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{
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"structure_string": "Li5 Cu6 P8 O28\n1.0\n6.264917 0.000000 0.000000\n-0.405772 8.364134 0.000000\n-0.174768 -2.562303 9.909044\nLi Cu P O\n5 6 8 28\ndirect\n0.014271 0.159699 0.610040 Li\n0.099743 0.611558 0.126386 Li\n0.500000 0.500000 0.500000 Li\n0.900257 0.388442 0.873614 Li\n0.985729 0.840301 0.389960 Li\n0.000000 0.500000 0.500000 Cu\n0.307764 0.887923 0.648474 Cu\n0.353548 0.883388 0.056277 Cu\n0.500000 0.500000 0.000000 Cu\n0.646452 0.116612 0.943723 Cu\n0.692236 0.112077 0.351526 Cu\n0.155074 0.209370 0.021512 P\n0.186885 0.185390 0.313682 P\n0.266417 0.531194 0.737598 P\n0.469129 0.762181 0.318443 P\n0.530871 0.237819 0.681557 P\n0.733583 0.468806 0.262402 P\n0.813115 0.814610 0.686318 P\n0.844926 0.790630 0.978488 P\n0.044322 0.836732 0.070013 O\n0.014569 0.083496 0.367789 O\n0.066718 0.418737 0.726168 O\n0.083831 0.204197 0.170787 O\n0.224182 0.389249 0.024692 O\n0.224260 0.359074 0.408427 O\n0.249984 0.644979 0.637991 O\n0.292971 0.806553 0.417237 O\n0.345321 0.621921 0.879841 O\n0.325694 0.126424 0.653149 O\n0.331699 0.084285 0.978402 O\n0.390017 0.721897 0.168745 O\n0.394501 0.098215 0.277891 O\n0.459236 0.417959 0.666488 O\n0.540764 0.582041 0.333512 O\n0.605499 0.901785 0.722109 O\n0.609983 0.278103 0.831255 O\n0.668301 0.915715 0.021598 O\n0.674306 0.873576 0.346851 O\n0.654679 0.378079 0.120159 O\n0.707029 0.193447 0.582763 O\n0.750016 0.355021 0.362009 O\n0.775740 0.640926 0.591573 O\n0.775818 0.610751 0.975308 O\n0.916169 0.795803 0.829213 O\n0.933282 0.581263 0.273832 O\n0.985431 0.916504 0.632211 O\n0.955678 0.163268 0.929987 O\n",
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{
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"structure_string": "Mg2 Al2\n1.0\n3.132483 0.000000 0.000000\n0.000000 4.785532 0.000000\n0.000000 0.000000 5.156960\nMg Al\n2 2\ndirect\n0.500000 0.250000 0.320685 Mg\n0.500000 0.750000 0.679315 Mg\n0.000000 0.750000 0.162922 Al\n0.000000 0.250000 0.837078 Al\n",
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{
"id": "mp-1519478",
"created_at": "2022-09-04T14:47:00.418071Z",
"structure_string": "Na1 Li1 Hf1 W1 O6\n1.0\n-0.000000 -3.996928 -3.996928\n3.996928 -0.000000 -3.996928\n3.996928 -3.996928 0.000000\nNa Li Hf W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.742812 0.257188 0.257188 O\n0.257188 0.742812 0.742812 O\n0.742812 0.257188 0.742812 O\n0.257188 0.742812 0.257188 O\n0.742812 0.742812 0.257188 O\n0.257188 0.257188 0.742812 O\n",
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"formula_full": "Na1 Li1 Hf1 W1 O6",
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},
{
"id": "mp-1190787",
"created_at": "2022-09-04T14:47:00.419905Z",
