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{
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{
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"formula_full": "Ba6 Pr2 B18 O36",
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{
"id": "mp-1175110",
"created_at": "2022-09-04T14:47:25.778239Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.908895 0.000000 0.000000\n0.000000 5.956859 0.000000\n0.000000 2.824964 12.442913\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.485708 0.015037 Li\n0.000000 0.673056 0.167802 Li\n0.000000 0.324785 0.836824 Li\n0.500000 0.166163 0.667911 Li\n0.000000 0.004130 0.496169 Li\n0.500000 0.849112 0.320886 Li\n0.000000 0.159904 0.168785 Li\n0.500000 0.999291 0.007290 Mn\n0.000000 0.499191 0.498794 Mn\n0.500000 0.331736 0.315636 Co\n0.500000 0.667645 0.672209 Co\n0.000000 0.835804 0.831577 Co\n0.000000 0.778169 0.996858 O\n0.500000 0.922063 0.154079 O\n0.500000 0.591795 0.826844 O\n0.000000 0.433965 0.657071 O\n0.500000 0.282905 0.500020 O\n0.000000 0.102031 0.337317 O\n0.000000 0.219070 0.000080 O\n0.500000 0.419307 0.173629 O\n0.500000 0.066421 0.841000 O\n0.000000 0.904238 0.664812 O\n0.500000 0.719520 0.503819 O\n0.000000 0.563990 0.345549 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-1235326",
"created_at": "2022-09-04T14:47:25.842397Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.643779 2.287479 2.312236\n2.311238 -4.683517 7.024361\n4.645026 2.297661 2.304650\nLi Mn Cd O\n1 9 1 10\ndirect\n0.112338 0.999518 0.388923 Li\n0.493309 0.398840 0.302911 Mn\n0.008593 0.000231 0.948816 Mn\n0.551553 0.003902 0.491385 Mn\n0.998594 0.604742 0.206659 Mn\n0.988659 0.240112 0.393797 Mn\n0.502628 0.201810 0.896386 Mn\n0.492844 0.595173 0.703106 Mn\n0.999093 0.382244 0.821790 Mn\n0.991292 0.743940 0.633879 Mn\n0.502489 0.807003 0.093242 Cd\n0.767521 0.033457 0.238138 O\n0.742384 0.410015 0.048913 O\n0.751234 0.201615 0.648697 O\n0.753248 0.573648 0.472840 O\n0.250390 0.184734 0.155174 O\n0.218508 0.801454 0.379834 O\n0.770533 0.800747 0.830565 O\n0.246455 0.035133 0.715187 O\n0.251609 0.409686 0.548452 O\n0.237677 0.571996 0.962258 O\n",
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{
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"created_at": "2022-09-04T14:47:25.399149Z",
"structure_string": "Na1 Sr1 Mg14\n1.0\n6.642655 0.084127 0.000000\n-3.248471 5.626516 0.000000\n0.000000 0.000000 10.700063\nNa Sr Mg\n1 1 14\ndirect\n0.168808 0.334403 0.125000 Na\n0.164662 0.832330 0.125000 Sr\n0.165080 0.332540 0.625000 Mg\n0.165275 0.832637 0.625000 Mg\n0.662870 0.336046 0.125000 Mg\n0.667179 0.333000 0.625000 Mg\n0.662870 0.826823 0.125000 Mg\n0.667179 0.834178 0.625000 Mg\n0.340911 0.172758 0.390213 Mg\n0.340911 0.172758 0.859787 Mg\n0.340911 0.668155 0.390213 Mg\n0.340911 0.668155 0.859787 Mg\n0.830414 0.165207 0.375321 Mg\n0.830414 0.165207 0.874679 Mg\n0.825802 0.662902 0.384237 Mg\n0.825802 0.662902 0.865763 Mg\n",
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{
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"structure_string": "Ba2 Y1 Cu3 O6\n1.0\n3.886234 0.000000 0.000000\n0.000000 3.911377 0.000000\n0.000000 0.000000 11.840840\nBa Y Cu O\n2 1 3 6\ndirect\n0.500000 0.500000 0.823472 Ba\n0.500000 0.500000 0.168742 Ba\n0.500000 0.500000 0.513326 Y\n0.000000 0.000000 0.645310 Cu\n0.000000 0.000000 0.345553 Cu\n0.000000 0.000000 0.002056 Cu\n0.000000 0.500000 0.003646 O\n0.500000 0.000000 0.625725 O\n0.500000 0.000000 0.381785 O\n0.000000 0.500000 0.601891 O\n0.000000 0.000000 0.840962 O\n0.000000 0.000000 0.169183 O\n",
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{
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{
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{
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{
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"nelements": 3,
"elements": [
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"Hg",
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],
"chemical_system": "As-Hg-Li",
"density": 0.5522133944691093,
"density_atomic": 0.004596517396652318,
"volume": 870.2240533046242,
"volume_molar": 131.01529354345476,
"formula_full": "Li2 Hg1 As1",
"formula_reduced": "Li2HgAs",
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"energy_uncorrected": -6.22249703,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:05.715000Z",
"spacegroup": 71
},
{
"id": "mp-1016848",
"created_at": "2022-09-04T14:47:25.468296Z",
"structure_string": "Sr1 Ir1 O3\n1.0\n3.998048 0.000000 0.000000\n0.000000 3.998048 0.000000\n0.000000 0.000000 3.998048\nSr Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ir-O-Sr",
"density": 8.518451756735805,
"density_atomic": 0.07823948672085891,
"volume": 63.90634971621028,
"volume_molar": 7.6970606689760865,
"formula_full": "Sr1 Ir1 O3",
"formula_reduced": "SrIrO3",
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"updated_at": "2021-11-28T01:38:10.049000Z",
"spacegroup": 221
},
{
"id": "mp-1247512",
"created_at": "2022-09-04T14:47:25.892984Z",
"structure_string": "Mo4 W4 N12\n1.0\n5.955324 0.069711 -0.057745\n-2.169950 7.481542 -0.039860\n-1.978170 -2.399377 6.689076\nMo W N\n4 4 12\ndirect\n0.165252 0.426101 0.770193 Mo\n0.834748 0.573899 0.229807 Mo\n0.172490 0.101299 0.443042 Mo\n0.827510 0.898701 0.556958 Mo\n0.764754 0.841733 0.921003 W\n0.235246 0.158267 0.078997 W\n0.737063 0.194647 0.338944 W\n0.262937 0.805353 0.661056 W\n0.402911 0.056866 0.300407 N\n0.597089 0.943134 0.699593 N\n0.863690 0.658320 0.023992 N\n0.136310 0.341680 0.976008 N\n0.906808 0.072198 0.154099 N\n0.093192 0.927802 0.845901 N\n0.161651 0.620083 0.413602 N\n0.838349 0.379917 0.586398 N\n0.598341 0.316469 0.141975 N\n0.401659 0.683531 0.858025 N\n0.644855 0.714936 0.319589 N\n0.355145 0.285064 0.680411 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mo-N-W",
"density": 7.188938802241885,
"density_atomic": 0.067266606500569,
"volume": 297.3243491899777,
"volume_molar": 8.952645410987188,
"formula_full": "Mo4 W4 N12",
"formula_reduced": "MoWN3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:10.513000Z",
"spacegroup": 2
}
]
}