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{
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{
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{
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"structure_string": "Sr2 Se1 S1\n1.0\n7.256674 -2.185688 0.000000\n7.256674 2.185688 0.000000\n6.598352 0.000000 3.728043\nSr Se S\n2 1 1\ndirect\n0.247121 0.247121 0.247121 Sr\n0.752879 0.752879 0.752879 Sr\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 S\n",
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{
"id": "mp-1017530",
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"structure_string": "V2 H2\n1.0\n1.367790 -2.369082 0.000000\n1.367790 2.369082 0.000000\n0.000000 0.000000 4.935968\nV H\n2 2\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
"nsites": 4,
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{
"id": "mp-861881",
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"structure_string": "Li1 Ge1 Au2\n1.0\n0.000000 3.234297 3.234297\n3.234297 0.000000 3.234297\n3.234297 3.234297 0.000000\nLi Ge Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-770535",
"created_at": "2022-09-04T14:48:09.634747Z",
"structure_string": "Mn4 P8 O26\n1.0\n3.102200 6.325792 0.000000\n-3.102200 6.325792 0.000000\n0.000000 6.000154 13.061222\nMn P O\n4 8 26\ndirect\n0.694268 0.750787 0.894192 Mn\n0.249213 0.305732 0.605808 Mn\n0.750787 0.694268 0.394192 Mn\n0.305732 0.249213 0.105808 Mn\n0.808458 0.144525 0.861810 P\n0.144525 0.808458 0.361810 P\n0.183290 0.242023 0.842858 P\n0.757977 0.816710 0.657142 P\n0.242023 0.183290 0.342858 P\n0.816710 0.757977 0.157142 P\n0.855475 0.191542 0.638190 P\n0.191542 0.855475 0.138190 P\n0.619693 0.316155 0.932838 O\n0.877255 0.881773 0.889438 O\n0.316155 0.619693 0.432838 O\n0.900084 0.924833 0.659882 O\n0.990427 0.438773 0.906786 O\n0.396624 0.061972 0.899676 O\n0.268563 0.336119 0.731636 O\n0.881773 0.877255 0.389438 O\n0.924833 0.900084 0.159882 O\n0.663881 0.731437 0.768364 O\n0.938028 0.603376 0.600324 O\n0.561227 0.009573 0.593214 O\n0.438773 0.990427 0.406786 O\n0.061972 0.396624 0.399676 O\n0.336119 0.268563 0.231636 O\n0.075167 0.099916 0.840118 O\n0.118227 0.122745 0.610562 O\n0.731437 0.663881 0.268364 O\n0.603376 0.938028 0.100324 O\n0.009573 0.561227 0.093214 O\n0.737078 0.262922 0.750000 O\n0.099916 0.075167 0.340118 O\n0.683845 0.380307 0.567162 O\n0.122745 0.118227 0.110562 O\n0.262922 0.737078 0.250000 O\n0.380307 0.683845 0.067162 O\n",
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"formula_full": "Mn4 P8 O26",
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{
"id": "mp-1521847",
"created_at": "2022-09-04T14:48:09.945294Z",
"structure_string": "Sr1 Sm1 Co4 O12\n1.0\n5.323690 0.000000 -0.000000\n0.000000 5.323690 -0.000000\n0.000000 0.000000 7.533727\nSr Sm Co O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sm\n-0.000000 0.500000 0.745989 Co\n-0.000000 0.500000 0.254011 Co\n0.500000 -0.000000 0.254011 Co\n0.500000 0.000000 0.745989 Co\n0.257068 0.257068 0.242109 O\n0.257068 0.257068 0.757891 O\n0.742932 0.742932 0.242109 O\n0.742932 0.742932 0.757891 O\n0.742932 0.257068 0.757891 O\n0.742932 0.257068 0.242109 O\n0.257068 0.742932 0.757891 O\n0.257068 0.742932 0.242109 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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"elements": [
