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{
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"results": [
{
"id": "mp-770904",
"created_at": "2022-09-04T14:39:19.848305Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n-5.077146 6.351965 0.217581\n-0.054074 -3.985751 7.216742\n5.255732 6.409242 0.161382\nLi Mn B O\n12 4 8 24\ndirect\n0.823319 0.893497 0.003541 Li\n0.323324 0.893527 0.503528 Li\n0.676670 0.106464 0.496471 Li\n0.176685 0.106557 0.996483 Li\n0.007067 0.243971 0.309715 Li\n0.507087 0.243956 0.809737 Li\n0.492925 0.756044 0.190287 Li\n0.992937 0.756050 0.690281 Li\n0.472993 0.553024 0.853818 Li\n0.973016 0.553054 0.353766 Li\n0.026981 0.446968 0.646208 Li\n0.527001 0.446970 0.146212 Li\n0.860624 0.227462 0.947715 Mn\n0.639472 0.772472 0.552446 Mn\n0.360622 0.227608 0.447675 Mn\n0.139347 0.772250 0.052100 Mn\n0.282989 0.558972 0.446974 B\n0.782975 0.558909 0.947009 B\n0.217011 0.441082 0.053004 B\n0.717019 0.441005 0.552994 B\n0.428287 0.877753 0.786043 B\n0.928284 0.877750 0.286068 B\n0.071675 0.122340 0.713946 B\n0.571714 0.122247 0.213919 B\n0.551618 0.367384 0.629975 O\n0.051614 0.367401 0.129983 O\n0.948369 0.632603 0.870028 O\n0.448391 0.632603 0.370036 O\n0.481061 0.724536 0.746143 O\n0.981144 0.724552 0.246085 O\n0.018835 0.275610 0.753931 O\n0.518867 0.275478 0.253918 O\n0.519053 0.983116 0.675164 O\n0.019012 0.983165 0.175234 O\n0.980995 0.016896 0.824781 O\n0.480971 0.016877 0.324800 O\n0.222380 0.377328 0.451160 O\n0.722429 0.377237 0.951181 O\n0.277588 0.622718 0.048852 O\n0.777652 0.622640 0.548840 O\n0.166712 0.658688 0.519338 O\n0.666724 0.658648 0.019354 O\n0.333291 0.341335 0.980640 O\n0.833290 0.341274 0.480630 O\n0.198751 0.078975 0.585979 O\n0.698857 0.078913 0.085931 O\n0.301224 0.921095 0.914027 O\n0.801148 0.920994 0.414052 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"B",
"O"
],
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"density": 2.6562144893812882,
"density_atomic": 0.09926244777049735,
"volume": 483.5665559142749,
"volume_molar": 6.066887221967029,
"formula_full": "Li12 Mn4 B8 O24",
"formula_reduced": "Li3Mn(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -352.73049588000003,
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"updated_at": "2021-11-28T01:34:41.861000Z",
"spacegroup": 2
},
{
"id": "mp-1110851",
"created_at": "2022-09-04T14:39:27.788563Z",
"structure_string": "K2 Ag1 Bi1 F6\n1.0\n6.620623 -0.000000 -0.000000\n3.310312 5.733627 -0.000000\n3.310312 1.911209 5.405716\nK Ag Bi F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.241489 0.758511 0.241489 F\n0.758511 0.758511 0.241489 F\n0.758511 0.241489 0.758511 F\n0.758511 0.241489 0.241489 F\n0.241489 0.758511 0.758511 F\n0.241489 0.241489 0.758511 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Bi",
"F"
],
"chemical_system": "Ag-Bi-F-K",
"density": 4.1192272296372,
"density_atomic": 0.04873247622014873,
"volume": 205.2019674687789,
"volume_molar": 12.357551323259273,
"formula_full": "K2 Ag1 Bi1 F6",
"formula_reduced": "K2AgBiF6",
"formula_anonymous": "ABC2D6",
"energy": -45.54583531,
"energy_per_atom": -4.5545835310000005,
"energy_above_hull": null,
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"energy_uncorrected": -42.77383531,
"band_gap": 2.3982,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.382000Z",
"spacegroup": 225
},
{
"id": "mp-33432",
