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{
"id": "mp-760083",
"created_at": "2022-09-04T14:43:58.857738Z",
"structure_string": "Sr10 Nb10 O32\n1.0\n4.048352 0.000000 0.000000\n0.000000 5.749999 0.000000\n0.000000 0.000000 33.200853\nSr Nb O\n10 10 32\ndirect\n0.000000 0.023693 0.529688 Sr\n0.000000 0.074811 0.751402 Sr\n0.000000 0.569430 0.664695 Sr\n0.000000 0.564903 0.841859 Sr\n0.000000 0.129277 0.967636 Sr\n0.500000 0.629277 0.032364 Sr\n0.500000 0.064903 0.158141 Sr\n0.500000 0.574811 0.248598 Sr\n0.500000 0.069430 0.335305 Sr\n0.500000 0.523693 0.470312 Sr\n0.000000 0.099519 0.072957 Nb\n0.000000 0.574864 0.159335 Nb\n0.000000 0.074161 0.248066 Nb\n0.000000 0.045073 0.423484 Nb\n0.000000 0.564382 0.338033 Nb\n0.500000 0.545073 0.576516 Nb\n0.500000 0.064382 0.661967 Nb\n0.500000 0.574161 0.751934 Nb\n0.500000 0.074864 0.840665 Nb\n0.500000 0.599519 0.927043 Nb\n0.000000 0.363274 0.040170 O\n0.000000 0.278932 0.128990 O\n0.000000 0.880133 0.029792 O\n0.000000 0.799144 0.117449 O\n0.000000 0.362461 0.212915 O\n0.000000 0.296850 0.296595 O\n0.000000 0.854500 0.200680 O\n0.000000 0.328225 0.381048 O\n0.000000 0.794542 0.286604 O\n0.000000 0.264436 0.466545 O\n0.000000 0.864796 0.370442 O\n0.000000 0.785457 0.458216 O\n0.000000 0.074449 0.666107 O\n0.000000 0.066614 0.834400 O\n0.000000 0.573674 0.751570 O\n0.000000 0.573029 0.919655 O\n0.500000 0.073029 0.080345 O\n0.500000 0.566614 0.165600 O\n0.500000 0.073674 0.248430 O\n0.500000 0.574449 0.333893 O\n0.500000 0.285457 0.541784 O\n0.500000 0.764436 0.533455 O\n0.500000 0.294542 0.713396 O\n0.500000 0.828225 0.618952 O\n0.500000 0.364796 0.629558 O\n0.500000 0.796850 0.703405 O\n0.500000 0.862461 0.787085 O\n0.500000 0.354500 0.799320 O\n0.500000 0.299144 0.882551 O\n0.500000 0.778932 0.871010 O\n0.500000 0.380133 0.970208 O\n0.500000 0.863274 0.959830 O\n",
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"volume": 772.8501185457325,
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"formula_full": "Sr10 Nb10 O32",
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{
"id": "mp-1204597",
"created_at": "2022-09-04T14:43:58.833605Z",
"structure_string": "La4 Tm11 S22\n1.0\n1.977619 19.584355 0.000000\n-1.977619 19.584355 0.000000\n0.000000 0.275295 11.330403\nLa Tm S\n4 11 22\ndirect\n0.104044 0.104044 0.987585 La\n0.895956 0.895956 0.012415 La\n0.367168 0.367168 0.652080 La\n0.632832 0.632832 0.347920 La\n0.797735 0.797735 0.941942 Tm\n0.202265 0.202265 0.058058 Tm\n0.462107 0.462107 0.729021 Tm\n0.537893 0.537893 0.270979 Tm\n0.657712 0.657712 0.698748 Tm\n0.342288 0.342288 0.301252 Tm\n0.263787 0.263787 0.647997 Tm\n0.736213 0.736213 0.352003 Tm\n0.069286 0.069286 0.639274 Tm\n0.930714 0.930714 0.360726 Tm\n0.000000 0.000000 0.000000 Tm\n0.086719 0.086719 0.248359 S\n0.913281 0.913281 0.751641 S\n0.189433 0.189433 0.307945 S\n0.810567 0.810567 0.692055 S\n0.279984 0.279984 0.409767 S\n0.720016 0.720016 0.590233 S\n0.445748 0.445748 0.504509 S\n0.554252 0.554252 0.495491 S\n0.134388 0.134388 0.548581 S\n0.865612 0.865612 0.451419 S\n0.592865 0.592865 0.785831 S\n0.407135 0.407135 0.214169 S\n0.453787 0.453787 0.968345 S\n0.546213 0.546213 0.031655 S\n0.350065 0.350065 0.908965 S\n0.649935 0.649935 0.091035 S\n0.168686 0.168686 0.847300 S\n0.831314 0.831314 0.152700 S\n0.007752 0.007752 0.760854 S\n0.992248 0.992248 0.239146 S\n0.255453 0.255453 0.880958 S\n0.744547 0.744547 0.119042 S\n",
"nsites": 37,
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"elements": [
"La",
"Tm",
"S"
],
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"density": 5.9017786357508175,
"density_atomic": 0.04215746348164722,
"volume": 877.6619118962775,
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"formula_full": "La4 Tm11 S22",