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"density": 5.177211405095766,
"density_atomic": 0.08430185083587445,
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"formula_full": "Sr1 Sm1 Co4 O12",
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{
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"structure_string": "Zn6 Ag12 O24\n1.0\n3.196391 -5.536312 0.000000\n3.196391 5.536312 0.000000\n0.000000 0.000000 15.487872\nZn Ag O\n6 12 24\ndirect\n0.333333 0.666667 0.954253 Zn\n0.000000 0.000000 0.623743 Zn\n0.000000 0.000000 0.997997 Zn\n0.666667 0.333333 0.288906 Zn\n0.333333 0.666667 0.710068 Zn\n0.000000 0.000000 0.377176 Zn\n0.835854 0.671708 0.833498 Ag\n0.328292 0.164146 0.833498 Ag\n0.499976 0.999951 0.500137 Ag\n0.835854 0.164146 0.833498 Ag\n0.666667 0.333333 0.666774 Ag\n0.000049 0.500024 0.500137 Ag\n0.165114 0.330229 0.166284 Ag\n0.499976 0.500024 0.500137 Ag\n0.165114 0.834886 0.166284 Ag\n0.333333 0.666667 0.334027 Ag\n0.669771 0.834886 0.166284 Ag\n0.666667 0.333333 0.041935 Ag\n0.686662 0.843331 0.917581 O\n0.000000 0.000000 0.754007 O\n0.156669 0.843331 0.917581 O\n0.156669 0.313338 0.917581 O\n0.505194 0.010388 0.753216 O\n0.341668 0.170834 0.581710 O\n0.505194 0.494806 0.753216 O\n0.666667 0.333333 0.902809 O\n0.829166 0.170834 0.581710 O\n0.666667 0.333333 0.418677 O\n0.989612 0.494806 0.753216 O\n0.829166 0.658332 0.581710 O\n0.171490 0.342981 0.418858 O\n0.015378 0.507689 0.243168 O\n0.171490 0.828510 0.418858 O\n0.333333 0.666667 0.580341 O\n0.333333 0.666667 0.082703 O\n0.492311 0.507689 0.243168 O\n0.657019 0.828510 0.418858 O\n0.492311 0.984622 0.243168 O\n0.854470 0.708939 0.090475 O\n0.000000 0.000000 0.251404 O\n0.854470 0.145530 0.090475 O\n0.291061 0.145530 0.090475 O\n",
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{
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{
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"structure_string": "Li2 Ni1 P2 O8\n1.0\n2.673851 4.107563 0.000000\n-2.673851 4.107563 0.000000\n0.000000 0.032087 6.348742\nLi Ni P O\n2 1 2 8\ndirect\n0.498404 0.498404 0.493255 Li\n0.825675 0.825675 0.736522 Li\n0.498319 0.498319 0.003638 Ni\n0.143184 0.143184 0.761873 P\n0.856766 0.856766 0.235789 P\n0.797428 0.263932 0.763208 O\n0.754230 0.754230 0.441119 O\n0.746909 0.746909 0.035746 O\n0.201158 0.731919 0.237101 O\n0.254534 0.254534 0.958827 O\n0.731919 0.201158 0.237101 O\n0.254133 0.254133 0.564840 O\n0.263932 0.797428 0.763208 O\n",
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{
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"structure_string": "Ca2 Ho2 Bi4 O12\n1.0\n5.815830 0.000000 0.000000\n0.000000 6.110106 0.000000\n0.000000 0.000000 8.556957\nCa Ho Bi O\n2 2 4 12\ndirect\n0.497872 0.209485 0.000000 Ca\n0.997872 0.790515 0.500000 Ca\n0.029296 0.683254 0.000000 Ho\n0.529296 0.316746 0.500000 Ho\n0.003912 0.245699 0.749640 Bi\n0.003912 0.245699 0.250360 Bi\n0.503912 0.754301 0.249640 Bi\n0.503912 0.754301 0.750360 Bi\n0.166345 0.178833 0.500000 O\n0.164646 0.919199 0.822804 O\n0.164646 0.919199 0.177196 O\n0.299958 0.455584 0.834040 O\n0.299958 0.455584 0.165960 O\n0.364924 0.661934 0.500000 O\n0.666345 0.821167 0.000000 O\n0.664646 0.080801 0.322804 O\n0.664646 0.080801 0.677196 O\n0.799958 0.544416 0.665960 O\n0.799958 0.544416 0.334040 O\n0.864924 0.338066 0.000000 O\n",