"structure_string": "Er4 Mn4 B16\n1.0\n3.379304 0.000000 0.000000\n0.000000 5.879814 0.000000\n0.000000 0.000000 11.369139\nEr Mn B\n4 4 16\ndirect\n0.000000 0.626296 0.349580 Er\n0.000000 0.373704 0.650420 Er\n0.000000 0.126296 0.150420 Er\n0.000000 0.873704 0.849580 Er\n0.000000 0.628468 0.084152 Mn\n0.000000 0.371532 0.915848 Mn\n0.000000 0.128468 0.415848 Mn\n0.000000 0.871532 0.584152 Mn\n0.500000 0.782492 0.184309 B\n0.500000 0.217508 0.815691 B\n0.500000 0.282492 0.315691 B\n0.500000 0.717508 0.684309 B\n0.500000 0.862959 0.032300 B\n0.500000 0.137041 0.967700 B\n0.500000 0.362959 0.467700 B\n0.500000 0.637041 0.532300 B\n0.500000 0.887385 0.453620 B\n0.500000 0.112615 0.546380 B\n0.500000 0.387385 0.046380 B\n0.500000 0.612615 0.953620 B\n0.500000 0.975715 0.308799 B\n0.500000 0.024285 0.691201 B\n0.500000 0.475715 0.191201 B\n0.500000 0.524285 0.808799 B\n",
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"volume": 225.901142089122,
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"formula_full": "Er4 Mn4 B16",
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{
"id": "mp-988996",
"created_at": "2022-09-04T14:47:00.428269Z",
"structure_string": "Fe2 Sb2 As2\n1.0\n3.050963 0.000000 0.000000\n0.000000 5.563342 0.000000\n0.000000 0.000000 6.267306\nFe Sb As\n2 2 2\ndirect\n0.000000 0.273379 0.692050 Fe\n0.500000 0.726621 0.192050 Fe\n0.000000 0.070661 0.057408 Sb\n0.500000 0.929339 0.557408 Sb\n0.000000 0.441831 0.342942 As\n0.500000 0.558169 0.842942 As\n",
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{
"id": "mp-754261",
"created_at": "2022-09-04T14:47:00.428619Z",
"structure_string": "La16 Fe4 O32\n1.0\n2.030380 -4.925740 5.353518\n12.013490 4.951690 0.000024\n-2.030361 4.925752 5.353525\nLa Fe O\n16 4 32\ndirect\n0.250031 0.136247 0.249935 La\n0.750038 0.136246 0.749939 La\n0.499934 0.636243 0.000056 La\n0.999935 0.636245 0.500041 La\n0.499957 0.363753 0.000045 La\n0.999956 0.363753 0.500050 La\n0.750062 0.863755 0.749938 La\n0.250057 0.863760 0.249937 La\n0.250072 0.137582 0.749915 La\n0.750065 0.137585 0.249939 La\n0.500030 0.637582 0.499946 La\n0.000034 0.637584 0.999944 La\n0.499932 0.362419 0.500077 La\n0.999927 0.362414 0.000096 La\n0.749945 0.862418 0.250055 La\n0.249936 0.862411 0.750054 La\n0.000041 0.000008 0.499960 Fe\n0.249974 0.499995 0.250034 Fe\n0.500041 0.000009 0.999958 Fe\n0.749970 0.500010 0.750035 Fe\n0.999945 0.187393 0.000095 O\n0.499951 0.187391 0.500084 O\n0.249938 0.687388 0.750061 O\n0.749950 0.687391 0.250062 O\n0.750071 0.312611 0.249943 O\n0.250053 0.312608 0.749931 O\n0.000038 0.812609 0.999940 O\n0.500038 0.812607 0.499950 O\n0.500046 0.174678 0.999951 O\n0.000050 0.174678 0.499952 O\n0.750045 0.674682 0.749961 O\n0.250053 0.674678 0.249962 O\n0.249948 0.325320 0.250047 O\n0.749948 0.325314 0.750045 O\n0.499952 0.825314 0.000051 O\n0.999955 0.825321 0.500050 O\n0.257900 0.000030 0.002757 O\n0.757902 0.000030 0.502754 O\n0.507732 0.500025 0.752769 O\n0.007735 0.500026 0.252775 O\n0.497250 0.000028 0.242093 O\n0.997254 0.000033 0.742096 O\n0.747227 0.500031 0.992273 O\n0.247234 0.500027 0.492272 O\n0.252753 0.499970 0.007895 O\n0.752748 0.499971 0.507892 O\n0.502769 0.999966 0.757710 O\n0.002770 0.999973 0.257719 O\n0.492114 0.499968 0.247252 O\n0.992115 0.499977 0.747248 O\n0.742288 0.999967 0.997228 O\n0.242283 0.999971 0.497228 O\n",
