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{
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"results": [
{
"id": "mp-1074846",
"created_at": "2022-09-04T14:40:26.816416Z",
"structure_string": "Mg14 Si8\n1.0\n5.270266 0.000000 0.000000\n-1.164105 5.990122 0.000000\n-1.090716 -1.819418 14.017087\nMg Si\n14 8\ndirect\n0.433734 0.282072 0.101064 Mg\n0.766610 0.070835 0.356736 Mg\n0.185371 0.489998 0.477843 Mg\n0.306194 0.225349 0.301065 Mg\n0.487453 0.801235 0.136371 Mg\n0.203614 0.748318 0.691885 Mg\n0.157704 0.242019 0.681698 Mg\n0.196114 0.978586 0.480098 Mg\n0.956098 0.452859 0.034074 Mg\n0.955026 0.931602 0.013863 Mg\n0.473673 0.516887 0.914364 Mg\n0.437332 0.005606 0.897570 Mg\n0.696822 0.823968 0.571260 Mg\n0.676975 0.321234 0.550859 Mg\n0.993639 0.616030 0.859558 Si\n0.895317 0.195138 0.179913 Si\n0.326541 0.754638 0.316022 Si\n0.635929 0.120988 0.728155 Si\n0.989630 0.198662 0.863362 Si\n0.899230 0.601320 0.229297 Si\n0.684026 0.579339 0.384991 Si\n0.646547 0.539667 0.726324 Si\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.1200017204115826,
"density_atomic": 0.04971606061304097,
"volume": 442.5129370412989,
"volume_molar": 12.113069068107821,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
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"energy": -62.80429349,
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"updated_at": "2021-11-28T01:35:00.713000Z",
"spacegroup": 1
},
{
"id": "mp-779330",
"created_at": "2022-09-04T14:40:26.812431Z",
"structure_string": "Li8 Mn4 H32 S8 O48\n1.0\n0.001407 9.282657 -0.006707\n5.470701 -4.647249 9.436582\n12.525782 0.001837 0.135418\nLi Mn H S O\n8 4 32 8 48\ndirect\n0.008721 0.247969 0.307894 Li\n0.631319 0.273120 0.332538 Li\n0.365967 0.732881 0.160992 Li\n0.759994 0.751567 0.190584 Li\n0.241960 0.252490 0.808009 Li\n0.632856 0.269880 0.835200 Li\n0.364369 0.726294 0.668440 Li\n0.985752 0.748465 0.694540 Li\n0.998958 0.498649 0.001515 Mn\n0.251021 0.999289 0.251920 Mn\n0.499278 0.499509 0.500119 Mn\n0.746560 0.998475 0.750025 Mn\n0.014170 0.251397 0.038808 H\n0.727649 0.257652 0.053638 H\n0.357182 0.279502 0.044512 H\n0.976703 0.033388 0.175508 H\n0.556539 0.031986 0.173489 H\n0.813888 0.627354 0.004788 H\n0.312382 0.614930 0.009816 H\n0.401093 0.289573 0.166061 H\n0.112928 0.707354 0.336748 H\n0.694378 0.382934 0.491610 H\n0.236854 0.252234 0.541094 H\n0.181925 0.371416 0.495490 H\n0.526198 0.254185 0.556148 H\n0.916999 0.279543 0.543449 H\n0.056478 0.032399 0.675694 H\n0.475477 0.034299 0.673956 H\n0.524795 0.967676 0.322967 H\n0.943479 0.970877 0.324752 H\n0.078535 0.716025 0.458757 H\n0.470496 0.743017 0.449204 H\n0.813913 0.625348 0.510905 H\n0.764276 0.748486 0.456043 H\n0.300595 0.614778 0.505583 H\n0.888094 0.290877 0.664929 H\n0.594058 0.708129 0.835975 H\n0.684245 0.383827 0.991133 H\n0.187450 0.372853 0.993656 H\n0.442398 0.967475 0.824559 H\n0.024333 0.966341 0.825433 H\n0.637067 0.715385 0.958411 H\n0.273062 0.744123 0.947114 H\n0.987613 0.747590 0.957926 H\n0.755614 0.036244 0.018822 S\n0.524185 0.532094 0.204436 S\n0.989711 0.466041 0.296103 S\n0.276278 0.034918 0.521083 S\n0.720274 0.962367 0.479648 S\n0.006118 0.530159 0.706682 S\n0.478853 0.469914 0.795788 S\n0.242478 0.964956 0.980937 S\n0.922186 0.101953 0.035035 O\n0.667508 0.120156 