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"formula_reduced": "CaHo(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -137.51036917,
"energy_per_atom": -6.875518458499999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -129.26636917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.462000Z",
"spacegroup": 31
},
{
"id": "mp-768905",
"created_at": "2022-09-04T14:48:09.495483Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.027612 0.000000 0.000000\n-0.842021 9.733446 0.000000\n-2.418945 -1.815873 12.923879\nLi Mn Cr O\n24 5 7 36\ndirect\n0.168064 0.999497 0.833096 Li\n0.051410 0.000384 0.613152 Li\n0.000652 0.750366 0.250623 Li\n0.336709 0.750280 0.916795 Li\n0.049531 0.498521 0.112012 Li\n0.386041 0.499582 0.779955 Li\n0.167162 0.499727 0.333421 Li\n0.501244 0.499368 0.000351 Li\n0.282935 0.499862 0.553505 Li\n0.333485 0.249972 0.416607 Li\n0.494792 0.001571 0.499154 Li\n0.286781 0.000388 0.053949 Li\n0.617190 0.999981 0.721301 Li\n0.381341 0.000505 0.280169 Li\n0.712300 0.999341 0.946315 Li\n0.670463 0.749602 0.584042 Li\n0.718384 0.499448 0.446116 Li\n0.830948 0.500403 0.666102 Li\n0.614159 0.499930 0.220647 Li\n0.947003 0.501714 0.887703 Li\n0.664156 0.250283 0.082099 Li\n0.836948 0.999571 0.166384 Li\n0.999569 0.249974 0.749902 Li\n0.951878 0.999888 0.386474 Li\n0.108821 0.748535 0.471959 Mn\n0.222624 0.250843 0.194624 Mn\n0.445591 0.250749 0.639196 Mn\n0.554059 0.248807 0.860546 Mn\n0.777027 0.750700 0.805430 Mn\n0.104821 0.249962 0.971170 Cr\n0.228122 0.749641 0.693806 Cr\n0.443322 0.750738 0.141437 Cr\n0.560208 0.751101 0.364182 Cr\n0.772241 0.248443 0.304002 Cr\n0.895235 0.250915 0.528538 Cr\n0.892650 0.749259 0.025863 Cr\n0.998142 0.861505 0.928535 O\n0.066824 0.636806 0.783716 O\n0.994499 0.361099 0.429771 O\n0.146139 0.361642 0.643526 O\n0.265718 0.363056 0.883245 O\n0.328091 0.860957 0.595914 O\n0.073922 0.134992 0.283963 O\n0.193063 0.138141 0.525141 O\n0.405907 0.135018 0.950921 O\n0.152562 0.862480 0.142458 O\n0.259120 0.864623 0.382579 O\n0.481295 0.862269 0.810733 O\n0.331612 0.138264 0.737969 O\n0.180651 0.637705 0.023895 O\n0.401141 0.636646 0.451073 O\n0.521245 0.638942 0.690864 O\n0.338280 0.638857 0.238537 O\n0.662018 0.637187 0.901814 O\n0.334563 0.362495 0.096220 O\n0.668040 0.361090 0.761906 O\n0.472516 0.362407 0.308964 O\n0.593614 0.364675 0.549277 O\n0.806957 0.361798 0.975099 O\n0.664747 0.862707 0.264412 O\n0.523091 0.139216 0.190755 O\n0.733728 0.136298 0.617003 O\n0.854286 0.138659 0.857041 O\n0.601697 0.864648 0.048836 O\n0.810582 0.861104 0.476124 O\n0.929626 0.864140 0.714958 O\n0.671844 0.137968 0.403574 O\n0.731618 0.636454 0.116775 O\n0.861493 0.637698 0.357292 O\n0.995985 0.636505 0.569278 O\n0.932181 0.363405 0.216393 O\n0.005336 0.138693 0.070816 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6265391386164803,
"density_atomic": 0.11384428535438494,
"volume": 632.4428123543645,
"volume_molar": 5.289805053678125,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.10104847,
"energy_per_atom": -6.904181228750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.03604847,
"band_gap": 0.7504,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0930425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.039000Z",
"spacegroup": 1
}
]
}