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{
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"results": [
{
"id": "mp-768699",
"created_at": "2022-09-04T14:46:20.741880Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236869 0.000000 0.000000\n-0.141162 8.344746 0.000000\n-0.050889 -0.755605 10.197072\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.967242 0.258771 0.876095 Li\n0.528817 0.260009 0.375744 Li\n0.471630 0.742190 0.622592 Li\n0.471870 0.739635 0.122932 Li\n0.249972 0.329382 0.603269 Mn\n0.251786 0.329603 0.103368 Mn\n0.753067 0.670242 0.896902 Mn\n0.755733 0.670953 0.397333 Mn\n0.749857 0.426300 0.637993 P\n0.746073 0.425985 0.138330 P\n0.247606 0.574595 0.861885 P\n0.257259 0.574104 0.362335 P\n0.250310 0.049229 0.645125 C\n0.255276 0.049500 0.144874 C\n0.745974 0.949955 0.854710 C\n0.741690 0.950228 0.355121 C\n0.253062 0.104013 0.527485 O\n0.758658 0.091733 0.830143 O\n0.234956 0.104228 0.027937 O\n0.230822 0.171164 0.735768 O\n0.726834 0.091848 0.331126 O\n0.260289 0.171712 0.236330 O\n0.945872 0.327423 0.595311 O\n0.559064 0.312000 0.594457 O\n0.941736 0.324793 0.095549 O\n0.555335 0.313023 0.095709 O\n0.226265 0.414945 0.928319 O\n0.755162 0.465276 0.789397 O\n0.271759 0.414398 0.428740 O\n0.736044 0.465762 0.289576 O\n0.274393 0.534728 0.711554 O\n0.733867 0.585766 0.571519 O\n0.276005 0.535159 0.211273 O\n0.740156 0.585673 0.071649 O\n0.056786 0.685142 0.892858 O\n0.442346 0.677259 0.916079 O\n0.445209 0.689376 0.410644 O\n0.058816 0.671703 0.399536 O\n0.726845 0.827210 0.764102 O\n0.267154 0.907958 0.669450 O\n0.740475 0.827564 0.263998 O\n0.754696 0.895560 0.972342 O\n0.270759 0.907604 0.168067 O\n0.760101 0.896295 0.472477 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
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},
{
"id": "mp-1245935",
"created_at": "2022-09-04T14:43:13.310241Z",
"structure_string": "Ca28 Ru4 N24\n1.0\n11.022655 0.000000 0.000000\n0.000000 6.253069 0.000000\n0.000000 0.000000 13.296596\nCa Ru N\n28 4 24\ndirect\n0.036584 0.728174 0.979207 Ca\n0.463416 0.771826 0.479207 Ca\n0.536584 0.771826 0.020793 Ca\n0.963416 0.728174 0.520793 Ca\n0.963416 0.271826 0.020793 Ca\n0.536584 0.228174 0.520793 Ca\n0.463416 0.228174 0.979207 Ca\n0.036584 0.271826 0.479207 Ca\n0.224485 0.865349 0.628269 Ca\n0.275515 0.634651 0.128269 Ca\n0.724485 0.634651 0.371731 Ca\n0.775515 0.865349 0.871731 Ca\n0.775515 0.134651 0.371731 Ca\n0.724485 0.365349 0.871731 Ca\n0.275515 0.365349 0.628269 Ca\n0.224485 0.134651 0.128269 Ca\n0.292620 0.601990 0.887287 Ca\n0.207380 0.898010 0.387287 Ca\n0.792620 0.898010 0.112713 Ca\n0.707380 0.601990 0.612713 Ca\n0.707380 0.398010 0.112713 Ca\n0.792620 0.101990 0.612713 Ca\n0.207380 0.101990 0.887287 Ca\n0.292620 0.398010 0.387287 Ca\n0.000000 0.435820 0.750000 Ca\n0.500000 0.064180 0.250000 Ca\n0.000000 0.564180 0.250000 Ca\n0.500000 