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{
"id": "mp-1079054",
"created_at": "2022-09-04T14:40:21.653536Z",
"structure_string": "Ca2 Ir2 O6\n1.0\n1.832697 -6.281071 0.000000\n1.832697 6.281071 0.000000\n0.000000 0.000000 5.591699\nCa Ir O\n2 2 6\ndirect\n0.698365 0.301635 0.750000 Ca\n0.301635 0.698365 0.250000 Ca\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.504602 0.495398 0.750000 O\n0.495398 0.504602 0.250000 O\n0.848635 0.151365 0.001721 O\n0.151365 0.848635 0.998279 O\n0.848635 0.151365 0.498279 O\n0.151365 0.848635 0.501721 O\n",
"nsites": 10,
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"elements": [
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"Ir",
"O"
],
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"density": 7.230919094170888,
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"volume": 128.73544915681154,
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"formula_full": "Ca2 Ir2 O6",
"formula_reduced": "CaIrO3",
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"energy": -69.1619666,
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"spacegroup": 63
},
{
"id": "mp-1209092",
"created_at": "2022-09-04T14:40:21.655326Z",
"structure_string": "S4 N4 O12 F4\n1.0\n0.000000 -6.214615 0.000000\n-9.350694 0.000000 0.000000\n0.000000 0.000000 -7.858055\nS N O F\n4 4 12 4\ndirect\n0.750000 0.917986 0.806748 S\n0.250000 0.082014 0.193252 S\n0.250000 0.582014 0.306748 S\n0.750000 0.417986 0.693252 S\n0.750000 0.824347 0.335902 N\n0.250000 0.175653 0.664098 N\n0.250000 0.675653 0.835902 N\n0.750000 0.324347 0.164098 N\n0.750000 0.811359 0.941344 O\n0.250000 0.188641 0.058656 O\n0.250000 0.688641 0.441344 O\n0.750000 0.311359 0.558656 O\n0.946246 0.918761 0.705464 O\n0.053754 0.081239 0.294536 O\n0.053754 0.581239 0.205464 O\n0.446246 0.081239 0.294536 O\n0.946246 0.418761 0.794536 O\n0.553754 0.918761 0.705464 O\n0.553754 0.418761 0.794536 O\n0.446246 0.581239 0.205464 O\n0.750000 0.567882 0.595991 F\n0.250000 0.432118 0.404009 F\n0.250000 0.932118 0.095991 F\n0.750000 0.067882 0.904009 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"S",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-S",
"density": 1.6446626336458425,
"density_atomic": 0.05255791201764663,
"volume": 456.63914487207666,
"volume_molar": 11.458105028940325,
"formula_full": "S4 N4 O12 F4",
"formula_reduced": "SNO3F",
"formula_anonymous": "ABCD3",
"energy": -127.60728469,
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"band_gap": 0.2695000000000003,
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"is_magnetic": true,
"total_magnetization": 8.0001363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.858000Z",
"spacegroup": 62
},
{
"id": "mp-21383",
"created_at": "2022-09-04T14:40:21.657023Z",
"structure_string": "Eu1 Si2 Rh2\n1.0\n-2.073562 2.073562 5.165543\n2.073562 -2.073562 5.165543\n2.073562 2.073562 -5.165543\nEu Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.629415 0.629415 0.000000 Si\n0.370585 0.370585 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Si",
"Rh"
],
"chemical_system": "Eu-Rh-Si",
"density": 7.737181140003653,
"density_atomic": 0.05628076358609733,
"volume": 88.84030139980399,
"volume_molar": 10.700176003808895,