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},
{
"id": "mp-978522",
"created_at": "2022-09-04T14:43:58.867462Z",
"structure_string": "Sm1 Y1 Ir2\n1.0\n0.000000 3.473542 3.473542\n3.473542 0.000000 3.473542\n3.473542 3.473542 0.000000\nSm Y Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 12.355976623697735,
"density_atomic": 0.047721307280026846,
"volume": 83.82000049848068,
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"formula_full": "Sm1 Y1 Ir2",
"formula_reduced": "SmYIr2",
"formula_anonymous": "ABC2",
"energy": -31.75530372,
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"updated_at": "2021-11-28T01:36:09.157000Z",
"spacegroup": 225
},
{
"id": "mp-583252",
"created_at": "2022-09-04T14:43:58.867985Z",
"structure_string": "Mn28 Pb12 O60\n1.0\n5.127393 -8.880904 0.000000\n5.127393 8.880904 0.000000\n0.000000 0.000000 13.894299\nMn Pb O\n28 12 60\ndirect\n0.333333 0.666667 0.146406 Mn\n0.832882 0.167118 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.832882 0.665764 0.500000 Mn\n0.333333 0.666667 0.353594 Mn\n0.333333 0.666667 0.853594 Mn\n0.333333 0.666667 0.646406 Mn\n0.665764 0.832882 0.000000 Mn\n0.832882 0.665764 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.832882 0.167118 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.167118 0.832882 0.500000 Mn\n0.334236 0.167118 0.000000 Mn\n0.666667 0.333333 0.853594 Mn\n0.167118 0.334236 0.000000 Mn\n0.665764 0.832882 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.334236 0.167118 0.500000 Mn\n0.666667 0.333333 0.646406 Mn\n0.666667 0.333333 0.353594 Mn\n0.167118 0.334236 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.167118 0.832882 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.666667 0.333333 0.146406 Mn\n0.269339 0.269339 0.750000 Pb\n0.730661 0.730661 0.250000 Pb\n0.390181 0.000000 0.750000 Pb\n0.609819 0.609819 0.750000 Pb\n0.000000 0.390181 0.750000 Pb\n0.000000 0.730661 0.750000 Pb\n0.000000 0.269339 0.250000 Pb\n0.730661 0.000000 0.750000 Pb\n0.390181 0.390181 0.250000 Pb\n0.000000 0.609819 0.250000 Pb\n0.269339 0.000000 0.250000 Pb\n0.609819 0.000000 0.250000 Pb\n0.328465 0.328465 0.926472 O\n0.477803 0.648434 0.250000 O\n0.836127 0.836127 0.571493 O\n0.486564 0.329620 0.423164 O\n0.648434 0.477803 0.250000 O\n0.163873 0.163873 0.071493 O\n0.329620 0.843056 0.923164 O\n0.328465 0.000000 0.426472 O\n0.513436 0.843056 0.076836 O\n0.836127 0.000000 0.071493 O\n0.170631 0.522197 0.250000 O\n0.829369 0.477803 0.750000 O\n0.328465 0.328465 0.573528 O\n0.329620 0.486564 0.423164 O\n0.671535 0.671535 0.073528 O\n0.000000 0.671535 0.926472 O\n0.329620 0.843056 0.576836 O\n0.671535 0.000000 0.573528 O\n0.836127 0.836127 0.928507 O\n0.329620 0.486564 0.076836 O\n0.351566 0.522197 0.750000 O\n0.163873 0.163873 0.428507 O\n0.163873 0.000000 0.571493 O\n0.486564 0.329620 0.076836 O\n0.829369 0.351566 0.250000 O\n0.671535 0.000000 0.926472 O\n0.513436 0.843056 0.423164 O\n0.836127 0.000000 0.428507 O\n0.843056 0.329620 0.576836 O\n0.486564 0.156944 0.923164 O\n0.000000 0.328465 0.426472 O\n0.000000 0.836127 0.071493 O\n0.843056 0.513436 0.423164 O\n0.670380 0.513436 0.576836 O\n0.170631 0.648434 0.750000 O\n0.000000 0.163873 0.571493 O\n0.156944 0.670380 0.076836 O\n0.000000 0.671535 0.573528 O\n0.477803 0.829369 0.750000 O\n0.000000 0.328465 0.073528 O\n0.648434 0.170631 0.750000 O\n0.670380 0.156944 0.076836 O\n0.513436 0.670380 0.923164 O\n0.156944 0.486564 0.576836 O\n0.843056 0.513436 0.076836 O\n0.351566 0.829369 0.250000 O\n0.522197 0.170631 0.250000 O\n0.163873 0.000000 0.928507 O\n0.156944 0.670380 0.423164 O\n0.671535 0.671535 0.426472 O\n0.156944 0.486564 0.923164 O\n0.513436 0.670380 0.576836 O\n0.522197 0.351566 0.750000 O\n0.670380 0.156944 0.423164 O\n0.000000 0.163873 0.928507 O\n0.670380 0.513436 0.923164 O\n0.328465 0.000000 0.073528 O\n0.486564 0.156944 0.576836 O\n0.843056 0.329620 0.923164 O\n0.000000 0.836127 0.428507 O\n",