0.935820 0.750000 Ca\n0.000000 0.925558 0.750000 Ru\n0.500000 0.574442 0.250000 Ru\n0.000000 0.074442 0.250000 Ru\n0.500000 0.425558 0.750000 Ru\n0.133010 0.742867 0.795790 N\n0.366990 0.757133 0.295790 N\n0.633010 0.757133 0.204210 N\n0.866990 0.742867 0.704210 N\n0.866990 0.257133 0.204210 N\n0.633010 0.242867 0.704210 N\n0.366990 0.242867 0.795790 N\n0.133010 0.257133 0.295790 N\n0.167157 0.594589 0.510030 N\n0.332843 0.905411 0.010030 N\n0.667157 0.905411 0.489970 N\n0.832843 0.594589 0.989970 N\n0.832843 0.405411 0.489970 N\n0.667157 0.094589 0.989970 N\n0.332843 0.094589 0.510030 N\n0.167157 0.405411 0.010030 N\n0.462225 0.602948 0.636021 N\n0.037775 0.897052 0.136021 N\n0.962225 0.897052 0.363979 N\n0.537775 0.602948 0.863979 N\n0.537775 0.397052 0.363979 N\n0.962225 0.102948 0.863979 N\n0.037775 0.102948 0.636021 N\n0.462225 0.397052 0.136021 N\n",
"nsites": 56,
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"elements": [
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"Ru",
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],
"chemical_system": "Ca-N-Ru",
"density": 3.3748507365663114,
"density_atomic": 0.06110378571414206,
"volume": 916.4734941625585,
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"formula_full": "Ca28 Ru4 N24",
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"updated_at": "2021-11-28T01:36:04.222000Z",
"spacegroup": 60
},
{
"id": "mp-14665",
"created_at": "2022-09-04T14:43:43.615156Z",
"structure_string": "K4 Nd4 S8 O32\n1.0\n7.279417 0.000000 0.000000\n0.000000 8.774364 0.000000\n0.000000 0.497605 10.783543\nK Nd S O\n4 4 8 32\ndirect\n0.848862 0.439307 0.345466 K\n0.348862 0.560693 0.154534 K\n0.151138 0.560693 0.654534 K\n0.651138 0.439307 0.845466 K\n0.669018 0.943302 0.349590 Nd\n0.169018 0.056698 0.150410 Nd\n0.330982 0.056698 0.650410 Nd\n0.830982 0.943302 0.849590 Nd\n0.842453 0.726959 0.091283 S\n0.342453 0.273041 0.408717 S\n0.157547 0.273041 0.908717 S\n0.657547 0.726959 0.591283 S\n0.666433 0.181653 0.109213 S\n0.166433 0.818347 0.390787 S\n0.333567 0.818347 0.890787 S\n0.833567 0.181653 0.609213 S\n0.967388 0.606077 0.132860 O\n0.467388 0.393923 0.367140 O\n0.032612 0.393923 0.867140 O\n0.532612 0.606077 0.632860 O\n0.747568 0.699265 0.469649 O\n0.247568 0.300735 0.030351 O\n0.252432 0.300735 0.530351 O\n0.752432 0.699265 0.969649 O\n0.698673 0.754510 0.187121 O\n0.198673 0.245490 0.312879 O\n0.301327 0.245490 0.812879 O\n0.801327 0.754510 0.687121 O\n0.444715 0.123979 0.437592 O\n0.944715 0.876021 0.062408 O\n0.555285 0.876021 0.562408 O\n0.055285 0.123979 0.937592 O\n0.680389 0.125029 0.982543 O\n0.180389 0.874971 0.517457 O\n0.319611 0.874971 0.017457 O\n0.819611 0.125029 0.482543 O\n0.857295 0.346243 0.606243 O\n0.357295 0.653757 0.893757 O\n0.142705 0.653757 0.393757 O\n0.642705 0.346243 0.106243 O\n0.667967 0.135377 0.688860 O\n0.167967 0.864623 0.811140 O\n0.332033 0.864623 0.311140 O\n0.832033 0.135377 0.188860 O\n0.988853 0.096768 0.676539 O\n0.488853 0.903232 0.823461 O\n0.011147 0.903232 0.323461 O\n0.511147 0.096768 0.176539 O\n",
