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{
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"results": [
{
"id": "mp-1232383",
"created_at": "2022-09-04T14:42:53.191020Z",
"structure_string": "Hf2 Ta2 Ti2 B8 Mo2 C8\n1.0\n-5.733080 0.000000 0.000000\n2.866139 4.973222 0.000000\n-0.001762 -0.003658 -7.445026\nHf Ta Ti B Mo C\n2 2 2 8 2 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.335702 0.169837 0.748331 B\n0.332752 0.664674 0.747685 B\n0.830372 0.663262 0.752282 B\n0.833808 0.169039 0.751220 B\n0.166192 0.830961 0.248780 B\n0.169628 0.336738 0.247718 B\n0.667248 0.335326 0.252315 B\n0.664298 0.830163 0.251669 B\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.333482 0.167426 0.250926 C\n0.332359 0.666115 0.250290 C\n0.833144 0.666200 0.248531 C\n0.834727 0.168541 0.249475 C\n0.165273 0.831459 0.750525 C\n0.166856 0.333800 0.751469 C\n0.667641 0.333885 0.749710 C\n0.666518 0.832574 0.749074 C\n",
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"B",
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"C"
],
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"density": 9.30169355234699,
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"volume": 212.27168480996238,
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"formula_full": "Hf2 Ta2 Ti2 B8 Mo2 C8",
"formula_reduced": "HfTaTiB4MoC4",
"formula_anonymous": "ABCDE4F4",
"energy": -209.40675651,
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"spacegroup": 2
},
{
"id": "mp-1175987",
"created_at": "2022-09-04T14:44:06.827039Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.813401 0.000000 0.000000\n-0.065553 5.872066 0.000000\n-0.024495 -0.148406 8.291211\nLi Mn Co O\n9 2 5 16\ndirect\n0.996673 0.500987 0.993144 Li\n0.254341 0.747576 0.260792 Li\n0.258498 0.255218 0.738565 Li\n0.501400 0.503807 0.001141 Li\n0.501966 0.002883 0.502340 Li\n0.745191 0.250822 0.737615 Li\n0.743277 0.744199 0.261242 Li\n0.999317 0.998030 0.499975 Li\n0.504456 0.499997 0.499123 Li\n0.997326 0.996654 0.002577 Mn\n0.254429 0.255290 0.256941 Mn\n0.741284 0.739847 0.737289 Co\n0.499284 0.999275 0.995679 Co\n0.746095 0.256743 0.259366 Co\n0.001526 0.497594 0.498948 Co\n0.254630 0.746367 0.734679 Co\n0.757520 0.769487 0.005604 O\n0.015501 0.011891 0.236539 O\n0.998878 0.504267 0.732785 O\n0.237475 0.772126 0.988897 O\n0.237948 0.262169 0.484098 O\n0.506105 0.519672 0.760194 O\n0.495371 0.032180 0.254925 O\n0.767487 0.263932 0.480030 O\n0.237421 0.232568 0.013478 O\n0.485015 0.484706 0.244584 O\n0.501733 0.992873 0.747627 O\n0.757130 0.227836 0.021753 O\n0.771860 0.731453 0.504966 O\n0.991179 0.985851 0.769524 O\n0.004228 0.477258 0.262606 O\n0.235456 0.736440 0.512976 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.241789356352752,
"density_atomic": 0.11306047392113103,
"volume": 283.03436992774886,
"volume_molar": 5.326477548821296,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.68967911,
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"band_gap": 0.3992999999999997,
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"updated_at": "2021-11-28T01:36:32.538000Z",
"spacegroup": 1
},
{
"id": "mp-1174455",