0.017315 O\n0.082105 0.336024 0.046302 O\n0.745587 0.346827 0.051776 O\n0.373671 0.228811 0.128986 O\n0.021015 0.002487 0.250483 O\n0.480656 0.998584 0.248611 O\n0.674519 0.632192 0.101761 O\n0.992797 0.431233 0.195309 O\n0.388157 0.563622 0.159658 O\n0.487705 0.381761 0.250172 O\n0.269321 0.036725 0.402904 O\n0.780956 0.111800 0.373416 O\n0.667944 0.886438 0.125993 O\n0.234311 0.964392 0.098529 O\n0.103244 0.615891 0.252189 O\n0.821695 0.432612 0.341151 O\n0.562828 0.568887 0.303707 O\n0.039863 0.364938 0.397632 O\n0.177726 0.103047 0.536188 O\n0.449088 0.118583 0.517971 O\n0.252471 0.337131 0.547505 O\n0.595818 0.345235 0.552137 O\n0.145979 0.767992 0.373976 O\n0.853253 0.228734 0.629006 O\n0.403112 0.653921 0.448801 O\n0.747724 0.660915 0.454162 O\n0.978116 0.996246 0.751086 O\n0.518483 0.002356 0.748849 O\n0.547870 0.877927 0.482226 O\n0.821711 0.897663 0.462521 O\n0.956195 0.631033 0.604690 O\n0.442568 0.433470 0.695897 O\n0.173907 0.562347 0.661855 O\n0.891983 0.380200 0.751308 O\n0.762810 0.038753 0.900555 O\n0.330336 0.114291 0.872983 O\n0.213829 0.885943 0.628665 O\n0.726816 0.958716 0.598900 O\n0.514164 0.619942 0.749889 O\n0.613761 0.437932 0.841612 O\n0.003783 0.565557 0.806920 O\n0.327224 0.369731 0.897399 O\n0.620809 0.767928 0.874059 O\n0.251427 0.653589 0.950013 O\n0.917989 0.663260 0.950974 O\n0.331751 0.881481 0.983542 O\n0.076124 0.897096 0.965796 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Li",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.029346556398081,
"density_atomic": 0.0917475752878916,
"volume": 1089.9470605758615,
"volume_molar": 6.563814619736085,
"formula_full": "Li8 Mn4 H32 S8 O48",
"formula_reduced": "Li2MnH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -601.06563399,
"energy_per_atom": -6.010656339900001,
"energy_above_hull": null,
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"energy_uncorrected": -561.41763399,
"band_gap": 3.9071,
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"total_magnetization": 19.9951354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.608000Z",
"spacegroup": 2
},
{
"id": "mp-849720",
"created_at": "2022-09-04T14:40:26.810594Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.233435 0.000000 0.000000\n0.149924 9.155822 0.000000\n0.103888 0.015380 10.079500\nLi Fe B O\n2 8 8 24\ndirect\n0.335417 0.323173 0.898145 Li\n0.658051 0.677364 0.652824 Li\n0.148952 0.847252 0.627792 Fe\n0.170707 0.502014 0.130774 Fe\n0.321392 0.987565 0.876669 Fe\n0.334766 0.665652 0.380166 Fe\n0.675771 0.333452 0.629038 Fe\n0.672186 0.999422 0.126846 Fe\n0.835225 0.160074 0.377049 Fe\n0.823108 0.507351 0.882987 Fe\n0.173373 0.504166 0.627954 B\n0.171228 0.828722 0.128150 B\n0.339887 0.998699 0.373144 B\n0.324744 0.665863 0.873330 B\n0.648662 0.998820 0.627936 B\n0.668588 0.330325 0.127178 B\n0.841390 0.497253 0.381164 B\n0.828042 0.167381 0.880000 B\n0.095262 0.504338 0.334867 O\n0.088085 0.155609 0.882656 O\n0.184737 0.792731 0.842618 O\n0.255011 0.866737 0.422115 O\n0.183804 0.118652 0.370746 O\n0.198574 0.544015 0.928807 O\n0.326508 0.384726 0.650813 O\n0.330880 0.936678 0.076170 O\n0.278299 0.633937 0.580410 O\n0.287194 0.699635 0.175671 O\n0.410354 0.344266 0.108068 O\n0.405501 0.005756 0.686331 O\n0.594288 0.005034 0.327546 O\n0.576768 0.659051 0.843926 O\n0.704883 0.293148 0.829395 O\n0.753501 0.362240 0.429115 O\n0.684793 0.615759 0.382831 O\n0.669407 0.058748 0.930225 O\n0.826489 0.444291 0.089762 O\n0.779451 0.871759 0.620452 O\n0.747113 0.130153 0.575610 O\n0.780342 0.201483 0.174992 O\n0.915259 0.848960 0.131052 O\n0.910654 0.501448 0.658602 O\n",