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{
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{
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{
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"structure_string": "Mg6 Mn1 C1\n1.0\n3.072732 -5.158623 0.000000\n3.072732 5.158623 0.000000\n0.000000 0.000000 4.659452\nMg Mn C\n6 1 1\ndirect\n0.663634 0.836239 0.000000 Mg\n0.163761 0.336366 0.000000 Mg\n0.847088 0.667582 0.500000 Mg\n0.332418 0.152912 0.500000 Mg\n0.828418 0.171582 0.500000 Mg\n0.323832 0.676168 0.500000 Mg\n0.666728 0.333272 0.000000 Mn\n0.174125 0.825875 0.000000 C\n",
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{
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{
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"density_atomic": 0.06312184706892088,
"volume": 158.42375444244044,
"volume_molar": 9.540501489800517,
"formula_full": "K1 Ba1 Ce1 W1 O6",
"formula_reduced": "KBaCeWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.55709358,
"energy_per_atom": -8.055709358,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.99709358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.205000Z",
"spacegroup": 216
},
{
"id": "mp-1222241",
"created_at": "2022-09-04T14:47:00.456144Z",
"structure_string": "Mg6 Ti2 B4 O16\n1.0\n3.128602 0.000000 0.000000\n0.000000 9.388496 0.000000\n0.000000 0.000000 9.502219\nMg Ti B O\n6 2 4 16\ndirect\n0.000000 0.897726 0.432255 Mg\n0.000000 0.397726 0.567745 Mg\n0.500000 0.103249 0.063945 Mg\n0.500000 0.603249 0.936055 Mg\n0.000000 0.371034 0.181059 Mg\n0.000000 0.871034 0.818941 Mg\n0.500000 0.608525 0.314628 Ti\n0.500000 0.108525 0.685372 Ti\n0.500000 0.669898 0.620360 B\n0.500000 0.169898 0.379640 B\n0.000000 0.329286 0.881817 B\n0.000000 0.829286 0.118183 B\n0.500000 0.750700 0.493960 O\n0.500000 0.250700 0.506040 O\n0.000000 0.248447 0.003472 O\n0.000000 0.748447 0.996528 O\n0.500000 0.525786 0.610126 O\n0.500000 0.025786 0.389874 O\n0.000000 0.472820 0.885042 O\n0.000000 0.972820 0.114958 O\n0.000000 0.503307 0.369304 O\n0.000000 0.003307 0.630696 O\n0.500000 0.522046 0.144630 O\n0.500000 0.022046 0.855370 O\n0.000000 0.757964 0.252490 O\n0.000000 0.257964 0.747510 O\n0.500000 0.239213 0.250335 O\n0.500000 0.739213 0.749665 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"B",
"O"
],
"chemical_system": "B-Mg-O-Ti",
"density": 3.2174596995824705,
"density_atomic": 0.10031979861660993,
"volume": 279.1074183373016,
"volume_molar": 6.002943429955128,
"formula_full": "Mg6 Ti2 B4 O16",
"formula_reduced": "Mg3Ti(BO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -219.02221324,
"energy_per_atom": -7.822221901428572,
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"total_magnetization": 0.0025443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.420000Z",
"spacegroup": 26
}
]
}