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{
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"structure_string": "Ho6 B6 O18\n1.0\n3.287699 -5.701414 0.000000\n3.287699 5.701414 0.000000\n0.000000 0.000000 8.844182\nHo B O\n6 6 18\ndirect\n0.828832 0.171168 0.000000 Ho\n0.828832 0.171168 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.171168 0.828832 0.500000 Ho\n0.171168 0.828832 0.000000 Ho\n0.833798 0.593164 0.250000 B\n0.406836 0.166202 0.750000 B\n0.924250 0.924250 0.750000 B\n0.075750 0.075750 0.250000 B\n0.593164 0.833798 0.250000 B\n0.166202 0.406836 0.750000 B\n0.833897 0.051905 0.250000 O\n0.948095 0.166103 0.750000 O\n0.833181 0.483523 0.392802 O\n0.833181 0.483523 0.107198 O\n0.516477 0.166819 0.892802 O\n0.516477 0.166819 0.607198 O\n0.816045 0.816045 0.605645 O\n0.383368 0.383368 0.750000 O\n0.816045 0.816045 0.894355 O\n0.183955 0.183955 0.105645 O\n0.183955 0.183955 0.394355 O\n0.616632 0.616632 0.250000 O\n0.483523 0.833181 0.107198 O\n0.166819 0.516477 0.607198 O\n0.483523 0.833181 0.392802 O\n0.166819 0.516477 0.892802 O\n0.051905 0.833897 0.250000 O\n0.166103 0.948095 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:43:12.922622Z",
"structure_string": "K12 Ge4 Te12\n1.0\n6.958164 8.092713 0.000000\n-6.958164 8.092713 0.000000\n0.000000 0.953530 9.791776\nK Ge Te\n12 4 12\ndirect\n0.224812 0.248062 0.774978 K\n0.751938 0.775188 0.725022 K\n0.775188 0.751938 0.225022 K\n0.248062 0.224812 0.274978 K\n0.810118 0.367857 0.865492 K\n0.632143 0.189882 0.634508 K\n0.189883 0.632143 0.134508 K\n0.367857 0.810118 0.365492 K\n0.403094 0.596906 0.750000 K\n0.596906 0.403094 0.250000 K\n0.094088 0.905912 0.750000 K\n0.905912 0.094088 0.250000 K\n0.568394 0.075520 0.040616 Ge\n0.924480 0.431606 0.459384 Ge\n0.431606 0.924480 0.959384 Ge\n0.075520 0.568394 0.540616 Ge\n0.568299 0.053340 0.309032 Te\n0.946660 0.431701 0.190968 Te\n0.431701 0.946660 0.690968 Te\n0.053340 0.568299 0.809032 Te\n0.477019 0.309797 0.961836 Te\n0.690203 0.522981 0.538164 Te\n0.522981 0.690203 0.038164 Te\n0.309797 0.477019 0.461836 Te\n0.800815 0.021738 0.937411 Te\n0.978262 0.199185 0.562589 Te\n0.199185 0.978262 0.062589 Te\n0.021738 0.800815 0.437411 Te\n",
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"formula_full": "K12 Ge4 Te12",
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{
"id": "mp-1096170",
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"structure_string": "Ta1 Si1 Ru2\n1.0\n-4.470655 5.320188 7.522882\n4.470655 -5.320188 7.522882\n4.470655 5.320188 -7.522882\nTa Si Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Si\n0.000000 0.253084 0.253084 Ru\n0.000000 0.746916 0.746916 Ru\n",
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{
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"structure_string": "Ce1 Tl1\n1.0\n3.511539 0.000000 0.000000\n0.000000 3.511539 0.000000\n0.000000 0.000000 4.660654\nCe Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Tl\n",
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{
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"structure_string": "Mn3 Zn1 N1\n1.0\n3.790356 0.000000 0.000000\n0.000000 3.790356 0.000000\n0.000000 0.000000 3.790356\nMn Zn N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 N\n",
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{
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{
"id": "mp-684845",
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"structure_string": "Sr1 La9 Mg2 Ga6 Fe2 O28\n1.0\n5.584442 0.000000 0.000000\n-2.765641 4.873122 0.000000\n-2.503713 -1.771096 22.855157\nSr La Mg Ga Fe O\n1 9 2 6 2 28\ndirect\n0.091945 0.545595 0.157742 Sr\n0.659636 0.838122 0.044991 La\n0.922992 0.953361 0.355613 La\n0.513269 0.240271 0.254314 La\n0.701351 0.349316 0.548766 La\n0.321610 0.663360 0.448919 La\n0.505998 0.754149 0.749488 La\n0.106096 0.052182 0.649936 La\n0.304552 0.151089 0.948042 La\n0.896173 0.448255 0.844217 La\n0.184665 0.585643 0.304596 Mg\n0.018898 0.515221 0.991677 Mg\n0.004960 0.000669 0.502161 Ga\n0.615238 0.304516 0.400445 Ga\n0.802470 0.404872 0.697950 Ga\n0.404868 0.703029 0.600053 Ga\n0.596619 0.803876 0.899558 Ga\n0.205153 0.104563 0.798878 Ga\n0.344844 0.166563 0.104638 Fe\n0.797404 0.894941 0.201573 Fe\n0.533044 0.484045 0.170936 O\n0.266499 0.394152 0.046273 O\n0.474626 0.931011 0.357006 O\n0.534401 0.001035 0.151256 O\n0.085996 0.822692 0.250709 O\n0.263036 0.903290 0.035285 O\n0.345733 0.133252 0.459247 O\n0.993272 0.960690 0.127577 O\n0.212988 0.308963 0.563450 O\n0.338001 0.370487 0.351170 O\n0.892352 0.240754 0.454168 O\n0.965008 0.257902 0.245254 O\n0.159722 0.575932 0.662911 O\n0.867904 0.488717 0.345786 O\n0.988232 0.717332 0.760753 O\n0.128450 0.774434 0.551043 O\n0.676107 0.629982 0.649964 O\n0.785946 0.690630 0.441816 O\n0.953544 0.980705 0.864049 O\n0.648952 0.836440 0.537725 O\n0.741123 0.120098 0.964304 O\n0.936196 0.190406 0.750526 O\n0.470777 0.016382 0.844653 O\n0.616976 0.098798 0.635363 O\n0.448985 0.226933 0.734262 O\n0.721979 0.607350 0.958923 O\n0.434369 0.491995 0.834771 O\n0.234641 0.624797 0.926660 O\n",