"nsites": 100,
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"elements": [
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"chemical_system": "Mn-O-Pb",
"density": 6.541261965259199,
"density_atomic": 0.07902774361284856,
"volume": 1265.3784029301542,
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"formula_full": "Mn28 Pb12 O60",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -780.89425246,
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"updated_at": "2021-11-28T01:36:12.232000Z",
"spacegroup": 193
},
{
"id": "mp-1070789",
"created_at": "2022-09-04T14:43:59.837788Z",
"structure_string": "Cr1 Au4\n1.0\n-3.265104 3.265104 2.054650\n3.265104 -3.265104 2.054650\n3.265104 3.265104 -2.054650\nCr Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.397415 0.203453 0.600868 Au\n0.602585 0.796547 0.399132 Au\n0.796547 0.397415 0.193962 Au\n0.203453 0.602585 0.806038 Au\n",
"nsites": 5,
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"updated_at": "2021-11-28T01:36:11.201000Z",
"spacegroup": 87
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{
"id": "mp-1197627",
"created_at": "2022-09-04T14:43:59.845397Z",
"structure_string": "Pu4 Te8 Cl4 O22\n1.0\n8.163839 0.000000 0.000000\n-1.263328 9.708876 0.000000\n-3.353506 -4.188619 9.190380\nPu Te Cl O\n4 8 4 22\ndirect\n0.381150 0.613577 0.619570 Pu\n0.618850 0.386423 0.380430 Pu\n0.124431 0.876265 0.880907 Pu\n0.875569 0.123735 0.119093 Pu\n0.997990 0.765693 0.494362 Te\n0.002010 0.234307 0.505638 Te\n0.200548 0.532093 0.237444 Te\n0.799452 0.467907 0.762556 Te\n0.743652 0.991066 0.708418 Te\n0.256348 0.008934 0.291582 Te\n0.532765 0.748039 0.053095 Te\n0.467235 0.251961 0.946905 Te\n0.903822 0.630473 0.127039 Cl\n0.096178 0.369527 0.872961 Cl\n0.639660 0.898830 0.391849 Cl\n0.360340 0.101170 0.608151 Cl\n0.692184 0.925300 0.083090 O\n0.307816 0.074700 0.916910 O\n0.056077 0.339271 0.179541 O\n0.943923 0.660729 0.820459 O\n0.566314 0.821884 0.666679 O\n0.433686 0.178116 0.333321 O\n0.169968 0.756887 0.665320 O\n0.830032 0.243113 0.334680 O\n0.927253 0.892929 0.664226 O\n0.072747 0.107071 0.335774 O\n0.820348 0.590880 0.437688 O\n0.179652 0.409120 0.562312 O\n0.167614 0.643195 0.414000 O\n0.832386 0.356805 0.586000 O\n0.891919 0.008578 0.897075 O\n0.108081 0.991422 0.102925 O\n0.401745 0.508938 0.381880 O\n0.598255 0.491062 0.618120 O\n0.331080 0.825022 0.048294 O\n0.668920 0.174978 0.951706 O\n0.465710 0.651033 0.847809 O\n0.534290 0.348967 0.152191 O\n",
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"formula_full": "Pu4 Te8 Cl4 O22",
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"energy": -278.43540146,
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{
"id": "mp-1210109",
"created_at": "2022-09-04T14:44:00.208750Z",
"structure_string": "Nd4 Br8\n1.0\n4.062109 0.000000 0.000000\n0.000000 6.922638 0.000000\n0.000000 0.000000 16.292764\nNd Br\n4 8\ndirect\n0.250000 0.740786 0.999496 Nd\n0.750000 0.259214 0.000504 Nd\n0.750000 0.759214 0.499496 Nd\n0.250000 0.240786 0.500504 Nd\n0.250000 0.584244 0.612831 Br\n0.750000 0.415756 0.387169 Br\n0.750000 0.915756 0.112831 Br\n0.250000 0.084244 0.887169 Br\n0.250000 0.412977 0.118247 Br\n0.750000 0.587023 0.881753 Br\n0.750000 0.087023 0.618247 Br\n0.250000 0.912977 0.381753 Br\n",
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"volume": 458.16083500248067,
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"formula_full": "Nd4 Br8",
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{
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