"formula_full": "Eu1 Si2 Rh2",
"formula_reduced": "Eu(SiRh)2",
"formula_anonymous": "AB2C2",
"energy": -40.73438985,
"energy_per_atom": -8.14687797,
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"energy_uncorrected": -40.87638985,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.323000Z",
"spacegroup": 139
},
{
"id": "mp-780102",
"created_at": "2022-09-04T14:40:21.665008Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.860480 0.000000 0.000000\n-1.721647 8.048136 0.000000\n-2.017392 -3.960558 7.940260\nLi Mn B O\n4 6 6 18\ndirect\n0.949458 0.609180 0.267763 Li\n0.749744 0.052086 0.057269 Li\n0.050542 0.390820 0.732237 Li\n0.250256 0.947914 0.942731 Li\n0.856127 0.613913 0.615796 Mn\n0.755925 0.999679 0.684449 Mn\n0.143873 0.386087 0.384204 Mn\n0.244075 0.000321 0.315551 Mn\n0.559728 0.306035 0.930770 Mn\n0.440272 0.693965 0.069230 Mn\n0.789624 0.051788 0.393084 B\n0.893222 0.648367 0.969101 B\n0.106778 0.351633 0.030899 B\n0.210376 0.948212 0.606916 B\n0.431860 0.701286 0.731446 B\n0.568140 0.298714 0.268554 B\n0.826789 0.535068 0.800608 O\n0.787838 0.446932 0.361290 O\n0.754362 0.595037 0.060498 O\n0.876105 0.140650 0.564803 O\n0.939509 0.087041 0.299459 O\n0.896605 0.194607 0.945316 O\n0.212162 0.553068 0.638710 O\n0.060491 0.912959 0.700541 O\n0.173211 0.464932 0.199392 O\n0.123895 0.859350 0.435197 O\n0.245638 0.404963 0.939502 O\n0.103395 0.805393 0.054684 O\n0.450550 0.072093 0.696117 O\n0.419938 0.257127 0.359713 O\n0.503055 0.191281 0.099382 O\n0.580062 0.742873 0.640287 O\n0.549450 0.927907 0.303883 O\n0.496945 0.808719 0.900618 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1491661500818218,
"density_atomic": 0.09078533465597699,
"volume": 374.50982726274015,
"volume_molar": 6.633384987586785,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.65103241,
"energy_per_atom": -8.107383306176471,
"energy_above_hull": null,
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"energy_uncorrected": -253.27703241,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.080000Z",
"spacegroup": 2
},
{
"id": "mp-1185655",
"created_at": "2022-09-04T14:40:21.698584Z",
"structure_string": "Mg149 Zr1\n1.0\n13.786960 -7.959908 -0.000000\n0.000000 15.919819 0.000000\n0.000000 0.000000 15.598440\nMg Zr\n149 1\ndirect\n0.601405 0.000144 -0.000000 Mg\n0.398740 0.000145 -0.000000 Mg\n0.197298 0.198826 -0.000000 Mg\n0.001529 0.198826 -0.000000 Mg\n0.599790 0.199580 -0.000000 Mg\n0.799636 0.200364 -0.000000 Mg\n0.400728 0.200364 -0.000000 Mg\n0.999855 0.398595 -0.000000 Mg\n0.398740 0.398595 -0.000000 Mg\n0.599790 0.400209 -0.000000 Mg\n0.800420 0.400209 -0.000000 Mg\n0.200560 0.401119 -0.000000 Mg\n0.799636 0.599272 -0.000000 Mg\n0.199987 0.599994 -0.000000 Mg\n0.400006 0.599994 -0.000000 Mg\n0.601405 0.601261 -0.000000 Mg\n0.999855 0.601261 -0.000000 Mg\n0.598882 0.799440 -0.000000 Mg\n0.200560 0.799440 -0.000000 Mg\n0.400006 0.800013 -0.000000 Mg\n0.001529 0.802703 -0.000000 Mg\n0.801174 0.802703 -0.000000 Mg\n0.197298 0.998471 -0.000000 Mg\n0.801174 0.998471 -0.000000 Mg\n0.066059 0.132119 0.164656 Mg\n0.066059 0.933940 0.164656 Mg\n0.867881 0.933940 0.164656 Mg\n0.265325 0.132662 0.165239 Mg\n0.867338 0.132662 0.165239 Mg\n0.867338 0.734675 0.165239 Mg\n0.666667 0.333333 0.166207 