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{
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n6.407882 0.000000 0.000000\n0.000000 5.853296 0.000000\n0.000000 4.931855 10.277439\nLi Si Bi O\n4 4 4 16\ndirect\n0.367673 0.582090 0.563271 Li\n0.867673 0.417910 0.936729 Li\n0.132327 0.582090 0.063271 Li\n0.632327 0.417910 0.436729 Li\n0.699361 0.808366 0.632650 Si\n0.800639 0.808366 0.132650 Si\n0.199361 0.191634 0.867350 Si\n0.300639 0.191634 0.367350 Si\n0.665256 0.967529 0.858311 Bi\n0.834744 0.967529 0.358311 Bi\n0.165256 0.032471 0.641689 Bi\n0.334744 0.032471 0.141689 Bi\n0.297080 0.908812 0.970903 O\n0.202920 0.908812 0.470903 O\n0.852894 0.710979 0.760245 O\n0.469751 0.826934 0.691713 O\n0.686601 0.652090 0.540761 O\n0.647106 0.710979 0.260245 O\n0.030249 0.826934 0.191713 O\n0.186601 0.347910 0.959239 O\n0.813399 0.652090 0.040761 O\n0.969751 0.173066 0.808287 O\n0.352894 0.289021 0.739755 O\n0.313399 0.347910 0.459239 O\n0.530249 0.173066 0.308287 O\n0.147106 0.289021 0.239755 O\n0.797080 0.091188 0.529097 O\n0.702920 0.091188 0.029097 O\n",
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{
"id": "mp-1293130",
"created_at": "2022-09-04T14:43:13.513044Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n-0.000247 -3.402527 4.812031\n6.102725 0.068275 0.047889\n0.108552 7.296159 5.159164\nLi Mn Sb O\n4 6 2 16\ndirect\n0.996380 0.263075 0.134835 Li\n0.503574 0.762972 0.634832 Li\n0.003658 0.736906 0.865177 Li\n0.496382 0.237004 0.365196 Li\n0.500038 0.999988 0.000024 Mn\n0.754104 0.748489 0.247509 Mn\n0.246048 0.251539 0.752344 Mn\n0.999687 0.499900 0.499921 Mn\n0.254031 0.751774 0.252382 Mn\n0.745990 0.248260 0.747590 Mn\n0.000047 0.999942 0.500053 Sb\n0.500035 0.500038 0.000031 Sb\n0.004925 0.540721 0.272886 O\n0.495127 0.040421 0.772891 O\n0.995074 0.459265 0.727059 O\n0.504938 0.959556 0.227115 O\n0.242450 0.776309 0.497737 O\n0.717789 0.242904 0.002436 O\n0.782127 0.742931 0.502483 O\n0.257600 0.276288 0.997824 O\n0.999804 0.976163 0.269115 O\n0.500110 0.476109 0.769070 O\n0.000234 0.023884 0.730925 O\n0.499962 0.523959 0.230965 O\n0.217717 0.257145 0.497497 O\n0.742436 0.723767 0.002219 O\n0.757475 0.223627 0.502283 O\n0.282255 0.757065 0.997602 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.428114693348505,
"density_atomic": 0.08713573501078747,
"volume": 321.33773814536113,
"volume_molar": 6.9112181807549495,
"formula_full": "Li4 Mn6 Sb2 O16",
"formula_reduced": "Li2Mn3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -208.80238824,
"energy_per_atom": -7.457228151428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.80238824,
"band_gap": 1.1814999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.076000Z",
"spacegroup": 14
},
{
"id": "mp-1026735",
"created_at": "2022-09-04T14:43:12.887468Z",
"structure_string": "Ce1 Mg14 Sb1\n1.0\n6.421629 0.000000 0.000000\n-3.210815 5.561293 -0.000000\n0.000000 0.000000 10.552706\nCe Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ce\n0.179204 0.839602 0.125000 Mg\n0.159992 0.829995 0.625000 Mg\n0.660398 0.320796 0.125000 Mg\n0.670005 0.340008 0.625000 Mg\n0.660398 0.839602 0.125000 Mg\n0.670005 0.829995 0.625000 Mg\n0.332955 0.167045 0.378890 Mg\n0.332955 0.167045 0.871110 Mg\n0.332955 0.665911 0.378890 Mg\n0.332955 0.665911 0.871110 Mg\n0.834089 0.167045 0.378890 Mg\n0.834089 0.167045 0.871110 Mg\n0.833333 0.666667 0.361469 Mg\n0.833333 0.666667 0.888531 Mg\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Sb"
],
"chemical_system": "Ce-Mg-Sb",
"density": 2.6531760994961955,
"density_atomic": 0.042455616910863324,
"volume": 376.8641504748928,
"volume_molar": 14.184556009735157,
"formula_full": "Ce1 Mg14 Sb1",
"formula_reduced": "CeMg14Sb",
"formula_anonymous": "ABC14",
"energy": -32.52810605,
"energy_per_atom": -2.033006628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33610605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6027906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.379000Z",
"spacegroup": 187
}
]
}