0.117660 Pb\n0.864803 0.243494 0.596485 S\n0.087251 0.750896 0.367243 S\n0.410009 0.272421 0.126909 S\n",
"nsites": 6,
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"elements": [
"Tl",
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb-Tl",
"density": 5.266698149721828,
"density_atomic": 0.030228627178696243,
"volume": 198.4873465980131,
"volume_molar": 19.92197900486903,
"formula_full": "Tl1 Sb1 Pb1 S3",
"formula_reduced": "TlSbPbS3",
"formula_anonymous": "ABCD3",
"energy": -26.02580143,
"energy_per_atom": -4.337633571666667,
"energy_above_hull": null,
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"energy_uncorrected": -24.51680143,
"band_gap": 0.7052,
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"updated_at": "2021-11-28T01:34:39.955000Z",
"spacegroup": 1
},
{
"id": "mp-849605",
"created_at": "2022-09-04T14:39:21.443066Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.742829 0.000000 0.000000\n-0.254618 9.792094 0.000000\n-0.006904 -2.235663 10.896484\nLi Mn P O\n8 8 16 56\ndirect\n0.291940 0.115383 0.451787 Li\n0.896991 0.089176 0.021924 Li\n0.403310 0.417367 0.974231 Li\n0.031848 0.404987 0.506481 Li\n0.891168 0.652887 0.041323 Li\n0.109196 0.909670 0.979301 Li\n0.421848 0.830066 0.459114 Li\n0.716961 0.886980 0.549767 Li\n0.072170 0.197270 0.671128 Mn\n0.772464 0.276863 0.836218 Mn\n0.291431 0.236788 0.171157 Mn\n0.577333 0.299867 0.332655 Mn\n0.423926 0.700817 0.676330 Mn\n0.707209 0.760188 0.828066 Mn\n0.229519 0.720018 0.163316 Mn\n0.929773 0.803452 0.334976 Mn\n0.552731 0.020699 0.750275 P\n0.288939 0.119812 0.880719 P\n0.069492 0.060650 0.245030 P\n0.850852 0.128917 0.435210 P\n0.349838 0.379892 0.579163 P\n0.576863 0.429933 0.758518 P\n0.939670 0.529123 0.754600 P\n0.791104 0.381055 0.115494 P\n0.210354 0.614397 0.882909 P\n0.064147 0.462791 0.239707 P\n0.424741 0.566656 0.240799 P\n0.650719 0.622421 0.417608 P\n0.147362 0.872952 0.564859 P\n0.931645 0.936250 0.756174 P\n0.713123 0.882173 0.118502 P\n0.445613 0.974327 0.241793 P\n0.573077 0.006885 0.615114 O\n0.161232 0.026369 0.553128 O\n0.921450 0.085108 0.728238 O\n0.660044 0.103471 0.838383 O\n0.410579 0.096963 0.780202 O\n0.178000 0.191141 0.816269 O\n0.346250 0.226264 0.994920 O\n0.749646 0.023328 0.097293 O\n0.933657 0.126636 0.307171 O\n0.063358 0.063279 0.110161 O\n0.458820 0.129449 0.217880 O\n0.715465 0.190335 0.414385 O\n0.192824 0.155250 0.302819 O\n0.944634 0.220596 0.534555 O\n0.420129 0.289665 0.469104 O\n0.689402 0.331824 0.694694 O\n0.203359 0.321813 0.594301 O\n0.941813 0.385958 0.798336 O\n0.430738 0.367243 0.701835 O\n0.578880 0.415202 0.891366 O\n0.241180 0.476641 0.910529 O\n0.837033 0.268872 0.001558 O\n0.668729 0.321883 0.178839 O\n0.913595 0.391513 0.215211 O\n0.410534 0.419084 0.267342 O\n0.159078 0.370235 0.146009 O\n0.915001 0.521455 0.621529 O\n0.654624 0.470338 0.431553 O\n0.346615 0.535534 0.573862 O\n0.097151 0.468882 0.371146 O\n0.847415 0.627080 0.848853 O\n0.588152 0.579603 0.733928 O\n0.090458 0.600058 0.782189 O\n0.326665 0.691623 0.827511 O\n0.150442 0.718279 0.999136 O\n0.774127 0.518283 0.080722 O\n0.407132 0.577090 0.107806 O\n0.573942 0.625947 0.289141 O\n0.059220 0.608485 0.198972 O\n0.791980 0.689146 0.406322 O\n0.321979 0.676222 0.309670 O\n0.567420 0.715647 0.519521 O\n0.061489 0.781630 0.461809 O\n0.807129 0.843073 0.699134 O\n0.287067 0.813418 0.582839 O\n0.540268 0.866380 0.783537 O\n0.941033 0.932540 0.890818 O\n0.067175 0.869611 0.691764 O\n0.252658 0.981271 0.908695 O\n0.664918 0.775298 0.002849 O\n0.826768 0.808131 0.180983 O\n0.589247 0.898913 0.217259 O\n0.340634 0.891351 0.150428 O\n0.079922 0.910840 0.271938 O\n0.840040 0.976691 0.449903 O\n0.415751 0.976744 0.374837 O\n",
"nsites": 88,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.013540571587745,
"density_atomic": 0.08465168995812346,
"volume": 1039.5539657097563,
"volume_molar": 7.114023078545871,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.8776364400001,
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"updated_at": "2021-11-28T01:34:23.453000Z",
