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{
"id": "mp-753535",
"created_at": "2022-09-04T14:41:47.506260Z",
"structure_string": "Li20 V4 O12 F8\n1.0\n0.000011 3.920559 0.000669\n-17.847167 -0.000375 -4.965528\n-2.191661 0.001041 5.656211\nLi V O F\n20 4 12 8\ndirect\n0.998244 0.658982 0.505983 Li\n0.498500 0.909100 0.756065 Li\n0.998494 0.159007 0.006264 Li\n0.498763 0.409151 0.257202 Li\n0.997916 0.654503 0.999928 Li\n0.498161 0.904503 0.249069 Li\n0.998134 0.154515 0.499645 Li\n0.498239 0.404517 0.749889 Li\n0.498203 0.608059 0.293724 Li\n0.998494 0.858134 0.543287 Li\n0.498483 0.108117 0.793560 Li\n0.998709 0.358195 0.043918 Li\n0.497855 0.592289 0.717814 Li\n0.998057 0.842258 0.968187 Li\n0.498031 0.092244 0.218739 Li\n0.998246 0.342278 0.469200 Li\n0.999498 0.517634 0.057143 Li\n0.499347 0.767280 0.307289 Li\n0.999486 0.017710 0.556915 Li\n0.499578 0.267697 0.807418 Li\n0.997897 0.500365 0.492627 V\n0.498041 0.750577 0.742901 V\n0.997979 0.000586 0.992814 V\n0.498034 0.250373 0.243298 V\n0.498186 0.682230 0.503653 O\n0.998428 0.932504 0.754010 O\n0.498422 0.182431 0.004784 O\n0.998688 0.432377 0.254876 O\n0.497955 0.500534 0.567591 O\n0.997933 0.750611 0.817285 O\n0.497966 0.000706 0.068114 O\n0.998046 0.250608 0.319279 O\n0.998105 0.585742 0.275290 O\n0.498349 0.835791 0.526727 O\n0.998345 0.085915 0.776269 O\n0.498542 0.335809 0.026558 O\n0.497816 0.653964 0.979932 F\n0.998015 0.903506 0.230792 F\n0.498012 0.153131 0.480970 F\n0.998073 0.403466 0.731435 F\n0.997813 0.575636 0.777320 F\n0.498006 0.826091 0.027740 F\n0.997977 0.075901 0.277239 F\n0.498155 0.325925 0.527823 F\n",
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"volume": 438.4364778339599,
"volume_molar": 6.0007413268971055,
"formula_full": "Li20 V4 O12 F8",
"formula_reduced": "Li5VO3F2",
"formula_anonymous": "AB2C3D5",
"energy": -260.61359688,
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"updated_at": "2021-11-28T01:35:43.192000Z",
"spacegroup": 8
},
{
"id": "mp-1225064",
"created_at": "2022-09-04T14:41:47.506993Z",
"structure_string": "Fe1 Co1 Rh4 S8\n1.0\n0.000000 4.854079 4.854079\n4.854079 0.000000 4.854079\n4.854079 4.854079 0.000000\nFe Co Rh S\n1 1 4 8\ndirect\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Co\n0.625993 0.625993 0.122022 Rh\n0.625993 0.122022 0.625993 Rh\n0.122022 0.625993 0.625993 Rh\n0.625993 0.625993 0.625993 Rh\n0.871878 0.871878 0.384366 S\n0.871878 0.384366 0.871878 S\n0.384366 0.871878 0.871878 S\n0.871878 0.871878 0.871878 S\n0.378478 0.378478 0.864566 S\n0.378478 0.864566 0.378478 S\n0.864566 0.378478 0.378478 S\n0.378478 0.378478 0.378478 S\n",
"nsites": 14,
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"elements": [
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"Rh",
"S"
],
"chemical_system": "Co-Fe-Rh-S",
"density": 5.683502781156016,
"density_atomic": 0.061203677697599185,
"volume": 228.7444239735478,
"volume_molar": 9.83950799452731,
"formula_full": "Fe1 Co1 Rh4 S8",
"formula_reduced": "FeCo(RhS2)4",
"formula_anonymous": "ABC4D8",
"energy": -88.10032779,