Mg\n0.465877 0.133078 0.166624 Mg\n0.667202 0.133078 0.166624 Mg\n0.866922 0.332798 0.166624 Mg\n0.465877 0.332798 0.166624 Mg\n0.866922 0.534123 0.166624 Mg\n0.667202 0.534123 0.166624 Mg\n0.066676 0.533338 0.166742 Mg\n0.466662 0.533338 0.166742 Mg\n0.466662 0.933324 0.166742 Mg\n0.266775 0.334393 0.167035 Mg\n0.067618 0.334393 0.167035 Mg\n0.067618 0.733225 0.167035 Mg\n0.665607 0.733225 0.167035 Mg\n0.665607 0.932382 0.167035 Mg\n0.266775 0.932383 0.167035 Mg\n0.266943 0.533885 0.167081 Mg\n0.466115 0.733057 0.167081 Mg\n0.266943 0.733057 0.167081 Mg\n0.800059 0.999823 0.332245 Mg\n0.199764 0.999824 0.332245 Mg\n0.199764 0.199941 0.332245 Mg\n0.000177 0.199941 0.332245 Mg\n0.000177 0.800236 0.332245 Mg\n0.800059 0.800236 0.332245 Mg\n0.599969 0.199940 0.333014 Mg\n0.599969 0.400030 0.333014 Mg\n0.800061 0.400031 0.333014 Mg\n0.800067 0.199933 0.333189 Mg\n0.399866 0.199933 0.333189 Mg\n0.800067 0.600134 0.333189 Mg\n0.400032 0.000093 0.333322 Mg\n0.600060 0.000093 0.333322 Mg\n0.999907 0.399939 0.333322 Mg\n0.400032 0.399940 0.333322 Mg\n0.600060 0.599968 0.333322 Mg\n0.999907 0.599969 0.333322 Mg\n0.199901 0.599951 0.333744 Mg\n0.400049 0.599951 0.333744 Mg\n0.400049 0.800099 0.333744 Mg\n0.200258 0.400516 0.333956 Mg\n0.599485 0.799742 0.333956 Mg\n0.200258 0.799742 0.333956 Mg\n-0.000000 0.000000 0.334217 Mg\n0.266487 0.133244 0.500000 Mg\n0.866756 0.133244 0.500000 Mg\n0.066743 0.133487 0.500000 Mg\n0.466993 0.134200 0.500000 Mg\n0.667207 0.134200 0.500000 Mg\n0.466993 0.332793 0.500000 Mg\n0.865800 0.332793 0.500000 Mg\n0.066515 0.333086 0.500000 Mg\n0.266571 0.333086 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.865800 0.533007 0.500000 Mg\n0.667207 0.533007 0.500000 Mg\n0.065776 0.532888 0.500000 Mg\n0.467112 0.532888 0.500000 Mg\n0.266539 0.533079 0.500000 Mg\n0.666915 0.733429 0.500000 Mg\n0.066515 0.733429 0.500000 Mg\n0.466921 0.733460 0.500000 Mg\n0.266539 0.733461 0.500000 Mg\n0.866756 0.733513 0.500000 Mg\n0.866512 0.933256 0.500000 Mg\n0.066743 0.933257 0.500000 Mg\n0.266571 0.933485 0.500000 Mg\n0.666915 0.933486 0.500000 Mg\n0.467112 0.934224 0.500000 Mg\n-0.000000 0.000000 0.665783 Mg\n0.200258 0.400516 0.666044 Mg\n0.599485 0.799742 0.666044 Mg\n0.200258 0.799742 0.666044 Mg\n0.199901 0.599951 0.666256 Mg\n0.400049 0.599951 0.666256 Mg\n0.400049 0.800099 0.666256 Mg\n0.400032 0.000093 0.666678 Mg\n0.600060 0.000093 0.666678 Mg\n0.999907 0.399939 0.666678 Mg\n0.400032 0.399940 0.666678 Mg\n0.600060 0.599968 0.666678 Mg\n0.999907 0.599969 0.666678 Mg\n0.800067 0.199933 0.666811 Mg\n0.399866 0.199933 0.666811 Mg\n0.800067 0.600134 0.666811 Mg\n0.599969 0.199940 0.666986 Mg\n0.599969 0.400030 0.666986 Mg\n0.800061 0.400031 0.666986 Mg\n0.800059 0.999823 0.667755 Mg\n0.199764 0.999824 0.667755 Mg\n0.199764 0.199941 0.667755 Mg\n0.000177 0.199941 0.667755 Mg\n0.000177 0.800236 0.667755 Mg\n0.800059 0.800236 0.667755 Mg\n0.266943 0.533885 0.832919 Mg\n0.466115 0.733057 0.832919 Mg\n0.266943 0.733057 0.832919 Mg\n0.266775 0.334393 0.832964 Mg\n0.067618 0.334393 0.832964 Mg\n0.067618 0.733225 0.832964 Mg\n0.665607 0.733225 0.832964 Mg\n0.665607 0.932382 0.832964 Mg\n0.266775 0.932383 0.832964 Mg\n0.066676 0.533338 0.833258 Mg\n0.466662 0.533338 0.833258 Mg\n0.466662 0.933324 0.833258 Mg\n0.465877 0.133078 0.833376 Mg\n0.667202 0.133078 0.833376 Mg\n0.866922 0.332798 0.833376 Mg\n0.465877 0.332798 0.833376 Mg\n0.866922 0.534123 0.833376 Mg\n0.667202 0.534123 0.833376 Mg\n0.666667 0.333333 0.833793 Mg\n0.265325 0.132662 0.834761 Mg\n0.867338 0.132662 0.834761 Mg\n0.867338 0.734675 0.834761 Mg\n0.066059 0.132119 0.835344 Mg\n0.066059 0.933940 0.835344 Mg\n0.867881 0.933940 0.835344 Mg\n-0.000000 0.000000 -0.000000 Zr\n",
