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{
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"results": [
{
"id": "mp-1245698",
"created_at": "2022-09-04T14:42:26.491731Z",
"structure_string": "Zn4 Cr4 N8\n1.0\n5.545738 0.000000 0.000000\n0.000000 6.374528 0.000000\n0.000000 0.000000 5.232644\nZn Cr N\n4 4 8\ndirect\n0.588902 0.878884 0.001752 Zn\n0.411098 0.121116 0.501752 Zn\n0.911098 0.378884 0.501752 Zn\n0.088902 0.621116 0.001752 Zn\n0.574997 0.373116 0.998372 Cr\n0.425003 0.626884 0.498372 Cr\n0.925003 0.873116 0.498372 Cr\n0.074997 0.126884 0.998372 Cr\n0.565763 0.388830 0.355731 N\n0.434237 0.611170 0.855731 N\n0.934237 0.888830 0.855731 N\n0.065763 0.111170 0.355731 N\n0.603147 0.859888 0.394145 N\n0.396853 0.140112 0.894145 N\n0.896853 0.359888 0.894145 N\n0.103147 0.640112 0.394145 N\n",
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},
{
"id": "mp-1017132",
"created_at": "2022-09-04T14:42:26.504856Z",
"structure_string": "Hf2 Mg12 Sb2\n1.0\n5.323906 0.000000 0.000000\n0.000000 6.074044 0.000000\n0.000000 0.000000 11.174742\nHf Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.169343 Hf\n0.500000 0.000000 0.669343 Hf\n0.500000 0.252085 0.417386 Mg\n0.500000 0.747915 0.417386 Mg\n0.000000 0.743120 0.081494 Mg\n0.000000 0.256880 0.081494 Mg\n0.000000 0.000000 0.335355 Mg\n0.000000 0.500000 0.330173 Mg\n0.500000 0.752085 0.917386 Mg\n0.500000 0.247915 0.917386 Mg\n0.000000 0.243120 0.581494 Mg\n0.000000 0.756880 0.581494 Mg\n0.000000 0.500000 0.835355 Mg\n0.000000 0.000000 0.830173 Mg\n0.500000 0.000000 0.167365 Sb\n0.500000 0.500000 0.667365 Sb\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Hf-Mg-Sb",
"density": 4.099642887093293,
"density_atomic": 0.04427658992170098,
"volume": 361.3647760203419,
"volume_molar": 13.601184668127322,
"formula_full": "Hf2 Mg12 Sb2",
"formula_reduced": "HfMg6Sb",
"formula_anonymous": "ABC6",
"energy": -47.85243234,
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"updated_at": "2021-11-28T01:35:43.254000Z",
"spacegroup": 38
},
{
"id": "mp-831268",
"created_at": "2022-09-04T14:42:26.505094Z",
"structure_string": "Mn2 H24 S4 N4 O20\n1.0\n5.441139 0.000000 0.000000\n0.000000 6.252487 0.000000\n0.000000 0.660066 15.508780\nMn H S N O\n2 24 4 4 20\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.392560 0.863334 0.787245 H\n0.780455 0.798387 0.627603 H\n0.107440 0.863334 0.287245 H\n0.719545 0.798387 0.127603 H\n0.934833 0.783970 0.541241 H\n0.565167 0.783970 0.041241 H\n0.303212 0.686533 0.933143 H\n0.196788 0.686533 0.433143 H\n0.417960 0.596900 0.783624 H\n0.284437 0.601520 0.529014 H\n0.082040 0.596900 0.283624 H\n0.215563 0.601520 0.029014 H\n0.784437 0.398480 0.970986 H\n0.917960 0.403100 0.716376 H\n0.715563 0.398480 0.470986 H\n0.582040 0.403100 0.216376 H\n0.803212 0.313467 0.566857 H\n0.696788 0.313467 0.066857 H\n0.434833 0.216030 0.958759 H\n0.065167 0.216030 0.458759 H\n0.280455 0.201613 0.872397 H\n0.892560 0.136666 0.712755 H\n0.219545 0.201613 0.372397 H\n0.607440 0.136666 0.212755 H\n0.766095 0.745956 0.825913 S\n0.733905 0.745956 0.325913 S\n0.266095 0.254044 0.674087 S\n0.233905 0.254044 0.174087 S\n0.458356 0.727577 0.819302 N\n0.041644 0.727577 0.319302 N\n0.958356 0.272423 0.680698 N\n0.541644 0.272423 0.180698 N\n0.808127 0.932697 0.879475 