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"elements": [
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],
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"density": 3.6208072521965606,
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"volume": 688.7692025387669,
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"formula_full": "K4 Nd4 S8 O32",
"formula_reduced": "KNd(SO4)2",
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{
"id": "mp-1194859",
"created_at": "2022-09-04T14:48:29.148958Z",
"structure_string": "Al4 V4 Te8 O32\n1.0\n8.104843 0.000000 0.000000\n0.000000 4.919119 0.000000\n-6.911256 0.000000 16.544605\nAl V Te O\n4 4 8 32\ndirect\n0.991028 0.746883 0.325052 Al\n0.991028 0.753117 0.825052 Al\n0.008972 0.253117 0.674948 Al\n0.008972 0.246883 0.174948 Al\n0.268941 0.225125 0.427558 V\n0.268941 0.274875 0.927558 V\n0.731059 0.774875 0.572442 V\n0.731059 0.725125 0.072442 V\n0.677459 0.268640 0.222580 Te\n0.677459 0.231360 0.722580 Te\n0.322541 0.731360 0.777420 Te\n0.322541 0.768640 0.277420 Te\n0.794735 0.160485 0.429961 Te\n0.794735 0.339515 0.929961 Te\n0.205265 0.839515 0.570039 Te\n0.205265 0.660485 0.070039 Te\n0.773480 0.577816 0.286511 O\n0.773480 0.922184 0.786511 O\n0.226520 0.422184 0.713489 O\n0.226520 0.077816 0.213489 O\n0.965405 0.917244 0.418567 O\n0.965405 0.582756 0.918567 O\n0.034595 0.082756 0.581433 O\n0.034595 0.417244 0.081433 O\n0.216056 0.930665 0.360725 O\n0.216056 0.569335 0.860725 O\n0.783944 0.069335 0.639275 O\n0.783944 0.430665 0.139275 O\n0.097716 0.569435 0.250323 O\n0.097716 0.930565 0.750323 O\n0.902284 0.430565 0.749677 O\n0.902284 0.069435 0.249677 O\n0.096171 0.455062 0.399861 O\n0.096171 0.044938 0.899861 O\n0.903829 0.544938 0.600139 O\n0.903829 0.955062 0.100139 O\n0.628697 0.110816 0.319929 O\n0.628697 0.389184 0.819929 O\n0.371303 0.889184 0.680071 O\n0.371303 0.610816 0.180071 O\n0.671412 0.888885 0.467231 O\n0.671412 0.611115 0.967231 O\n0.328588 0.111115 0.532769 O\n0.328588 0.388885 0.032769 O\n0.443548 0.371079 0.419065 O\n0.443548 0.128921 0.919065 O\n0.556452 0.628921 0.580935 O\n0.556452 0.871079 0.080935 O\n",
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{
"id": "mp-849720",
"created_at": "2022-09-04T14:40:26.810594Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.233435 0.000000 0.000000\n0.149924 9.155822 0.000000\n0.103888 0.015380 10.079500\nLi Fe B O\n2 8 8 24\ndirect\n0.335417 0.323173 0.898145 Li\n0.658051 0.677364 0.652824 Li\n0.148952 0.847252 0.627792 Fe\n0.170707 0.502014 0.130774 Fe\n0.321392 0.987565 0.876669 Fe\n0.334766 0.665652 0.380166 Fe\n0.675771 0.333452 0.629038 Fe\n0.672186 0.999422 0.126846 Fe\n0.835225 0.160074 