"nsites": 150,
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"elements": [
"Mg",
"Zr"
],
"chemical_system": "Mg-Zr",
"density": 1.8007255272164067,
"density_atomic": 0.04381304635063054,
"volume": 3423.6377630436386,
"volume_molar": 13.74508568020021,
"formula_full": "Mg149 Zr1",
"formula_reduced": "Mg149Zr",
"formula_anonymous": "AB149",
"energy": -250.18809215,
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"updated_at": "2021-11-28T01:34:54.090000Z",
"spacegroup": 187
},
{
"id": "mp-1198471",
"created_at": "2022-09-04T14:40:21.700670Z",
"structure_string": "Sr2 I4 O30\n1.0\n6.230150 0.000000 0.000000\n0.428666 10.665526 0.000000\n1.775760 0.806956 10.644980\nSr I O\n2 4 30\ndirect\n0.159043 0.900112 0.235450 Sr\n0.840957 0.099888 0.764550 Sr\n0.266386 0.856183 0.541912 I\n0.733614 0.143817 0.458088 I\n0.291123 0.252550 0.969752 I\n0.708877 0.747450 0.030248 I\n0.033064 0.526523 0.687960 O\n0.966936 0.473477 0.312040 O\n0.090033 0.768439 0.465364 O\n0.909967 0.231561 0.534636 O\n0.102202 0.954574 0.649573 O\n0.897798 0.045426 0.350427 O\n0.557941 0.620933 0.359743 O\n0.442059 0.379067 0.640257 O\n0.439646 0.754120 0.622642 O\n0.560354 0.245880 0.377358 O\n0.399803 0.949988 0.406538 O\n0.600197 0.050012 0.593462 O\n0.487617 0.179236 0.849698 O\n0.512383 0.820764 0.150302 O\n0.262096 0.112934 0.088450 O\n0.737904 0.887066 0.911550 O\n0.517248 0.314500 0.049746 O\n0.482752 0.685500 0.950254 O\n0.146046 0.363616 0.090921 O\n0.853954 0.636384 0.909079 O\n0.346476 0.422122 0.899190 O\n0.653524 0.577878 0.100810 O\n0.051256 0.232477 0.894761 O\n0.948744 0.767523 0.105239 O\n0.152176 0.485442 0.329835 O\n0.847824 0.514558 0.670165 O\n0.736448 0.619321 0.391517 O\n0.263552 0.380679 0.608483 O\n0.907821 0.019783 0.996837 O\n0.092179 0.980217 0.003163 O\n",
"nsites": 36,
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"elements": [
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"I",
"O"
],
"chemical_system": "I-O-Sr",
"density": 2.729878910795771,
"density_atomic": 0.05089520513460184,
"volume": 707.3357874242043,
"volume_molar": 11.832432434594436,
"formula_full": "Sr2 I4 O30",
"formula_reduced": "SrI2O15",
"formula_anonymous": "AB2C15",
"energy": -167.06995885,
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"updated_at": "2021-11-28T01:35:06.433000Z",
"spacegroup": 2
},
{
"id": "mp-2735",
"created_at": "2022-09-04T14:40:26.106022Z",
"structure_string": "Pa1 O1\n1.0\n0.000000 2.468952 2.468952\n2.468952 0.000000 2.468952\n2.468952 2.468952 0.000000\nPa O\n1 1\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 O\n",
"nsites": 2,
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"formula_full": "Pa1 O1",
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},
{
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