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"results": [
{
"id": "mp-756235",
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"structure_string": "Ba3 Sr1 I8\n1.0\n-4.153090 4.153090 8.299813\n4.153090 -4.153090 8.299813\n4.153090 4.153090 -8.299813\nBa Sr I\n3 1 8\ndirect\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.877468 0.368023 0.000000 I\n0.368023 0.368023 0.490555 I\n0.631977 0.122532 0.000000 I\n0.122532 0.122532 0.490555 I\n0.877468 0.877468 0.509445 I\n0.368023 0.877468 0.000000 I\n0.122532 0.631977 0.000000 I\n0.631977 0.631977 0.509445 I\n",
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{
"id": "mp-755954",
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"structure_string": "Ba2 Sr4 I12\n1.0\n8.393095 0.000000 0.000000\n0.000000 7.713927 0.000000\n0.000000 6.628637 13.778021\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.601327 0.669827 0.256078 Sr\n0.101327 0.330173 0.243922 Sr\n0.898673 0.669827 0.756078 Sr\n0.398673 0.330173 0.743922 Sr\n0.324876 0.697903 0.094778 I\n0.807253 0.568221 0.093738 I\n0.425815 0.058355 0.264174 I\n0.925815 0.941645 0.235826 I\n0.307253 0.431779 0.406262 I\n0.824876 0.302097 0.405222 I\n0.175124 0.697903 0.594778 I\n0.692747 0.568221 0.593738 I\n0.074185 0.058355 0.764174 I\n0.574185 0.941645 0.735826 I\n0.192747 0.431779 0.906262 I\n0.675124 0.302097 0.905222 I\n",
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"spacegroup": 14
},
{
"id": "mp-772862",
"created_at": "2022-09-04T14:41:59.066734Z",
"structure_string": "Ba4 Sr8 I24\n1.0\n8.279898 0.000000 0.000000\n0.000000 8.503141 0.000000\n0.000000 1.050161 24.766628\nBa Sr I\n4 8 24\ndirect\n0.961455 0.833252 0.594038 Ba\n0.538545 0.833252 0.094038 Ba\n0.461455 0.166748 0.905962 Ba\n0.038545 0.166748 0.405962 Ba\n0.461849 0.767683 0.742969 Sr\n0.029904 0.661717 0.907234 Sr\n0.038151 0.767683 0.242969 Sr\n0.470096 0.661717 0.407234 Sr\n0.529904 0.338283 0.592766 Sr\n0.961849 0.232317 0.757031 Sr\n0.970096 0.338283 0.092766 Sr\n0.538151 0.232317 0.257031 Sr\n0.195048 0.954751 0.819875 I\n0.714227 0.895614 0.839665 I\n0.286351 0.861076 0.982058 I\n0.304952 0.954751 0.319875 I\n0.785773 0.895614 0.339665 I\n0.213649 0.861076 0.482058 I\n0.694497 0.632273 0.517135 I\n0.273427 0.595946 0.645516 I\n0.760797 0.535361 0.686834 I\n0.260797 0.464639 0.813166 I\n0.805503 0.632273 0.017135 I\n0.773427 0.404054 0.854484 I\n0.226573 0.595946 0.145516 I\n0.194497 0.367727 0.982865 I\n0.739203 0.535361 0.186834 I\n0.239203 0.464639 0.313166 I\n0.726573 0.404054 0.354484 I\n0.305503 0.367727 0.482865 I\n0.786351 0.138924 0.517942 I\n0.214227 0.104386 0.660335 I\n0.695048 0.045249 0.680125 I\n0.713649 0.138924 0.017942 I\n0.285773 0.104386 0.160335 I\n0.804952 0.045249 0.180125 I\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Ba-I-Sr",
"density": 4.091095549108812,
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"volume": 1743.6979156211194,
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"formula_full": "Ba4 Sr8 I24",
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"energy": -128.37399932,
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{
"id": "mp-569842",
"created_at": "2022-09-04T14:47:19.487452Z",
"structure_string": "Ba12 Si4 I8\n1.0\n0.000000 7.127015 14.926003\n5.111840 0.000000 14.926003\n5.111840 7.127015 0.000000\nBa Si I\n12 4 8\ndirect\n0.372150 0.945052 0.588196 Ba\n0.588196 0.094603 0.372150 Ba\n0.304948 0.877850 0.155397 Ba\n0.945052 0.372150 0.094603 Ba\n0.456941 0.043059 0.043059 Ba\n0.877850 0.304948 0.661804 Ba\n0.094603 0.588196 0.945052 Ba\n0.661804 0.155397 0.877850 Ba\n0.793059 0.206941 0.206941 Ba\n0.206941 0.793059 0.793059 Ba\n0.155397 0.661804 0.304948 Ba\n0.043059 0.456941 0.456941 Ba\n0.084173 0.084173 0.915827 Si\n0.915827 0.915827 0.084173 Si\n0.165827 0.165827 0.334173 Si\n0.334173 0.334173 0.165827 Si\n0.672649 0.672649 0.827351 I\n0.746007 0.746007 0.253993 I\n0.253993 0.253993 0.746007 I\n0.577351 0.577351 0.422649 I\n0.996007 0.996007 0.503993 I\n0.827351 0.827351 0.672649 I\n0.422649 0.422649 0.577351 I\n0.503993 0.503993 0.996007 I\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Ba-I-Si",
"density": 4.237719037712876,
"density_atomic": 0.022067482793676544,