"created_at": "2022-09-04T14:47:28.380436Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-2.935846 0.000000 0.000000\n-0.137835 -8.120155 0.000000\n0.910730 2.140314 10.388971\nLi Mn Co O\n8 2 4 14\ndirect\n0.281869 0.143872 0.567479 Li\n0.576917 0.298327 0.143624 Li\n0.866198 0.434051 0.720616 Li\n0.718131 0.856128 0.432521 Li\n0.000000 0.000000 0.000000 Li\n0.133802 0.565949 0.279384 Li\n0.423083 0.701673 0.856376 Li\n0.000000 0.500000 0.000000 Li\n0.436510 0.221911 0.859530 Mn\n0.563490 0.778089 0.140470 Mn\n0.714129 0.357585 0.428218 Co\n0.285871 0.642415 0.571782 Co\n0.870436 0.926647 0.715887 Co\n0.129564 0.073353 0.284113 Co\n0.888990 0.170127 0.728553 O\n0.118093 0.311438 0.292396 O\n0.420183 0.444962 0.852174 O\n0.262857 0.884305 0.577559 O\n0.537941 0.029032 0.151763 O\n0.686058 0.598487 0.437416 O\n0.025662 0.755878 0.018501 O\n0.737143 0.115695 0.422441 O\n0.974338 0.244122 0.981499 O\n0.313942 0.401513 0.562584 O\n0.111010 0.829873 0.271447 O\n0.462059 0.970968 0.848237 O\n0.579817 0.555038 0.147826 O\n0.881907 0.688562 0.707604 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.191295215409709,
"density_atomic": 0.11305451395514957,
"volume": 247.66812947520188,
"volume_molar": 5.326758348091324,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.02088072,
"energy_per_atom": -6.50074574,
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"updated_at": "2021-11-28T01:38:10.820000Z",
"spacegroup": 2
},
{
"id": "mp-555139",
"created_at": "2022-09-04T14:47:44.316411Z",
"structure_string": "Zr4 Cu6 H64 O32 F28\n1.0\n10.153702 0.000000 0.000000\n0.000000 10.554837 0.000000\n0.000000 0.363049 11.060262\nZr Cu H O F\n4 6 64 32 28\ndirect\n0.986372 0.175600 0.018832 Zr\n0.486372 0.824400 0.481168 Zr\n0.513628 0.175600 0.518832 Zr\n0.013628 0.824400 0.981168 Zr\n0.382079 0.490605 0.121002 Cu\n0.882079 0.509395 0.378998 Cu\n0.117921 0.490605 0.621002 Cu\n0.000000 0.000000 0.500000 Cu\n0.617921 0.509395 0.878998 Cu\n0.500000 0.000000 0.000000 Cu\n0.312109 0.204950 0.925147 H\n0.123494 0.688986 0.488203 H\n0.862782 0.054059 0.305783 H\n0.608039 0.453549 0.237803 H\n0.097525 0.182396 0.311024 H\n0.402475 0.182396 0.811024 H\n0.137218 0.945941 0.694217 H\n0.752349 0.725533 0.324209 H\n0.291114 0.683939 0.292822 H\n0.362782 0.945941 0.194217 H\n0.208886 0.683939 0.792822 H\n0.722775 0.305172 0.334230 H\n0.796913 0.602646 0.016588 H\n0.747651 0.725533 0.824209 H\n0.296913 0.397354 0.483412 H\n0.612723 0.722523 0.747440 H\n0.489397 0.298648 0.939794 H\n0.012885 0.448863 0.188664 H\n0.562552 0.122652 0.194951 H\n0.167764 0.545969 0.989988 H\n0.791114 0.316061 0.207178 H\n0.391961 0.546451 0.762197 H\n0.697462 0.106043 0.122546 H\n0.197462 0.893957 0.377454 H\n0.376506 0.688986 0.988203 H\n0.687891 0.795050 0.074853 H\n0.937448 0.122652 0.694951 H\n0.733611 0.001997 0.911799 H\n0.766389 0.001997 0.411799 H\n0.252349 0.274467 0.175791 H\n0.332236 0.545969 0.489988 H\n0.708886 0.316061 0.707178 H\n0.203087 0.397354 0.983412 H\n0.667764 0.454031 0.510012 H\n0.876506 0.311014 0.511797 H\n0.387277 0.277477 0.252560 H\n0.266389 0.998003 0.088201 H\n0.832236 0.454031 0.010012 H\n0.437448 0.877348 0.805049 H\n0.187891 0.204950 0.425147 H\n0.512885 0.551137 0.311336 H\n0.623494 0.311014 0.011797 H\n0.112723 0.277477 0.752560 H\n0.247651 0.274467 0.675791 H\n0.989397 0.701352 0.560206 H\n0.812109 0.795050 0.574853 H\n0.062552 