"energy_per_atom": -6.292880556428571,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.818000Z",
"spacegroup": 216
},
{
"id": "mp-1234949",
"created_at": "2022-09-04T14:41:47.514435Z",
"structure_string": "Ba4 Mg1 Tl8 O16\n1.0\n11.171326 0.279408 0.000000\n0.324327 12.209527 0.000000\n0.000000 0.000000 3.557689\nBa Mg Tl O\n4 1 8 16\ndirect\n0.244705 0.347772 0.750000 Ba\n0.264952 0.879109 0.250000 Ba\n0.745673 0.137674 0.750000 Ba\n0.753153 0.663297 0.250000 Ba\n0.209541 0.630746 0.250000 Mg\n0.025172 0.587492 0.750000 Tl\n0.071968 0.113537 0.750000 Tl\n0.462980 0.613601 0.250000 Tl\n0.422058 0.115374 0.250000 Tl\n0.583443 0.898752 0.750000 Tl\n0.565788 0.384276 0.750000 Tl\n0.939377 0.890851 0.250000 Tl\n0.891131 0.371786 0.250000 Tl\n0.035530 0.709007 0.250000 O\n0.088289 0.929865 0.750000 O\n0.131436 0.489088 0.250000 O\n0.209050 0.163760 0.250000 O\n0.274433 0.676058 0.750000 O\n0.390309 0.987735 0.750000 O\n0.420855 0.436248 0.250000 O\n0.466029 0.224563 0.750000 O\n0.536154 0.783950 0.250000 O\n0.593778 0.567478 0.750000 O\n0.615691 0.022571 0.250000 O\n0.695041 0.317388 0.250000 O\n0.810677 0.835688 0.750000 O\n0.854772 0.513199 0.750000 O\n0.922206 0.074965 0.250000 O\n0.982059 0.285210 0.750000 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
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"Mg",
"Tl",
"O"
],
"chemical_system": "Ba-Mg-O-Tl",
"density": 8.439659566080174,
"density_atomic": 0.059801914189008175,
"volume": 484.93431010157053,
"volume_molar": 10.070147154431544,
"formula_full": "Ba4 Mg1 Tl8 O16",
"formula_reduced": "Ba4MgTl8O16",
"formula_anonymous": "AB4C8D16",
"energy": -155.39982046999998,
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"spacegroup": 6
},
{
"id": "mp-1034856",
"created_at": "2022-09-04T14:41:47.518142Z",
"structure_string": "La1 Mg14 B1 O16\n1.0\n8.767823 0.000000 0.000000\n0.000000 8.767823 -0.000000\n0.000000 0.000000 4.380978\nLa Mg B O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.270524 0.500000 Mg\n-0.000000 0.729476 0.500000 Mg\n0.500000 0.257390 0.500000 Mg\n0.500000 0.742610 0.500000 Mg\n0.270524 0.000000 0.500000 Mg\n0.257390 0.500000 0.500000 Mg\n0.729476 -0.000000 0.500000 Mg\n0.742610 0.500000 0.500000 Mg\n0.265104 0.265104 0.000000 Mg\n0.265104 0.734896 0.000000 Mg\n0.734896 0.265104 -0.000000 Mg\n0.734896 0.734896 -0.000000 Mg\n0.500000 0.500000 0.000000 B\n0.267514 0.000000 0.000000 O\n0.235432 0.500000 0.000000 O\n0.732486 0.000000 0.000000 O\n0.764568 0.500000 -0.000000 O\n0.250004 0.250004 0.500000 O\n0.250004 0.749996 0.500000 O\n0.749996 0.250004 0.500000 O\n0.749996 0.749996 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.267514 0.000000 O\n0.000000 0.732486 -0.000000 O\n0.500000 0.235432 0.000000 O\n0.500000 0.764568 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"La",
"Mg",
"B",
"O"
],
"chemical_system": "B-La-Mg-O",
"density": 3.678068719276066,
"density_atomic": 0.09501569692406323,
"volume": 336.7864577741768,
"volume_molar": 6.3380482961809035,
"formula_full": "La1 Mg14 B1 O16",
"formula_reduced": "LaMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -201.06867919,