"created_at": "2022-09-04T14:40:39.919714Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n-3.005697 3.013611 4.259816\n3.005697 -3.013611 4.259816\n3.005697 3.013611 -4.259816\nMg Fe O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.117144 0.367144 0.750000 Fe\n0.882856 0.632856 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.746603 0.761318 0.514715 O\n0.746603 0.231888 0.985285 O\n0.271010 0.761003 0.510007 O\n0.253397 0.238682 0.485285 O\n0.249005 0.238997 0.010007 O\n0.253397 0.768112 0.014715 O\n0.750995 0.761003 0.989993 O\n0.728990 0.238997 0.489993 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.303380995015868,
"density_atomic": 0.0907078375569656,
"volume": 154.34167958427886,
"volume_molar": 6.6390522827953244,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.17396785,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:05.294000Z",
"spacegroup": 74
},
{
"id": "mp-1234072",
"created_at": "2022-09-04T14:41:51.665009Z",
"structure_string": "Ca1 Te4 H4 O6 F8\n1.0\n5.577020 0.231777 0.083415\n3.055034 5.946081 0.111571\n2.969634 0.285172 11.436239\nCa Te H O F\n1 4 4 6 8\ndirect\n0.358619 0.659834 0.225602 Ca\n0.799692 0.239928 0.859658 Te\n0.948501 0.761418 0.061570 Te\n0.465304 0.733769 0.600670 Te\n0.832790 0.233142 0.425045 Te\n0.202460 0.243573 0.712853 H\n0.850692 0.860441 0.390238 H\n0.692804 0.754658 0.750801 H\n0.097184 0.225942 0.220410 H\n0.762381 0.563000 0.473416 O\n0.955164 0.045815 0.994690 O\n0.644540 0.639524 0.734581 O\n0.932177 0.353978 0.265872 O\n0.116981 0.141229 0.724018 O\n0.949906 0.938271 0.337066 O\n0.433210 0.423543 0.379331 F\n0.428379 0.443593 0.654613 F\n0.496858 0.920534 0.139687 F\n0.789596 0.964793 0.812051 F\n0.245633 0.083480 0.421255 F\n0.645649 0.940498 0.567958 F\n0.409054 0.546003 0.042730 F\n0.988427 0.397617 0.896358 F\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ca",
"Te",
"H",
"O",
"F"
],
"chemical_system": "Ca-F-H-O-Te",
"density": 3.605022305622558,
"density_atomic": 0.06222218148868559,
"volume": 369.6430991282794,
"volume_molar": 9.678446843100573,
"formula_full": "Ca1 Te4 H4 O6 F8",
"formula_reduced": "CaTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -118.40986508999998,
"energy_per_atom": -5.148255003913043,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:28.634000Z",
"spacegroup": 1
},
{
"id": "mp-1097501",
"created_at": "2022-09-04T14:39:13.697313Z",
"structure_string": "Na1 Cd2 Ag1\n1.0\n-5.851366 6.356006 8.977754\n5.851366 -6.356006 8.977754\n5.851366 6.356006 -8.977754\nNa Cd Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.261983 0.261983 Cd\n0.000000 0.738017 0.738017 Cd\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
"Na",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Na",
"density": 0.4422208861550998,
"density_atomic": 0.0029949580008671126,
"volume": 1335.5779943631608,
"volume_molar": 201.07596695033604,
"formula_full": "Na1 Cd2 Ag1",
"formula_reduced": "NaCd2Ag",
"formula_anonymous": "ABC2",
"energy": -3.3574504,
"energy_per_atom": -0.8393626,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:31.156000Z",
"spacegroup": 71
},
{
"id": "mp-19185",