0.877348 0.305049 H\n0.703087 0.602646 0.516588 H\n0.510603 0.701352 0.060206 H\n0.487115 0.448863 0.688664 H\n0.637218 0.054059 0.805783 H\n0.222775 0.694828 0.165770 H\n0.777225 0.305172 0.834230 H\n0.802538 0.106043 0.622546 H\n0.302538 0.893957 0.877454 H\n0.887277 0.722523 0.247440 H\n0.233611 0.998003 0.588201 H\n0.108039 0.546451 0.262197 H\n0.891961 0.453549 0.737803 H\n0.277225 0.694828 0.665770 H\n0.987115 0.551137 0.811336 H\n0.902475 0.817604 0.688976 H\n0.597525 0.817604 0.188976 H\n0.010603 0.298648 0.439794 H\n0.356566 0.003987 0.121596 O\n0.969064 0.513169 0.732208 O\n0.050941 0.636630 0.521136 O\n0.404218 0.186062 0.901308 O\n0.449059 0.636630 0.021136 O\n0.336678 0.320737 0.187338 O\n0.469064 0.486831 0.767792 O\n0.550941 0.363370 0.978864 O\n0.836678 0.679263 0.312662 O\n0.530936 0.513169 0.232208 O\n0.742322 0.366077 0.265347 O\n0.242322 0.633923 0.234653 O\n0.904218 0.813938 0.598692 O\n0.856566 0.996013 0.378404 O\n0.259803 0.483331 0.499540 O\n0.095782 0.186062 0.401308 O\n0.030936 0.486831 0.267792 O\n0.257678 0.633923 0.734653 O\n0.899174 0.111801 0.612827 O\n0.740197 0.516669 0.500460 O\n0.757678 0.366077 0.765347 O\n0.163322 0.320737 0.687338 O\n0.600826 0.111801 0.112827 O\n0.143434 0.003987 0.621596 O\n0.759803 0.516669 0.000460 O\n0.643434 0.996013 0.878404 O\n0.240197 0.483331 0.999540 O\n0.100826 0.888199 0.387173 O\n0.595782 0.813938 0.098692 O\n0.663322 0.679263 0.812662 O\n0.949059 0.363370 0.478864 O\n0.399174 0.888199 0.887173 O\n0.009287 0.833729 0.170942 F\n0.135993 0.860561 0.825478 F\n0.703645 0.232344 0.462341 F\n0.035859 0.632060 0.934432 F\n0.535859 0.367940 0.565568 F\n0.296355 0.767656 0.537659 F\n0.796355 0.232344 0.962341 F\n0.382679 0.008418 0.511857 F\n0.990713 0.166271 0.829058 F\n0.635993 0.139439 0.674522 F\n0.464141 0.632060 0.434432 F\n0.364007 0.860561 0.325478 F\n0.884337 0.813688 0.829879 F\n0.164190 0.261750 0.953889 F\n0.203645 0.767656 0.037659 F\n0.617321 0.991582 0.488143 F\n0.964141 0.367940 0.065568 F\n0.115663 0.186312 0.170121 F\n0.117321 0.008418 0.011857 F\n0.384337 0.186312 0.670121 F\n0.864007 0.139439 0.174522 F\n0.882679 0.991582 0.988143 F\n0.835810 0.738250 0.046111 F\n0.335810 0.261750 0.453889 F\n0.509287 0.166271 0.329058 F\n0.615663 0.813688 0.329879 F\n0.664190 0.738250 0.546111 F\n0.490713 0.833729 0.670942 F\n",
"nsites": 134,
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"elements": [
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"Cu",
"H",
"O",
"F"
],
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"density": 2.5981355134694937,
"density_atomic": 0.11304814476397855,
"volume": 1185.3356840111321,
"volume_molar": 5.327058460422328,
"formula_full": "Zr4 Cu6 H64 O32 F28",
"formula_reduced": "Zr2Cu3H32(O8F7)2",
"formula_anonymous": "A2B3C14D16E32",
"energy": -724.62144267,
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"updated_at": "2021-11-28T01:38:17.498000Z",
"spacegroup": 14
},
{
"id": "mp-24199",
"created_at": "2022-09-04T14:42:24.992410Z",
"structure_string": "Li1 H1 F2\n1.0\n4.524879 -1.516858 0.000000\n4.524879 1.516858 0.000000\n4.016388 0.000000 2.577598\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 H\n0.413848 0.413848 0.413848 F\n0.586152 0.586152 0.586152 F\n",
"nsites": 4,