"volume": 1087.5730695880375,
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"formula_full": "Ba12 Si4 I8",
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"energy": -86.85017093,
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"updated_at": "2021-11-28T01:38:05.487000Z",
"spacegroup": 70
},
{
"id": "mp-1214632",
"created_at": "2022-09-04T14:44:24.512768Z",
"structure_string": "Ba12 Sb4 I12\n1.0\n-7.131534 7.131534 7.131534\n7.131534 -7.131534 7.131534\n7.131534 7.131534 -7.131534\nBa Sb I\n12 4 12\ndirect\n0.486896 0.493448 0.243448 Ba\n0.750000 0.243448 0.256552 Ba\n0.750000 0.006552 0.493448 Ba\n0.243448 0.486896 0.493448 Ba\n0.256552 0.750000 0.243448 Ba\n0.013104 0.256552 0.006552 Ba\n0.006552 0.013104 0.256552 Ba\n0.493448 0.750000 0.006552 Ba\n0.493448 0.243448 0.486896 Ba\n0.006552 0.493448 0.750000 Ba\n0.256552 0.006552 0.013104 Ba\n0.243448 0.256552 0.750000 Ba\n0.250000 0.250000 0.250000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.250000 0.500000 Sb\n0.250000 0.500000 0.000000 Sb\n0.250000 0.749243 0.750757 I\n0.498485 0.499243 0.749243 I\n0.001515 0.750757 0.000757 I\n0.750757 0.250000 0.749243 I\n0.000757 0.001515 0.750757 I\n0.250000 0.000757 0.499243 I\n0.749243 0.498485 0.499243 I\n0.499243 0.250000 0.000757 I\n0.749243 0.750757 0.250000 I\n0.750757 0.000757 0.001515 I\n0.000757 0.499243 0.250000 I\n0.499243 0.749243 0.498485 I\n",
"nsites": 28,
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"density": 4.186607864318533,
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"volume": 1450.8043950056665,
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"formula_full": "Ba12 Sb4 I12",
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"spacegroup": 214
},
{
"id": "mp-1097360",
"created_at": "2022-09-04T14:39:12.014550Z",
"structure_string": "Ba2 Sb1 I1\n1.0\n-6.570421 6.712476 9.464604\n6.570421 -6.712476 9.464604\n6.570421 6.712476 -9.464604\nBa Sb I\n2 1 1\ndirect\n0.000000 0.234663 0.234663 Ba\n0.000000 0.765337 0.765337 Ba\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 I\n",
"nsites": 4,
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"density": 0.5204473212666996,
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"volume": 1669.6997528843688,
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"formula_full": "Ba2 Sb1 I1",
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"spacegroup": 71
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{
"id": "mp-14561",
"created_at": "2022-09-04T14:46:33.899813Z",
"structure_string": "Ba4 Si8 Ir8\n1.0\n6.774580 0.000000 0.000000\n0.000000 7.790510 0.000000\n0.000000 0.256007 7.973226\nBa Si Ir\n4 8 8\ndirect\n0.380931 0.001486 0.235478 Ba\n0.880931 0.498514 0.764522 Ba\n0.119069 0.501486 0.235478 Ba\n0.619069 0.998514 0.764522 Ba\n0.419503 0.370961 0.926630 Si\n0.148058 0.187092 0.563127 Si\n0.648058 0.312908 0.436873 Si\n0.851942 0.812908 0.436873 Si\n0.919503 0.129039 0.073370 Si\n0.580497 0.629039 0.073370 Si\n0.080497 0.870961 0.926630 Si\n0.351942 0.687092 0.563127 Si\n0.394745 0.386323 0.621524 Ir\n0.605255 0.613677 0.378476 Ir\n0.105255 0.886323 0.621524 Ir\n0.166814 0.169998 0.862631 Ir\n0.666814 0.330002 0.137369 Ir\n0.833186 0.830002 0.137369 Ir\n0.333186 0.669998 0.862631 Ir\n0.894745 0.113677 0.378476 Ir\n",
"nsites": 20,
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"elements": [
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"density": 9.122281954360286,
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"formula_full": "Ba4 Si8 Ir8",
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{
"id": "mp-631492",
"created_at": "2022-09-04T14:41:56.156563Z",
"structure_string": "Ba1 Sc1 Ir1\n1.0\n0.000000 3.416924 3.416924\n3.416924 0.000000 3.416924\n3.416924 3.416924 0.000000\nBa Sc Ir\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-9078",
"created_at": "2022-09-04T14:43:06.588250Z",
"structure_string": "Ba4 P4 Ir4\n1.0\n6.550922 0.000000 0.000000\n0.000000 6.550922 0.000000\n0.000000 0.000000 6.550922\nBa P Ir\n4 4 4\ndirect\n0.626288 0.373712 0.873712 Ba\n0.373712 0.873712 0.626288 Ba\n0.126288 0.126288 0.126288 Ba\n0.873712 0.626288 0.373712 Ba\n0.154162 0.345838 0.654162 P\n0.654162 0.154162 0.345838 P\n0.345838 0.654162 0.154162 P\n0.845838 0.845838 0.845838 P\n0.596699 0.903301 0.096699 Ir\n0.096699 0.596699 0.903301 Ir\n0.403301 0.403301 0.403301 Ir\n0.903301 0.096699 0.596699 Ir\n",
