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{
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"results": [
{
"id": "mp-1233007",
"created_at": "2022-09-04T14:45:56.790569Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.312818 3.227889 -3.705869\n-5.313029 3.228272 3.705242\n0.340701 0.000002 7.937749\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.958856 0.040801 0.985678 Ba\n0.276080 0.723322 0.207517 Li\n0.995134 0.004459 0.491668 Al\n0.495684 0.012796 0.485469 Al\n0.986766 0.503899 0.485489 Al\n0.267460 0.732282 0.836143 P\n0.719556 0.279989 0.129223 P\n0.401243 0.598271 0.597350 H\n0.665525 0.334044 0.623131 H\n0.344250 0.655625 0.060701 O\n0.652825 0.346705 0.906473 O\n0.127249 0.872460 0.749824 O\n0.862987 0.136641 0.228891 O\n0.103508 0.505370 0.754358 O\n0.494323 0.896191 0.754328 O\n0.490729 0.109794 0.214956 O\n0.889732 0.508815 0.214970 O\n0.318263 0.681277 0.478681 O\n0.673847 0.325726 0.507380 O\n0.781542 0.981333 0.584701 O\n0.018264 0.218063 0.584727 O\n0.968382 0.793760 0.389890 O\n0.205779 0.031127 0.389881 O\n",
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],
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"density_atomic": 0.08201858303865855,
"volume": 280.4242544541303,
"volume_molar": 7.342410142786215,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -161.59896174,
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"spacegroup": 8
},
{
"id": "mp-571548",
"created_at": "2022-09-04T14:45:53.301118Z",
"structure_string": "Sb4 H64 C16 N8 Cl20\n1.0\n8.747045 0.000000 0.000000\n0.000000 12.144754 0.000000\n0.000000 0.000000 14.970612\nSb H C N Cl\n4 64 16 8 20\ndirect\n0.303596 0.750000 0.904123 Sb\n0.803596 0.750000 0.595877 Sb\n0.196404 0.250000 0.404123 Sb\n0.696404 0.250000 0.095877 Sb\n0.456757 0.588998 0.183896 H\n0.126264 0.118682 0.067605 H\n0.365643 0.407120 0.145416 H\n0.100601 0.415322 0.183006 H\n0.657467 0.503828 0.939414 H\n0.657467 0.996172 0.939414 H\n0.267623 0.640462 0.164226 H\n0.074436 0.518903 0.097942 H\n0.767623 0.640462 0.335774 H\n0.543243 0.088998 0.816104 H\n0.574436 0.981097 0.402058 H\n0.199176 0.044771 0.754312 H\n0.232377 0.359538 0.664226 H\n0.699176 0.044771 0.745688 H\n0.865643 0.407120 0.354584 H\n0.842533 0.003828 0.439414 H\n0.157467 0.503828 0.560586 H\n0.873736 0.881318 0.932395 H\n0.634357 0.907120 0.854584 H\n0.732377 0.359538 0.835774 H\n0.626264 0.118682 0.432395 H\n0.842533 0.496172 0.439414 H\n0.574436 0.518903 0.402058 H\n0.043243 0.411002 0.683896 H\n0.456757 0.911002 0.183896 H\n0.267623 0.859538 0.164226 H\n0.232377 0.140462 0.664226 H\n0.600601 0.415322 0.316994 H\n0.865643 0.092880 0.354584 H\n0.543243 0.411002 0.816104 H\n0.899399 0.584678 0.816994 H\n0.399399 0.584678 0.683006 H\n0.300824 0.544771 0.254312 H\n0.157467 0.996172 0.560586 H\n0.342533 0.003828 0.060586 H\n0.365643 0.092880 0.145416 H\n0.800824 0.955229 0.245688 H\n0.634357 0.592880 0.854584 H\n0.134357 0.592880 0.645416 H\n0.767623 0.859538 0.335774 H\n0.956757 0.911002 0.316104 H\n0.199176 0.455229 0.754312 H\n0.043243 0.088998 0.683896 H\n0.699176 0.455229 0.745688 H\n0.425564 0.018903 0.597942 H\n0.342533 0.496172 