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"elements": [
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"H",
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],
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"density": 2.1562411515669577,
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"volume": 35.38319764737461,
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"formula_full": "Li1 H1 F2",
"formula_reduced": "LiHF2",
"formula_anonymous": "ABC2",
"energy": -19.2869744,
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"updated_at": "2021-11-28T01:35:43.980000Z",
"spacegroup": 166
},
{
"id": "mp-1175732",
"created_at": "2022-09-04T14:47:26.519206Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.895280 0.000000 0.000000\n1.265673 9.673463 0.000000\n0.214734 0.897140 10.106821\nLi Mn Co O\n9 2 5 16\ndirect\n0.875798 0.242139 0.553535 Li\n0.124202 0.757861 0.446465 Li\n0.384479 0.245286 0.318632 Li\n0.622394 0.750302 0.187124 Li\n0.874470 0.251462 0.060195 Li\n0.125530 0.748538 0.939805 Li\n0.377606 0.249698 0.812876 Li\n0.615521 0.754714 0.681368 Li\n0.500000 0.000000 0.500000 Li\n0.001948 0.997819 0.745744 Mn\n0.998052 0.002181 0.254256 Mn\n0.249482 0.499098 0.625281 Co\n0.750518 0.500902 0.374719 Co\n0.249969 0.500295 0.125114 Co\n0.500000 0.000000 0.000000 Co\n0.750031 0.499705 0.874886 Co\n0.456145 0.111369 0.670144 O\n0.674754 0.617113 0.534958 O\n0.941227 0.116455 0.388532 O\n0.174815 0.617691 0.285320 O\n0.455073 0.106231 0.154357 O\n0.673973 0.618438 0.034766 O\n0.956519 0.105931 0.910740 O\n0.175527 0.614819 0.786764 O\n0.325246 0.382887 0.465042 O\n0.543855 0.888631 0.329856 O\n0.824473 0.385181 0.213236 O\n0.043481 0.894069 0.089260 O\n0.326027 0.381562 0.965234 O\n0.544927 0.893769 0.845643 O\n0.825185 0.382309 0.714680 O\n0.058773 0.883545 0.611468 O\n",
"nsites": 32,
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],
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"density_atomic": 0.11304799366801838,
"volume": 283.06561630781863,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:38:08.758000Z",
"spacegroup": 2
},
{
"id": "mp-1174932",
"created_at": "2022-09-04T14:39:25.523056Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.168933 0.000000 0.000000\n1.919373 5.592452 0.000000\n1.906137 1.157966 7.344517\nLi Mn Co O\n7 2 3 12\ndirect\n0.496661 0.167610 0.831050 Li\n0.507038 0.007480 0.501638 Li\n0.497415 0.839588 0.173963 Li\n0.497138 0.663086 0.827116 Li\n0.502913 0.493298 0.496569 Li\n0.503609 0.330079 0.171791 Li\n0.998697 0.165191 0.334626 Li\n0.005944 0.006808 0.001035 Mn\n0.997354 0.668963 0.334301 Mn\n0.000143 0.833611 0.665370 Co\n0.000650 0.501224 0.000982 Co\n0.996085 0.323918 0.657571 Co\n0.764054 0.316293 0.913965 O\n0.773902 0.147101 0.594335 O\n0.769818 0.985898 0.239865 O\n0.799159 0.833148 0.918486 O\n0.753750 0.657883 0.567473 O\n0.790252 0.514040 0.239370 O\n0.240713 0.001776 0.762461 O\n0.210365 0.815482 0.424454 O\n0.238235 0.690651 0.093981 O\n0.208321 0.511625 0.755855 O\n0.232688 0.350719 0.422606 O\n0.215098 0.174529 0.071134 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 212.30802411466195,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -157.95846188,
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}