"spacegroup": 1
},
{
"id": "mp-1245192",
"created_at": "2022-09-04T14:39:21.503484Z",
"structure_string": "Ba50 O50\n1.0\n13.237707 0.308153 -0.495902\n0.325667 14.539695 0.351135\n-0.500078 0.337830 13.621867\nBa O\n50 50\ndirect\n0.511925 0.599785 0.599284 Ba\n0.985675 0.738708 0.378713 Ba\n0.055214 0.989197 0.136679 Ba\n0.102394 0.044973 0.868207 Ba\n0.303545 0.080694 0.084784 Ba\n0.847753 0.966779 0.400884 Ba\n0.828825 0.637796 0.671600 Ba\n0.716421 0.802021 0.168431 Ba\n0.033487 0.523699 0.847499 Ba\n0.057884 0.053837 0.572339 Ba\n0.262435 0.524478 0.068870 Ba\n0.464422 0.915736 0.528701 Ba\n0.224876 0.807115 0.525907 Ba\n0.859514 0.266989 0.275196 Ba\n0.659339 0.414067 0.458177 Ba\n0.431071 0.269557 0.286620 Ba\n0.144957 0.305401 0.063401 Ba\n0.463027 0.707765 0.347983 Ba\n0.150796 0.279987 0.319645 Ba\n0.657690 0.161904 0.435883 Ba\n0.708838 0.432702 0.774551 Ba\n0.676255 0.088964 0.103840 Ba\n0.512255 0.987253 0.292364 Ba\n0.176405 0.562646 0.604909 Ba\n0.889864 0.442444 0.067787 Ba\n0.310907 0.943115 0.752653 Ba\n0.802335 0.905733 0.889293 Ba\n0.217791 0.762442 0.251813 Ba\n0.864245 0.233228 0.625241 Ba\n0.517320 0.982312 0.917255 Ba\n0.402953 0.816795 0.080533 Ba\n0.001953 0.761269 0.028763 Ba\n0.225445 0.019373 0.351058 Ba\n0.419864 0.486424 0.836850 Ba\n0.706713 0.626007 0.941324 Ba\n0.596345 0.203031 0.760636 Ba\n0.713976 0.953840 0.627137 Ba\n0.002560 0.822092 0.678186 Ba\n0.310396 0.156655 0.539709 Ba\n0.230915 0.726271 0.838061 Ba\n0.960712 0.456971 0.479302 Ba\n0.306845 0.498159 0.356267 Ba\n0.895361 0.207391 0.932600 Ba\n0.563773 0.526264 0.197304 Ba\n0.619979 0.324148 0.037830 Ba\n0.514140 0.769216 0.763363 Ba\n0.370568 0.227334 0.886144 Ba\n0.128314 0.305004 0.774822 Ba\n0.714900 0.691476 0.431424 Ba\n0.427444 0.357649 0.591710 Ba\n0.806672 0.771164 0.005944 O\n0.337510 0.851987 0.382742 O\n0.632466 0.986021 0.450182 O\n0.558762 0.760353 0.527252 O\n0.992378 0.357953 0.942022 O\n0.367538 0.230668 0.704448 O\n0.822393 0.824460 0.730290 O\n0.360476 0.652229 0.175429 O\n0.585788 0.135935 0.243264 O\n0.356948 0.505444 0.659500 O\n0.840010 0.551705 0.844448 O\n0.610067 0.271762 0.569439 O\n0.244442 0.925351 0.136753 O\n0.256389 0.983255 0.566920 O\n0.263486 0.405839 0.922287 O\n0.792371 0.243741 0.085602 O\n0.546917 0.353167 0.844961 O\n0.560623 0.150088 0.962150 O\n0.558740 0.955232 0.729970 O\n0.009909 0.883844 0.490040 O\n0.342006 0.041922 0.906167 O\n0.947894 0.996044 0.969138 O\n0.776187 0.252292 0.786973 O\n0.409334 0.812497 0.902657 O\n0.336289 0.768847 0.681607 O\n0.150993 0.139511 0.199701 O\n0.837940 0.331418 0.446348 O\n0.485070 0.543046 0.416782 O\n0.569857 0.599280 0.803986 O\n0.280118 0.389678 0.200342 O\n0.052050 0.433909 0.652793 O\n0.696839 0.526575 0.605644 O\n0.183378 0.178174 0.957751 O\n0.138329 0.881098 0.798807 O\n0.692737 0.484581 0.059215 O\n0.586660 0.366867 0.281673 O\n0.388534 0.097424 0.375719 O\n0.184378 0.649903 0.416526 O\n0.036162 0.159312 0.725178 O\n0.565020 0.924822 0.112736 O\n0.830153 0.080612 0.542629 O\n0.317765 0.329553 0.434708 O\n0.894049 0.620864 0.487670 O\n0.106960 0.620627 0.993081 O\n0.803097 0.817385 0.339611 O\n0.128965 0.153779 0.449610 O\n0.035856 0.817436 0.200525 O\n0.085157 0.664744 0.722461 O\n0.627861 0.677364 0.256070 O\n0.984329 0.370567 0.226864 O\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "Ba-O",
"density": 4.867820644774997,
"density_atomic": 0.03823829572389298,
"volume": 2615.1793145298466,
"volume_molar": 15.748977944739048,
"formula_full": "Ba50 O50",
"formula_reduced": "BaO",
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"energy": -605.11338228,
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"updated_at": "2021-11-28T01:34:33.391000Z",
"spacegroup": 1
},
{
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{
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{
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{
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{
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}