"energy_per_atom": -6.2833962246875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:24.441000Z",
"spacegroup": 123
},
{
"id": "mp-1294897",
"created_at": "2022-09-04T14:41:47.518359Z",
"structure_string": "K4 Mn4 I4 O24\n1.0\n-2.548944 -4.447238 0.003560\n-2.554901 4.450673 0.007560\n0.053234 -0.010949 -24.444095\nK Mn I O\n4 4 4 24\ndirect\n0.666723 0.333243 0.124995 K\n0.667200 0.334697 0.375149 K\n0.665366 0.332124 0.624939 K\n0.666941 0.333259 0.874899 K\n0.324187 0.671301 0.500046 Mn\n0.333524 0.666174 0.749987 Mn\n0.333033 0.666894 0.999964 Mn\n0.332899 0.666925 0.250012 Mn\n0.000400 0.999845 0.999984 I\n0.000444 0.999859 0.250017 I\n0.999552 0.000174 0.500013 I\n0.000528 0.999750 0.749987 I\n0.044571 0.327299 0.205836 O\n0.072273 0.342210 0.455158 O\n0.046435 0.328934 0.705933 O\n0.044415 0.327332 0.955794 O\n0.283487 0.954232 0.205895 O\n0.278998 0.945201 0.455388 O\n0.282166 0.950778 0.705899 O\n0.283430 0.954287 0.955865 O\n0.285090 0.330792 0.044115 O\n0.285318 0.330813 0.294159 O\n0.268754 0.325734 0.545625 O\n0.284319 0.334433 0.794187 O\n0.669520 0.714853 0.205861 O\n0.672945 0.731118 0.454506 O\n0.665854 0.715857 0.705758 O\n0.669366 0.714796 0.955830 O\n0.672218 0.955616 0.044159 O\n0.672339 0.955795 0.294181 O\n0.659719 0.929564 0.544683 O\n0.670648 0.953072 0.794105 O\n0.045368 0.717071 0.044108 O\n0.045389 0.716928 0.294129 O\n0.057373 0.720697 0.544757 O\n0.049207 0.718346 0.794078 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"I",
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],
"chemical_system": "I-K-Mn-O",
"density": 3.79275830471111,
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"volume": 555.04367521989,
"volume_molar": 9.284864278116393,
"formula_full": "K4 Mn4 I4 O24",
"formula_reduced": "KMnIO6",
"formula_anonymous": "ABCD6",
"energy": -218.2794296,
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"updated_at": "2021-11-28T01:35:41.076000Z",
"spacegroup": 5
},
{
"id": "mp-560898",
"created_at": "2022-09-04T14:41:47.520316Z",
"structure_string": "Na2 Pr2 Se4 O16\n1.0\n-6.713817 0.000000 0.000000\n-0.027710 -7.242872 0.000000\n0.904519 1.189102 7.327088\nNa Pr Se O\n2 2 4 16\ndirect\n0.067822 0.689695 0.275735 Na\n0.932178 0.310305 0.724265 Na\n0.643741 0.806426 0.801997 Pr\n0.356259 0.193574 0.198003 Pr\n0.133215 0.814403 0.784523 Se\n0.431624 0.285125 0.711392 Se\n0.568376 0.714875 0.288608 Se\n0.866785 0.185597 0.215477 Se\n0.431704 0.906874 0.317107 O\n0.744933 0.259986 0.393407 O\n0.965517 0.983337 0.761573 O\n0.405150 0.534500 0.240860 O\n0.676529 0.111657 0.049136 O\n0.034483 0.016663 0.238427 O\n0.008424 0.351494 0.156188 O\n0.594850 0.465500 0.759140 O\n0.323471 0.888343 0.950864 O\n0.991576 0.648506 0.843812 O\n0.568296 0.093126 0.682893 O\n0.288071 0.287640 0.879744 O\n0.278504 0.294883 0.519356 O\n0.255067 0.740014 0.606593 O\n0.711929 0.712360 0.120256 O\n0.721496 0.705117 0.480644 O\n",
"nsites": 24,
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.84131873,
"band_gap": 2.2558,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.856000Z",
"spacegroup": 4
}
]
}