O\n0.691873 0.932697 0.379475 O\n0.869016 0.785403 0.738806 O\n0.765439 0.793556 0.564305 O\n0.630984 0.785403 0.238806 O\n0.734561 0.793556 0.064305 O\n0.267780 0.727989 0.993160 O\n0.232220 0.727989 0.493160 O\n0.843937 0.541505 0.865648 O\n0.656063 0.541505 0.365648 O\n0.343937 0.458495 0.634352 O\n0.156063 0.458495 0.134352 O\n0.767780 0.272011 0.506840 O\n0.732220 0.272011 0.006840 O\n0.265439 0.206444 0.935695 O\n0.369016 0.214597 0.761194 O\n0.234561 0.206444 0.435695 O\n0.130984 0.214597 0.261194 O\n0.308127 0.067303 0.620525 O\n0.191873 0.067303 0.120525 O\n",
"nsites": 54,
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"elements": [
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"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.009009035074896,
"density_atomic": 0.10234662043045227,
"volume": 527.618789686316,
"volume_molar": 5.884064109466353,
"formula_full": "Mn2 H24 S4 N4 O20",
"formula_reduced": "MnH12S2(NO5)2",
"formula_anonymous": "AB2C2D10E12",
"energy": -318.0194101,
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"updated_at": "2021-11-28T01:35:49.752000Z",
"spacegroup": 14
},
{
"id": "mp-1187854",
"created_at": "2022-09-04T14:42:26.508057Z",
"structure_string": "Yb1 Gd1 Zn2\n1.0\n3.492069 3.442844 0.000000\n-3.492069 3.442844 0.000000\n0.000000 3.393054 3.577371\nYb Gd Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Gd\n0.749951 0.250049 0.000000 Zn\n0.250049 0.749951 0.000000 Zn\n",
"nsites": 4,
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"elements": [
"Yb",
"Gd",
"Zn"
],
"chemical_system": "Gd-Yb-Zn",
"density": 8.90138562256508,
"density_atomic": 0.046501381191956785,
"volume": 86.01895035091708,
"volume_molar": 12.950455676016853,
"formula_full": "Yb1 Gd1 Zn2",
"formula_reduced": "YbGdZn2",
"formula_anonymous": "ABC2",
"energy": -19.41637167,
"energy_per_atom": -4.8540929175,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.1487232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.155000Z",
"spacegroup": 225
},
{
"id": "mp-1120716",
"created_at": "2022-09-04T14:42:26.512957Z",
"structure_string": "Cd1 Hg3 Te4\n1.0\n6.661426 0.000000 0.000000\n0.000000 6.661426 0.000000\n0.000000 0.000000 6.661426\nCd Hg Te\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.249392 0.249392 0.249392 Te\n0.750608 0.750608 0.249392 Te\n0.249392 0.750608 0.750608 Te\n0.750608 0.249392 0.750608 Te\n",
"nsites": 8,
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"elements": [
"Cd",
"Hg",
"Te"
],
"chemical_system": "Cd-Hg-Te",
"density": 6.879153351372383,
"density_atomic": 0.02706377433973357,
"volume": 295.59808988855013,
"volume_molar": 22.25166632119977,
"formula_full": "Cd1 Hg3 Te4",
"formula_reduced": "CdHg3Te4",
"formula_anonymous": "AB3C4",
"energy": -17.99129374,
"energy_per_atom": -2.2489117175,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.471000Z",
"spacegroup": 215
},
{
"id": "mp-1661345",
"created_at": "2022-09-04T14:42:26.905761Z",