"created_at": "2022-09-04T14:39:08.758622Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.693329 0.000006 0.000001\n0.000007 5.755211 0.000000\n0.000001 0.000000 8.818009\nMn B O\n6 4 12\ndirect\n0.000001 0.000000 0.000025 Mn\n0.499998 0.999996 0.687830 Mn\n0.000000 0.500001 0.188079 Mn\n0.500001 0.500000 0.499982 Mn\n0.000000 0.500001 0.812129 Mn\n0.500000 0.000000 0.311904 Mn\n0.038319 0.243141 0.500023 B\n0.461686 0.743139 0.999984 B\n0.961681 0.756859 0.500022 B\n0.538314 0.256861 0.999984 B\n0.253202 0.318106 0.000022 O\n0.753209 0.181899 0.499981 O\n0.246790 0.818101 0.499980 O\n0.746799 0.681894 0.000022 O\n0.311534 0.787812 0.134559 O\n0.811530 0.712191 0.365455 O\n0.311632 0.787701 0.865445 O\n0.688368 0.212299 0.865446 O\n0.811635 0.712292 0.634557 O\n0.188366 0.287708 0.634557 O\n0.688466 0.212188 0.134559 O\n0.188470 0.287809 0.365455 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O",
"density": 3.9380482219160173,
"density_atomic": 0.09236552294609292,
"volume": 238.18411132517284,
"volume_molar": 6.519901114525913,
"formula_full": "Mn6 B4 O12",
"formula_reduced": "Mn3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -194.66110063,
"energy_per_atom": -8.848231846818182,
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"updated_at": "2021-11-28T01:34:26.516000Z",
"spacegroup": 58
},
{
"id": "mp-1277859",
"created_at": "2022-09-04T14:39:14.214640Z",
"structure_string": "Li2 Mn6 O8\n1.0\n-3.494330 2.550654 -3.149833\n3.695727 5.085115 0.164900\n3.504918 -2.536181 -3.149904\nLi Mn O\n2 6 8\ndirect\n0.493023 0.239654 0.993022 Li\n0.492816 0.739499 0.992822 Li\n0.000182 0.757910 0.500236 Mn\n0.998341 0.496896 0.999629 Mn\n0.499635 0.496889 0.498356 Mn\n0.000255 0.257855 0.500323 Mn\n0.998190 0.996884 0.999458 Mn\n0.499606 0.996935 0.498165 Mn\n0.766106 0.045092 0.266083 O\n0.766094 0.545059 0.266090 O\n0.242455 0.464908 0.742449 O\n0.242411 0.964897 0.742394 O\n0.768566 0.249344 0.731977 O\n0.768560 0.749396 0.731858 O\n0.231901 0.249387 0.268581 O\n0.231860 0.749396 0.268558 O\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
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"formula_full": "Li2 Mn6 O8",
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"energy": -131.07089624,
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"spacegroup": 8
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{
"id": "mp-738409",
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"structure_string": "H32\n1.0\n8.471722 0.000000 0.000000\n0.000000 6.789841 0.000000\n0.000000 1.472357 7.432491\nH\n32\ndirect\n0.267084 0.006888 0.170362 H\n0.767084 0.993112 0.829638 H\n0.757931 0.526384 0.147318 H\n0.257931 0.473616 0.852682 H\n0.183112 0.980330 0.154671 H\n0.683112 0.019670 0.845329 H\n0.673022 0.541516 0.120954 H\n0.173022 0.458484 0.879046 H\n0.000835 0.555198 0.096914 H\n0.500835 0.444802 0.903086 H\n0.518924 0.947385 0.102668 H\n0.018924 0.052615 0.897332 H\n0.049089 0.490144 0.168439 H\n0.549089 0.509856 0.831561 H\n0.552509 0.031971 0.141228 H\n0.052509 0.968029 0.858772 H\n0.853613 0.840318 0.131653 H\n0.353613 0.159682 0.868347 H\n0.339082 0.696307 0.144101 H\n0.839082 0.303693 0.855899 H\n0.835230 0.901986 0.201003 H\n0.335230 0.098014 0.798997 H\n0.346917 0.587174 0.185508 H\n0.846917 0.412826 0.814492 H\n0.070400 0.680604 0.611587 H\n0.570400 0.319396 0.388413 H\n0.566066 0.836499 0.585716 H\n0.066066 0.163501 0.414284 H\n0.984721 0.651698 0.611857 H\n0.484721 0.348302 0.388143 H\n0.485466 0.864041 0.614794 H\n0.985466 0.135959 0.385206 H\n",
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"formula_full": "H32",
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"updated_at": "2021-11-28T01:35:05.397000Z",
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{
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{
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}