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{
"id": "mp-972199",
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{
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{
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"structure_string": "Li16 Sn4 Se16\n1.0\n6.713876 0.000000 0.000000\n0.000000 8.383536 0.000000\n0.000000 0.000000 15.090763\nLi Sn Se\n16 4 16\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.821500 0.494643 0.676913 Li\n0.678500 0.005357 0.176913 Li\n0.178500 0.994643 0.323087 Li\n0.321500 0.505357 0.823087 Li\n0.178500 0.505357 0.323087 Li\n0.321500 0.994643 0.823087 Li\n0.821500 0.005357 0.676913 Li\n0.678500 0.494643 0.176913 Li\n0.386126 0.750000 0.588165 Li\n0.113874 0.750000 0.088165 Li\n0.613874 0.250000 0.411835 Li\n0.886126 0.250000 0.911835 Li\n0.642793 0.750000 0.407375 Sn\n0.857207 0.750000 0.907375 Sn\n0.357207 0.250000 0.592625 Sn\n0.142793 0.250000 0.092625 Sn\n0.775588 0.750000 0.568434 Se\n0.724412 0.750000 0.068434 Se\n0.224412 0.250000 0.431566 Se\n0.275588 0.250000 0.931566 Se\n0.785596 0.495919 0.339587 Se\n0.714404 0.004081 0.839587 Se\n0.214404 0.995919 0.660413 Se\n0.285596 0.504081 0.160413 Se\n0.214404 0.504081 0.660413 Se\n0.285596 0.995919 0.160413 Se\n0.785596 0.004081 0.339587 Se\n0.714404 0.495919 0.839587 Se\n0.263250 0.750000 0.417859 Se\n0.236750 0.750000 0.917859 Se\n0.736750 0.250000 0.582141 Se\n0.763250 0.250000 0.082141 Se\n",
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{
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"created_at": "2022-09-04T14:39:08.489027Z",
"structure_string": "K2 Sc1 Ag1 Br6\n1.0\n0.000000 5.500174 5.500174\n5.500174 0.000000 5.500174\n5.500174 5.500174 0.000000\nK Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.758476 0.241524 0.241524 Br\n0.241524 0.241524 0.758476 Br\n0.241524 0.758476 0.758476 Br\n0.241524 0.758476 0.241524 Br\n0.758476 0.241524 0.758476 Br\n0.758476 0.758476 0.241524 Br\n",
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{
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"structure_string": "Ag6 As2 Se6\n1.0\n4.535413 -5.731069 0.000000\n4.535413 5.731069 0.000000\n-2.706518 0.000000 6.788953\nAg As Se\n6 2 6\ndirect\n0.019172 0.586320 0.240100 Ag\n0.586320 0.240100 0.019172 Ag\n0.240100 0.019172 0.586320 Ag\n0.740100 0.086320 0.519172 Ag\n0.086320 0.519172 0.740100 Ag\n0.519172 0.740100 0.086320 Ag\n0.496945 0.496945 0.496945 As\n0.996945 0.996945 0.996945 As\n0.223663 0.242343 0.907658 Se\n0.242343 0.907658 0.223663 Se\n0.723663 0.407658 0.742343 Se\n0.407658 0.742343 0.723663 Se\n0.742343 0.723663 0.407658 Se\n0.907658 0.223663 0.242343 Se\n",
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{
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{
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{
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{
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{
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"id": "mp-1265479",
"created_at": "2022-09-04T14:39:05.280379Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.351894 0.043373 0.022577\n-3.139148 5.365526 0.018799\n-0.027209 -0.157667 30.639498\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.343045 0.644552 0.039196 Ba\n0.310288 0.659286 0.708799 Ba\n0.327699 0.652907 0.393785 Ba\n0.673210 0.347880 0.553634 Ba\n0.674084 0.372915 0.877730 Ba\n0.690643 0.322101 0.217528 Ba\n0.388371 0.638157 0.272377 Yb\n0.395007 0.761420 0.922827 Yb\n0.336815 0.672676 0.568551 Yb\n0.688137 0.326244 0.104821 Yb\n0.667750 0.331410 0.445247 Yb\n0.661044 0.334646 0.766581 Yb\n0.138154 0.814056 0.809381 Al\n0.129782 0.802779 0.484879 Al\n0.003562 0.993230 0.067642 Al\n0.185323 0.325597 