"structure_string": "Li2 Fe2 P6 O18\n1.0\n6.563403 -0.110230 -0.013863\n-3.377085 5.848778 0.000001\n0.006287 0.003377 9.806232\nLi Fe P O\n2 2 6 18\ndirect\n0.682416 0.480627 0.526425 Li\n0.682690 0.201907 0.026462 Li\n0.326632 0.661292 0.996896 Fe\n0.326591 0.665715 0.496895 Fe\n0.037722 0.764474 0.748838 P\n0.244200 0.969231 0.243339 P\n0.037962 0.273328 0.248788 P\n0.244132 0.274899 0.743405 P\n0.721620 0.958643 0.752553 P\n0.721692 0.762989 0.252483 P\n0.074383 0.655221 0.871954 O\n0.012882 0.650583 0.612151 O\n0.373072 0.970552 0.115688 O\n0.329586 0.940813 0.378947 O\n0.013090 0.362538 0.112160 O\n0.074715 0.419117 0.371965 O\n0.329455 0.388724 0.878961 O\n0.373028 0.402417 0.615713 O\n0.570168 0.904993 0.628243 O\n0.621376 0.976877 0.886850 O\n0.239407 0.206005 0.243054 O\n0.239235 0.033256 0.743248 O\n0.621325 0.644467 0.386770 O\n0.570372 0.665330 0.128122 O\n0.799146 0.770152 0.773988 O\n0.966911 0.774328 0.221091 O\n0.799367 0.029062 0.273924 O\n0.966825 0.192460 0.721091 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.669951816409297,
"density_atomic": 0.07510915674700608,
"volume": 372.79076497042564,
"volume_molar": 8.017851645285646,
"formula_full": "Li2 Fe2 P6 O18",
"formula_reduced": "LiFe(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -212.94078609,
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"updated_at": "2021-11-28T01:35:46.761000Z",
"spacegroup": 9
},
{
"id": "mp-1224767",
"created_at": "2022-09-04T14:42:26.517522Z",
"structure_string": "Hf8 Ti2 Pb10 O30\n1.0\n5.871517 0.000000 0.000000\n2.882233 9.662933 0.000000\n2.790645 2.674033 12.460219\nHf Ti Pb O\n8 2 10 30\ndirect\n0.431564 0.296633 0.890760 Hf\n0.230867 0.898795 0.692116 Hf\n0.031542 0.496309 0.493079 Hf\n0.828853 0.097891 0.292878 Hf\n0.031680 0.996047 0.993169 Hf\n0.829248 0.597865 0.793022 Hf\n0.431078 0.796800 0.390823 Hf\n0.231462 0.398822 0.192302 Hf\n0.639230 0.696666 0.090682 Ti\n0.639133 0.196989 0.590380 Ti\n0.278668 0.644354 0.934354 Pb\n0.087854 0.242093 0.726985 Pb\n0.876995 0.845858 0.530556 Pb\n0.674153 0.446707 0.329001 Pb\n0.477694 0.037820 0.130265 Pb\n0.674121 0.946854 0.828949 Pb\n0.477274 0.538433 0.629898 Pb\n0.278815 0.143902 0.434756 Pb\n0.087654 0.742404 0.226802 Pb\n0.876389 0.345758 0.030962 Pb\n0.986046 0.264621 0.236635 O\n0.782159 0.854065 0.039935 O\n0.587795 0.463395 0.838531 O\n0.391588 0.064876 0.635998 O\n0.188933 0.660699 0.437407 O\n0.903351 0.028560 0.153516 O\n0.700944 0.632870 0.958930 O\n0.505929 0.229182 0.749118 O\n0.302267 0.830276 0.551811 O\n0.100940 0.430520 0.351864 O\n0.110456 0.958215 0.360562 O\n0.898600 0.564010 0.155818 O\n0.710200 0.154736 0.960929 O\n0.510343 0.759668 0.760282 O\n0.315415 0.354422 0.559952 O\n0.689044 0.168798 0.446995 O\n0.493344 0.766582 0.236850 O\n0.289312 0.368843 0.039038 O\n0.088513 0.967898 0.839595 O\n0.890914 0.566152 0.640776 O\n0.497967 0.234114 0.247844 O\n0.303173 0.829741 0.047552 O\n0.097525 0.432768 0.847736 O\n0.887045 0.040398 0.643862 O\n0.697565 0.629625 0.448165 O\n0.613114 0.950520 0.363874 O\n0.415761 0.552715 0.160615 O\n0.214710 0.148000 0.962855 O\n0.011220 0.752503 0.761802 O\n0.805554 0.342227 0.563415 O\n",
"nsites": 50,
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"O"
],
"chemical_system": "Hf-O-Pb-Ti",
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"density_atomic": 0.07072696754626198,
"volume": 706.9439244273462,
"volume_molar": 8.514631644656564,
"formula_full": "Hf8 Ti2 Pb10 O30",
"formula_reduced": "Hf4Ti(PbO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -427.48436534000007,
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"updated_at": "2021-11-28T01:35:50.773000Z",