0.060586 H\n0.732377 0.140462 0.835774 H\n0.134357 0.907120 0.645416 H\n0.925564 0.481097 0.902058 H\n0.425564 0.481097 0.597942 H\n0.300824 0.955229 0.254312 H\n0.800824 0.544771 0.245688 H\n0.373736 0.618682 0.567605 H\n0.956757 0.588998 0.316104 H\n0.100601 0.084678 0.183006 H\n0.074436 0.981097 0.097942 H\n0.925564 0.018903 0.902058 H\n0.399399 0.915322 0.683006 H\n0.126264 0.381318 0.067605 H\n0.873736 0.618682 0.932395 H\n0.600601 0.084678 0.316994 H\n0.626264 0.381318 0.432395 H\n0.373736 0.881318 0.567605 H\n0.899399 0.915322 0.816994 H\n0.639422 0.445912 0.381973 C\n0.139422 0.054088 0.118027 C\n0.860578 0.554088 0.881973 C\n0.665327 0.069468 0.813314 C\n0.360578 0.554088 0.618027 C\n0.334673 0.569468 0.186686 C\n0.165327 0.430532 0.686686 C\n0.834673 0.569468 0.313314 C\n0.360578 0.945912 0.618027 C\n0.639422 0.054088 0.381973 C\n0.834673 0.930532 0.313314 C\n0.165327 0.069468 0.686686 C\n0.860578 0.945912 0.881973 C\n0.334673 0.930532 0.186686 C\n0.139422 0.445912 0.118027 C\n0.665327 0.430532 0.813314 C\n0.195714 0.523823 0.624439 N\n0.804286 0.023823 0.375561 N\n0.304286 0.023823 0.124439 N\n0.695714 0.976177 0.875561 N\n0.804286 0.476177 0.375561 N\n0.304286 0.476177 0.124439 N\n0.695714 0.523823 0.875561 N\n0.195714 0.976177 0.624439 N\n0.438111 0.250000 0.216867 Cl\n0.690502 0.031840 0.089255 Cl\n0.061889 0.750000 0.716867 Cl\n0.600988 0.750000 0.475220 Cl\n0.561889 0.750000 0.783133 Cl\n0.690502 0.468160 0.089255 Cl\n0.507015 0.750000 0.014995 Cl\n0.007015 0.750000 0.485005 Cl\n0.938111 0.250000 0.283133 Cl\n0.309498 0.968160 0.910745 Cl\n0.190502 0.468160 0.410745 Cl\n0.100988 0.750000 0.024780 Cl\n0.190502 0.031840 0.410745 Cl\n0.992985 0.250000 0.514995 Cl\n0.309498 0.531840 0.910745 Cl\n0.809498 0.531840 0.589255 Cl\n0.492985 0.250000 0.985005 Cl\n0.809498 0.968160 0.589255 Cl\n0.399012 0.250000 0.524780 Cl\n0.899012 0.250000 0.975220 Cl\n",
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.6339074188407083,
"density_atomic": 0.07042524797460471,
"volume": 1590.3387381807604,
"volume_molar": 8.551110479826184,
"formula_full": "Sb4 H64 C16 N8 Cl20",
"formula_reduced": "SbH16C4N2Cl5",
"formula_anonymous": "AB2C4D5E16",
"energy": -547.56330683,
"energy_per_atom": -4.888958096696428,
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"updated_at": "2021-11-28T01:37:13.591000Z",
"spacegroup": 62
},
{
"id": "mp-1098707",
"created_at": "2022-09-04T14:45:57.212375Z",
"structure_string": "Ce8 Se16\n1.0\n-8.525510 8.525510 7.216792\n8.525510 -8.525510 7.216792\n8.525510 8.525510 -7.216792\nCe Se\n8 16\ndirect\n0.956524 0.456524 0.788781 Ce\n0.667743 0.167743 0.211219 Ce\n0.456524 0.667743 0.500000 Ce\n0.167743 0.956524 0.500000 Ce\n0.543476 0.332257 0.500000 Ce\n0.832257 0.043476 0.500000 Ce\n0.332257 0.832257 0.788781 Ce\n0.043476 0.543476 0.211219 Ce\n0.143228 0.643228 0.786456 Se\n0.856772 0.356772 0.213544 Se\n0.643228 0.856772 0.500000 Se\n0.356772 0.143228 0.500000 Se\n0.250000 0.936191 0.686191 Se\n0.250000 0.563809 0.313809 Se\n0.750000 0.063809 0.313809 Se\n0.750000 0.436191 0.686191 Se\n0.063809 0.750000 0.313809 Se\n0.436191 0.750000 0.686191 Se\n0.936191 0.250000 0.686191 Se\n0.563809 0.250000 0.313809 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ce-Se",