0.377049 Fe\n0.823108 0.507351 0.882987 Fe\n0.173373 0.504166 0.627954 B\n0.171228 0.828722 0.128150 B\n0.339887 0.998699 0.373144 B\n0.324744 0.665863 0.873330 B\n0.648662 0.998820 0.627936 B\n0.668588 0.330325 0.127178 B\n0.841390 0.497253 0.381164 B\n0.828042 0.167381 0.880000 B\n0.095262 0.504338 0.334867 O\n0.088085 0.155609 0.882656 O\n0.184737 0.792731 0.842618 O\n0.255011 0.866737 0.422115 O\n0.183804 0.118652 0.370746 O\n0.198574 0.544015 0.928807 O\n0.326508 0.384726 0.650813 O\n0.330880 0.936678 0.076170 O\n0.278299 0.633937 0.580410 O\n0.287194 0.699635 0.175671 O\n0.410354 0.344266 0.108068 O\n0.405501 0.005756 0.686331 O\n0.594288 0.005034 0.327546 O\n0.576768 0.659051 0.843926 O\n0.704883 0.293148 0.829395 O\n0.753501 0.362240 0.429115 O\n0.684793 0.615759 0.382831 O\n0.669407 0.058748 0.930225 O\n0.826489 0.444291 0.089762 O\n0.779451 0.871759 0.620452 O\n0.747113 0.130153 0.575610 O\n0.780342 0.201483 0.174992 O\n0.915259 0.848960 0.131052 O\n0.910654 0.501448 0.658602 O\n",
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{
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"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.239090 0.000000 0.000000\n0.193913 9.192246 0.000000\n0.059911 0.140498 10.126059\nLi Fe B O\n2 8 8 24\ndirect\n0.185795 0.167351 0.160846 Li\n0.332798 0.327423 0.899566 Li\n0.167975 0.833335 0.630932 Fe\n0.184184 0.505607 0.131275 Fe\n0.310404 0.995978 0.873733 Fe\n0.331476 0.663337 0.375613 Fe\n0.669858 0.337080 0.625720 Fe\n0.671191 0.998937 0.122533 Fe\n0.823081 0.159963 0.383246 Fe\n0.833364 0.501032 0.878322 Fe\n0.160930 0.500288 0.627780 B\n0.168633 0.838240 0.135297 B\n0.336800 0.995514 0.376075 B\n0.334038 0.661192 0.870756 B\n0.656849 0.998114 0.627086 B\n0.675389 0.322924 0.119603 B\n0.842256 0.498290 0.378932 B\n0.825625 0.177022 0.883675 B\n0.095203 0.504635 0.338003 O\n0.084056 0.174711 0.887851 O\n0.207508 0.786133 0.827146 O\n0.257316 0.865430 0.430893 O\n0.172919 0.111924 0.356982 O\n0.191803 0.540252 0.913664 O\n0.321635 0.383103 0.639912 O\n0.310747 0.959655 0.093787 O\n0.240829 0.632012 0.574588 O\n0.293001 0.712706 0.179104 O\n0.414409 0.324854 0.110537 O\n0.403528 0.992007 0.666250 O\n0.589206 0.008083 0.331351 O\n0.592648 0.650313 0.873298 O\n0.689836 0.302075 0.832410 O\n0.755450 0.362610 0.429015 O\n0.679273 0.613221 0.374664 O\n0.674603 0.066051 0.932546 O\n0.825020 0.433252 0.070653 O\n0.820309 0.883522 0.631559 O\n0.744501 0.134245 0.577698 O\n0.805575 0.198773 0.174881 O\n0.909784 0.849307 0.132119 O\n0.908309 0.490055 0.674022 O\n",
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},
{
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"energy_per_atom": -6.025493179642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.28761806,
"band_gap": 2.5189,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.697000Z",
"spacegroup": 14
}
]
}