0.483383 Al\n0.314290 0.200694 0.642135 Al\n0.334944 0.170837 0.317637 Al\n0.339811 0.184123 0.975812 Al\n0.848551 0.668542 0.318077 Al\n0.877880 0.694661 0.642342 Al\n0.854881 0.686010 0.974957 Al\n0.824965 0.135115 0.315739 Al\n0.783924 0.125867 0.645107 Al\n0.829055 0.159532 0.978518 Al\n0.160421 0.797201 0.147459 Si\n0.037977 0.022727 0.231780 Si\n0.986034 0.986284 0.404867 Si\n0.980241 0.002327 0.565745 Si\n0.975536 0.996814 0.731711 Si\n0.991920 0.013038 0.892499 Si\n0.183074 0.347631 0.808545 Si\n0.219125 0.337387 0.147705 Si\n0.632097 0.867801 0.805642 Si\n0.657522 0.865459 0.480375 Si\n0.625478 0.832517 0.140844 Si\n0.053059 0.012402 0.174025 N\n0.252675 0.056113 0.918887 N\n0.284501 0.219964 0.259885 N\n0.237181 0.257239 0.584777 N\n0.550757 0.524894 0.653965 N\n0.521010 0.523332 0.971141 N\n0.528425 0.535090 0.157710 N\n0.495399 0.549898 0.816247 N\n0.516221 0.550629 0.487966 N\n0.741388 0.988105 0.425024 N\n0.729024 0.960648 0.091938 N\n0.723163 0.979338 0.753022 N\n0.462858 0.969746 0.158286 N\n0.462634 0.977472 0.493746 N\n0.463290 0.997844 0.820960 N\n0.025151 0.776028 0.918790 N\n0.823043 0.753952 0.259564 N\n0.040255 0.781633 0.587017 N\n0.047759 0.479796 0.157904 N\n0.006704 0.475069 0.814529 N\n0.006687 0.473665 0.491677 N\n0.808012 0.085588 0.919648 N\n0.772727 0.984817 0.258242 N\n0.725173 0.976383 0.589720 N\n0.994266 0.017274 0.834217 N\n0.017771 0.014944 0.006384 N\n0.006491 0.997149 0.345080 N\n0.969851 0.986896 0.505794 N\n0.002191 0.018021 0.674497 N\n0.052470 0.763233 0.095936 O\n0.994920 0.738186 0.421234 O\n0.009327 0.769197 0.752485 O\n0.981774 0.471564 0.313528 O\n0.948089 0.453296 0.654714 O\n0.950232 0.475046 0.995349 O\n0.247238 0.260015 0.095740 O\n0.240309 0.222491 0.424450 O\n0.216271 0.245949 0.756573 O\n0.503476 0.012077 0.325243 O\n0.477540 0.047202 0.658887 O\n0.507176 0.028822 0.990633 O\n0.532871 0.494574 0.331924 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 4.967009106633248,
"density_atomic": 0.07439642762632802,
"volume": 1048.4374383105019,
"volume_molar": 8.094663886614947,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.71723087,
"energy_per_atom": -7.3425286008974355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.31723087,
"band_gap": 0.2984999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0021792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.960000Z",
"spacegroup": 1
},
{
"id": "mp-752416",
"created_at": "2022-09-04T14:39:44.086316Z",
"structure_string": "Mg4 Fe4 O12\n1.0\n4.311316 4.861079 0.000000\n-4.311316 4.861079 0.000000\n0.000000 0.002587 5.361173\nMg Fe O\n4 4 12\ndirect\n0.796091 0.591691 0.719679 Mg\n0.591691 0.796091 0.219679 Mg\n0.408309 0.203909 0.780321 Mg\n0.203909 0.408309 0.280321 Mg\n0.912412 0.087588 0.750000 Fe\n0.267662 0.732338 0.750000 Fe\n0.732338 0.267662 0.250000 Fe\n0.087588 0.912412 0.250000 Fe\n0.979205 0.808855 0.609720 O\n0.808855 0.979205 0.109720 O\n0.877119 0.338117 0.914439 O\n0.725488 0.532659 0.368807 O\n0.338117 0.877119 0.414439 O\n0.532659 0.725488 0.868807 O\n0.467341 0.274512 0.131193 O\n0.661883 0.122881 0.585561 O\n0.274512 0.467341 0.631193 O\n0.122881 0.661883 0.085561 O\n0.191145 0.020795 0.890280 O\n0.020795 0.191145 0.390280 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.7878192499823853,
"density_atomic": 0.08900156500331051,
"volume": 224.71514966344782,
"volume_molar": 6.766331310888747,
"formula_full": "Mg4 Fe4 O12",
"formula_reduced": "MgFeO3",
"formula_anonymous": "ABC3",
"energy": -138.72124891,
"energy_per_atom": -6.936062445500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.45324891,
"band_gap": 0.1025999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.957000Z",
"spacegroup": 15
}
]
}