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"volume": 2098.1904983476948,
"volume_molar": 52.648327176434854,
"formula_full": "Ce8 Se16",
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"updated_at": "2021-11-28T01:37:13.546000Z",
"spacegroup": 140
},
{
"id": "mp-722272",
"created_at": "2022-09-04T14:46:00.683624Z",
"structure_string": "Li4 H24 C6 S2 N12 O14\n1.0\n4.708194 8.673987 0.000000\n-4.708194 8.673987 0.000000\n0.000000 3.040712 7.523386\nLi H C S N O\n4 24 6 2 12 14\ndirect\n0.243283 0.619288 0.661682 Li\n0.380712 0.756717 0.838318 Li\n0.756717 0.380712 0.338318 Li\n0.619288 0.243283 0.161682 Li\n0.759763 0.644563 0.595879 H\n0.355437 0.240237 0.904121 H\n0.240237 0.355437 0.404121 H\n0.644563 0.759763 0.095879 H\n0.887173 0.736088 0.498714 H\n0.263912 0.112827 0.001286 H\n0.112827 0.263912 0.501286 H\n0.736088 0.887173 0.998714 H\n0.768427 0.494798 0.885469 H\n0.505202 0.231573 0.614531 H\n0.231573 0.505202 0.114531 H\n0.494798 0.768427 0.385469 H\n0.925363 0.443154 0.985846 H\n0.556846 0.074637 0.514154 H\n0.074637 0.556846 0.014154 H\n0.443154 0.925363 0.485846 H\n0.135118 0.076485 0.799191 H\n0.923515 0.864882 0.700809 H\n0.864882 0.923515 0.200809 H\n0.076485 0.135118 0.299191 H\n0.922255 0.187388 0.796959 H\n0.812612 0.077745 0.703041 H\n0.077745 0.812612 0.203041 H\n0.187388 0.922255 0.296959 H\n0.927882 0.585292 0.740591 C\n0.414708 0.072118 0.759409 C\n0.072118 0.414708 0.259409 C\n0.585292 0.927882 0.240591 C\n0.049232 0.950768 0.750000 C\n0.950768 0.049232 0.250000 C\n0.586091 0.413909 0.750000 S\n0.413909 0.586091 0.250000 S\n0.847982 0.665952 0.602177 N\n0.334048 0.152018 0.897823 N\n0.152018 0.334048 0.397823 N\n0.665952 0.847982 0.102177 N\n0.879352 0.485410 0.872827 N\n0.514590 0.120648 0.627173 N\n0.120648 0.514590 0.127173 N\n0.485410 0.879352 0.372827 N\n0.036633 0.089373 0.768063 N\n0.910627 0.963367 0.731937 N\n0.963367 0.910627 0.231937 N\n0.089373 0.036633 0.268063 N\n0.690089 0.331735 0.594317 O\n0.668265 0.309911 0.905683 O\n0.309911 0.668265 0.405683 O\n0.331735 0.690089 0.094317 O\n0.419328 0.430466 0.787431 O\n0.569534 0.580672 0.712569 O\n0.580672 0.569534 0.212569 O\n0.430466 0.419328 0.287431 O\n0.043814 0.602828 0.748415 O\n0.397172 0.956186 0.751585 O\n0.956186 0.397172 0.251585 O\n0.602828 0.043814 0.248415 O\n0.184091 0.815909 0.750000 O\n0.815909 0.184091 0.250000 O\n",
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"elements": [
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"formula_full": "Li4 H24 C6 S2 N12 O14",
"formula_reduced": "Li2H12C3SN6O7",
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"energy": -388.54710621,
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"updated_at": "2021-11-28T01:37:18.972000Z",
"spacegroup": 15
},
{
"id": "mp-1520860",
"created_at": "2022-09-04T14:45:52.966239Z",