"nsites": 12,
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"elements": [
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"P",
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"density": 8.517820228285109,
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"volume": 281.1300600199344,
"volume_molar": 14.108373277560776,
"formula_full": "Ba4 P4 Ir4",
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{
"id": "mp-11169",
"created_at": "2022-09-04T14:48:15.472500Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n-1.995365 1.995365 6.396127\n1.995365 -1.995365 6.396127\n1.995365 1.995365 -6.396127\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648623 0.648623 0.000000 P\n0.351377 0.351377 0.000000 P\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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{
"id": "mp-1214509",
"created_at": "2022-09-04T14:42:02.494878Z",
"structure_string": "Ba6 Zr2 Ir4 O18\n1.0\n2.938515 -5.089658 0.000000\n2.938515 5.089658 0.000000\n0.000000 0.000000 14.582487\nBa Zr Ir O\n6 2 4 18\ndirect\n0.333333 0.666667 0.093225 Ba\n0.666667 0.333333 0.906775 Ba\n0.666667 0.333333 0.593225 Ba\n0.333333 0.666667 0.406775 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.661661 Ir\n0.666667 0.333333 0.338339 Ir\n0.666667 0.333333 0.161661 Ir\n0.333333 0.666667 0.838339 Ir\n0.169720 0.339440 0.582819 O\n0.830280 0.660560 0.417181 O\n0.660560 0.830280 0.582819 O\n0.830280 0.660560 0.082819 O\n0.339440 0.169720 0.417181 O\n0.169720 0.339440 0.917181 O\n0.169720 0.830280 0.582819 O\n0.339440 0.169720 0.082819 O\n0.830280 0.169720 0.417181 O\n0.660560 0.830280 0.917181 O\n0.830280 0.169720 0.082819 O\n0.169720 0.830280 0.917181 O\n0.509065 0.018131 0.250000 O\n0.490935 0.981869 0.750000 O\n0.981869 0.490935 0.250000 O\n0.018131 0.509065 0.750000 O\n0.509065 0.490935 0.250000 O\n0.490935 0.509065 0.750000 O\n",
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"density": 7.854643261470577,
"density_atomic": 0.06877698732840967,
"volume": 436.19241210363276,
"volume_molar": 8.75604034710668,
"formula_full": "Ba6 Zr2 Ir4 O18",
"formula_reduced": "Ba3ZrIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -230.36386732000005,
"energy_per_atom": -7.678795577333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.99786732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0366914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.515000Z",
"spacegroup": 194
},
{
"id": "mp-542939",
"created_at": "2022-09-04T14:40:34.782651Z",
"structure_string": "Ba6 Zn2 Ir4 O18\n1.0\n2.929901 -5.074738 0.000000\n2.929901 5.074738 0.000000\n0.000000 0.000000 14.478138\nBa Zn Ir O\n6 2 4 18\ndirect\n0.333333 0.666667 0.912786 Ba\n0.666667 0.333333 0.087214 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.587214 Ba\n0.666667 0.333333 0.412786 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.343411 Ir\n0.666667 0.333333 0.656589 Ir\n0.333333 0.666667 0.156589 Ir\n0.666667 0.333333 0.843411 Ir\n0.514955 0.485045 0.750000 O\n0.657768 0.828884 0.082855 O\n0.171116 0.342232 0.082855 O\n0.485045 0.970089 0.250000 O\n0.657768 0.828884 0.417145 O\n0.828884 0.657768 0.582855 O\n0.342232 0.171116 0.917145 O\n0.514955 0.029911 0.750000 O\n0.171116 0.828884 0.417145 O\n0.828884 0.171116 0.582855 O\n0.828884 0.171116 0.917145 O\n0.171116 0.342232 0.417145 O\n0.342232 0.171116 0.582855 O\n0.970089 0.485045 0.750000 O\n0.828884 0.657768 0.917145 O\n0.171116 0.828884 0.082855 O\n0.029911 0.514955 0.250000 O\n0.485045 0.514955 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O-Zn",
"density": 7.758709239984306,
"density_atomic": 0.06968061513563917,
"volume": 430.5358088702644,
"volume_molar": 8.64249081079063,
"formula_full": "Ba6 Zn2 Ir4 O18",
"formula_reduced": "Ba3ZnIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -201.84208238,
"energy_per_atom": -6.728069412666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.47608238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.770684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.806000Z",
"spacegroup": 194
}
]
}