"spacegroup": 1
},
{
"id": "mp-862765",
"created_at": "2022-09-04T14:42:26.518451Z",
"structure_string": "Li1 Gd2 Ir1\n1.0\n0.010143 3.505852 3.513266\n3.509058 0.007231 3.516172\n3.509746 3.509453 0.006530\nLi Gd Ir\n1 2 1\ndirect\n0.750031 0.750016 0.749952 Li\n0.999711 0.000075 0.999856 Gd\n0.500262 0.500079 0.500033 Gd\n0.249996 0.249830 0.250159 Ir\n",
"nsites": 4,
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"elements": [
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"Gd",
"Ir"
],
"chemical_system": "Gd-Ir-Li",
"density": 9.89086723823798,
"density_atomic": 0.046384321683085386,
"volume": 86.23603525625447,
"volume_molar": 12.983138572437177,
"formula_full": "Li1 Gd2 Ir1",
"formula_reduced": "LiGd2Ir",
"formula_anonymous": "ABC2",
"energy": -40.98498217,
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"updated_at": "2021-11-28T01:35:47.788000Z",
"spacegroup": 225
},
{
"id": "mp-1204549",
"created_at": "2022-09-04T14:42:26.523878Z",
"structure_string": "Er16 B4 Cl4 O28\n1.0\n8.008021 0.000000 0.000000\n0.000000 8.547416 0.000000\n0.000000 6.049816 10.588018\nEr B Cl O\n16 4 4 28\ndirect\n0.624995 0.797817 0.221031 Er\n0.875005 0.797817 0.721031 Er\n0.375005 0.202183 0.778969 Er\n0.124995 0.202183 0.278969 Er\n0.617827 0.424506 0.908903 Er\n0.882173 0.424506 0.408903 Er\n0.382173 0.575494 0.091097 Er\n0.117827 0.575494 0.591097 Er\n0.638550 0.569549 0.581013 Er\n0.861450 0.569549 0.081013 Er\n0.361450 0.430451 0.418987 Er\n0.138550 0.430451 0.918987 Er\n0.614430 0.181906 0.279460 Er\n0.885570 0.181906 0.779460 Er\n0.385570 0.818094 0.720540 Er\n0.114430 0.818094 0.220540 Er\n0.868786 0.868332 0.414310 B\n0.631214 0.868332 0.914310 B\n0.131214 0.131668 0.585690 B\n0.368786 0.131668 0.085690 B\n0.850105 0.118460 0.031971 Cl\n0.649895 0.118460 0.531971 Cl\n0.149895 0.881540 0.968029 Cl\n0.350105 0.881540 0.468029 Cl\n0.622375 0.541428 0.402288 O\n0.877625 0.541428 0.902288 O\n0.377625 0.458572 0.597712 O\n0.122375 0.458572 0.097712 O\n0.636856 0.308398 0.775098 O\n0.863144 0.308398 0.275098 O\n0.363144 0.691602 0.224902 O\n0.136856 0.691602 0.724902 O\n0.617673 0.680074 0.716619 O\n0.882327 0.680074 0.216619 O\n0.382327 0.319926 0.283381 O\n0.117673 0.319926 0.783381 O\n0.621455 0.425182 0.093283 O\n0.878545 0.425182 0.593283 O\n0.378545 0.574818 0.906717 O\n0.121455 0.574818 0.406717 O\n0.889915 0.773249 0.544012 O\n0.610085 0.773249 0.044012 O\n0.110085 0.226751 0.455988 O\n0.389915 0.226751 0.955988 O\n0.003439 0.936794 0.334314 O\n0.496561 0.936794 0.834314 O\n0.996561 0.063206 0.665686 O\n0.503439 0.063206 0.165686 O\n0.709247 0.884748 0.366803 O\n0.790753 0.884748 0.866803 O\n0.290753 0.115252 0.633197 O\n0.209247 0.115252 0.133197 O\n",
"nsites": 52,
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"elements": [
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"Cl",
"O"
],
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"density": 7.5821992438145145,
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"volume": 724.7274577516796,
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"formula_full": "Er16 B4 Cl4 O28",
"formula_reduced": "Er4BClO7",
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"energy": -440.79776488,
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