"structure_string": "K4 La4 Tb4 Bi4 O24\n1.0\n8.600880 0.000000 0.000000\n0.000000 8.484848 0.000000\n0.000000 0.000000 8.598177\nK La Tb Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 La\n-0.000000 0.500000 0.000000 La\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993135 0.207410 0.260934 O\n0.006865 0.792590 0.260934 O\n0.006865 0.207410 0.739066 O\n0.993135 0.792590 0.739066 O\n0.274908 0.993307 0.209983 O\n0.274908 0.006693 0.790017 O\n0.725093 0.006693 0.209983 O\n0.725093 0.993307 0.790017 O\n0.189030 0.282417 0.994003 O\n0.810970 0.282417 0.005997 O\n0.189030 0.717583 0.005997 O\n0.810970 0.717583 0.994003 O\n0.506865 0.292590 0.239066 O\n0.493135 0.707410 0.239066 O\n0.493135 0.292590 0.760934 O\n0.506865 0.707410 0.760934 O\n0.225093 0.506693 0.290017 O\n0.225093 0.493307 0.709983 O\n0.774907 0.493307 0.290017 O\n0.774907 0.506693 0.709983 O\n0.310970 0.217583 0.505997 O\n0.689030 0.217583 0.494003 O\n0.310970 0.782417 0.494003 O\n0.689030 0.782417 0.505997 O\n",
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"elements": [
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],
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"volume": 627.470534047957,
"volume_molar": 9.446789696972925,
"formula_full": "K4 La4 Tb4 Bi4 O24",
"formula_reduced": "KLaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -284.38101576,
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"updated_at": "2021-11-28T01:37:14.754000Z",
"spacegroup": 48
},
{
"id": "mp-19330",
"created_at": "2022-09-04T14:45:59.714556Z",
"structure_string": "Ca2 Mo2 O8\n1.0\n-2.655360 2.655360 5.798436\n2.655360 -2.655360 5.798436\n2.655360 2.655360 -5.798436\nCa Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.750000 0.250000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.813803 0.411376 0.893176 O\n0.518199 0.920626 0.106824 O\n0.670626 0.063803 0.902427 O\n0.161376 0.768199 0.097573 O\n0.936197 0.838624 0.606824 O\n0.231801 0.329374 0.393176 O\n0.079374 0.186197 0.597573 O\n0.588624 0.481801 0.402427 O\n",
"nsites": 12,
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],
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"density_atomic": 0.07337761117221119,
"volume": 163.5376214665396,
"volume_molar": 8.207054800225826,
"formula_full": "Ca2 Mo2 O8",
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"formula_anonymous": "ABC4",
"energy": -96.96171523,
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"spacegroup": 88
},
{
"id": "mp-1521569",
"created_at": "2022-09-04T14:45:57.243135Z",
"structure_string": "Ba2 Ca2 Ce2 Hf2 O12\n1.0\n5.949411 0.001665 -0.016191\n0.000066 6.010817 -0.015207\n-0.023820 -0.022350 8.497271\nBa Ca Ce Hf O\n2 2 2 2 12\ndirect\n0.506053 0.529522 0.250191 Ba\n0.493947 0.470478 0.749809 Ba\n0.992978 0.036012 0.252721 Ca\n0.007022 0.963988 0.747279 Ca\n-0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 -0.000000 -0.000000 Hf\n-0.000000 0.500000 0.500000 Hf\n0.215751 0.195238 0.939466 O\n0.280470 0.702952 0.526988 O\n0.784249 0.804762 0.060534 O\n0.719530 0.297048 0.473012 O\n0.296950 0.720580 0.967654 O\n0.190684 0.211548 0.557301 O\n0.703050 0.279420 0.032346 O\n0.809316 0.788452 0.442699 O\n0.397072 0.003469 0.239351 O\n0.061811 0.437696 0.260321 O\n0.602928 0.996531 0.760649 O\n0.938189 0.562304 0.739679 O\n",
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