"nsites": 42,
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.201323301723692,
"density_atomic": 0.08696132048611747,
"volume": 482.9733468307314,
"volume_molar": 6.92507970938801,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.39305376,
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"updated_at": "2021-11-28T01:34:55.049000Z",
"spacegroup": 1
},
{
"id": "mp-1199361",
"created_at": "2022-09-04T14:40:26.802199Z",
"structure_string": "Ho12 Al86 Cr8\n1.0\n5.460221 -9.457379 0.000000\n5.460221 9.457379 0.000000\n0.000000 0.000000 17.471258\nHo Al Cr\n12 86 8\ndirect\n0.470079 0.470079 0.904669 Ho\n0.529921 0.000000 0.904669 Ho\n0.000000 0.529921 0.904669 Ho\n0.529921 0.529921 0.095331 Ho\n0.470079 0.000000 0.095331 Ho\n0.000000 0.470079 0.095331 Ho\n0.529921 0.529921 0.404669 Ho\n0.470079 0.000000 0.404669 Ho\n0.000000 0.470079 0.404669 Ho\n0.470079 0.470079 0.595331 Ho\n0.529921 0.000000 0.595331 Ho\n0.000000 0.529921 0.595331 Ho\n0.841278 0.231795 0.834484 Al\n0.768205 0.609482 0.834484 Al\n0.390518 0.158722 0.834484 Al\n0.231795 0.841278 0.834484 Al\n0.609482 0.768205 0.834484 Al\n0.158722 0.390518 0.834484 Al\n0.158722 0.768205 0.165516 Al\n0.231795 0.390518 0.165516 Al\n0.609482 0.841278 0.165516 Al\n0.768205 0.158722 0.165516 Al\n0.390518 0.231795 0.165516 Al\n0.841278 0.609482 0.165516 Al\n0.158722 0.768205 0.334484 Al\n0.231795 0.390518 0.334484 Al\n0.609482 0.841278 0.334484 Al\n0.768205 0.158722 0.334484 Al\n0.390518 0.231795 0.334484 Al\n0.841278 0.609482 0.334484 Al\n0.841278 0.231795 0.665516 Al\n0.768205 0.609482 0.665516 Al\n0.390518 0.158722 0.665516 Al\n0.231795 0.841278 0.665516 Al\n0.609482 0.768205 0.665516 Al\n0.158722 0.390518 0.665516 Al\n0.845020 0.845020 0.383915 Al\n0.154980 0.000000 0.383915 Al\n0.000000 0.154980 0.383915 Al\n0.154980 0.154980 0.616085 Al\n0.845020 0.000000 0.616085 Al\n0.000000 0.845020 0.616085 Al\n0.154980 0.154980 0.883915 Al\n0.845020 0.000000 0.883915 Al\n0.000000 0.845020 0.883915 Al\n0.845020 0.845020 0.116085 Al\n0.154980 0.000000 0.116085 Al\n0.000000 0.154980 0.116085 Al\n0.748591 0.748591 0.969340 Al\n0.251409 0.000000 0.969340 Al\n0.000000 0.251409 0.969340 Al\n0.251409 0.251409 0.030660 Al\n0.748591 0.000000 0.030660 Al\n0.000000 0.748591 0.030660 Al\n0.251409 0.251409 0.469340 Al\n0.748591 0.000000 0.469340 Al\n0.000000 0.748591 0.469340 Al\n0.748591 0.748591 0.530660 Al\n0.251409 0.000000 0.530660 Al\n0.000000 0.251409 0.530660 Al\n0.855359 0.451755 0.750000 Al\n0.548245 0.403604 0.750000 Al\n0.596396 0.144641 0.750000 Al\n0.451755 0.855359 0.750000 Al\n0.403604 0.548245 0.750000 Al\n0.144641 0.596396 0.750000 Al\n0.144641 0.548245 0.250000 Al\n0.451755 0.596396 0.250000 Al\n0.403604 0.855359 0.250000 Al\n0.548245 0.144641 0.250000 Al\n0.596396 0.451755 0.250000 Al\n0.855359 0.403604 0.250000 Al\n0.753279 0.246721 0.000000 Al\n0.753279 0.506559 0.000000 Al\n0.493441 0.246721 0.000000 Al\n0.246721 0.753279 0.000000 Al\n0.506559 0.753279 0.000000 Al\n0.246721 0.493441 0.000000 Al\n0.246721 0.753279 0.500000 Al\n0.246721 0.493441 0.500000 Al\n0.506559 0.753279 0.500000 Al\n0.753279 0.246721 0.500000 Al\n0.493441 0.246721 0.500000 Al\n0.753279 0.506559 0.500000 Al\n0.666667 0.333333 0.872453 Al\n0.333333 0.666667 0.872453 Al\n0.333333 0.666667 0.127547 Al\n0.666667 0.333333 0.127547 Al\n0.333333 0.666667 0.372453 Al\n0.666667 0.333333 0.372453 Al\n0.666667 0.333333 0.627547 Al\n0.333333 0.666667 0.627547 Al\n0.855182 0.855182 0.750000 Al\n0.144818 0.000000 0.750000 Al\n0.000000 0.144818 0.750000 Al\n0.144818 0.144818 0.250000 Al\n0.855182 0.000000 0.250000 Al\n0.000000 0.855182 0.250000 Al\n0.269993 0.269993 0.750000 Cr\n0.730007 0.000000 0.750000 Cr\n0.000000 0.730007 0.750000 Cr\n0.730007 0.730007 0.250000 Cr\n0.269993 0.000000 0.250000 Cr\n0.000000 0.269993 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n",
"nsites": 106,
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"elements": [
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"Al",
"Cr"
],
"chemical_system": "Al-Cr-Ho",
"density": 4.339561027115597,
"density_atomic": 0.05874496888337833,
"volume": 1804.4098416399418,
"volume_molar": 10.251330240646263,
"formula_full": "Ho12 Al86 Cr8",
"formula_reduced": "Ho6Al43Cr4",
"formula_anonymous": "A4B6C43",
"energy": -482.7318167600001,
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"updated_at": "2021-11-28T01:34:58.142000Z",
"spacegroup": 193
},
{
"id": "mp-1278738",
"created_at": "2022-09-04T14:40:26.801974Z",
"structure_string": "La2 Mn2 O6\n1.0\n3.947522 -0.000023 -0.000002\n-0.000025 3.937908 3.936926\n0.000021 -3.937905 3.936923\nLa Mn O\n2 2 6\ndirect\n0.000002 0.999998 0.999996 La\n0.000002 0.500004 0.500003 La\n0.500000 0.000001 0.499997 Mn\n0.500001 0.499999 0.000002 Mn\n0.000000 0.499998 0.000000 O\n0.000002 0.999996 0.500003 O\n0.500001 0.241058 0.741062 O\n0.499998 0.758942 0.258942 O\n0.499999 0.241062 0.258938 O\n0.499994 0.758943 0.741057 O\n",
"nsites": 10,
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"Mn",
"O"
],
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"volume": 122.39876650609622,
"volume_molar": 7.3710260075008485,
"formula_full": "La2 Mn2 O6",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
"energy": -87.08050088,
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"spacegroup": 123
},
{
"id": "mp-1110717",
"created_at": "2022-09-04T14:40:26.801400Z",
"structure_string": "K2 Rb1 Mo1 Cl6\n1.0\n0.000000 5.529848 5.529848\n5.529848 0.000000 5.529848\n5.529848 5.529848 0.000000\nK Rb Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Mo\n0.778120 0.221880 0.221880 Cl\n0.221880 0.221880 0.778120 Cl\n0.221880 0.778120 0.778120 Cl\n0.221880 0.778120 0.221880 Cl\n0.778120 0.221880 0.778120 Cl\n0.778120 0.778120 0.221880 Cl\n",
"nsites": 10,
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"elements": [
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"Rb",
"Mo",
"Cl"
],
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"volume": 338.19686498578375,
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"formula_full": "K2 Rb1 Mo1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -43.45400274,
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{
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