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{
"id": "mp-583252",
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"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",
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"elements": [
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],
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"density": 6.541261965259199,
"density_atomic": 0.07902774361284856,
"volume": 1265.3784029301542,
"volume_molar": 7.6202868571093845,
"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-1080352",
"created_at": "2022-09-04T14:43:59.761916Z",
"structure_string": "Ce16 Se32\n1.0\n-7.697710 7.697710 17.347222\n7.697710 -7.697710 17.347222\n7.697710 7.697710 -17.347222\nCe Se\n16 32\ndirect\n0.477453 0.481745 0.342233 Ce\n0.139512 0.135220 0.657767 Ce\n0.610488 0.114780 0.842233 Ce\n0.272547 0.768255 0.157767 Ce\n0.477453 0.135220 0.995708 Ce\n0.139512 0.481745 0.004292 Ce\n0.610488 0.768255 0.495708 Ce\n0.272547 0.114780 0.504292 Ce\n0.518255 0.522547 0.657767 Ce\n0.864780 0.860488 0.342233 Ce\n0.885220 0.389512 0.157767 Ce\n0.231745 0.727453 0.842233 Ce\n0.518255 0.860488 0.995708 Ce\n0.864780 0.522547 0.004292 Ce\n0.885220 0.727453 0.495708 Ce\n0.231745 0.389512 0.504292 Ce\n0.979148 0.020852 0.500000 Se\n0.520852 0.479148 0.500000 Se\n0.229148 0.770852 0.000000 Se\n0.770852 0.229148 0.000000 Se\n0.979148 0.479148 0.958297 Se\n0.520852 0.020852 0.041703 Se\n0.229148 0.229148 0.458297 Se\n0.770852 0.770852 0.541703 Se\n0.241920 0.933068 0.308852 Se\n0.624216 0.933068 0.691148 Se\n0.125784 0.316932 0.808852 Se\n0.508080 0.316932 0.191148 Se\n0.066932 0.758080 0.691148 Se\n0.066932 0.375784 0.308852 Se\n0.683068 0.874216 0.191148 Se\n0.683068 0.491920 0.808852 Se\n0.456755 0.743451 0.286696 Se\n0.456755 0.170058 0.713304 Se\n0.293245 0.079942 0.786696 Se\n0.293245 0.506549 0.213304 Se\n0.256549 0.543245 0.713304 Se\n0.829942 0.543245 0.286696 Se\n0.920058 0.706755 0.213304 Se\n0.493451 0.706755 0.786696 Se\n0.153666 0.125000 0.528666 Se\n0.596334 0.625000 0.471334 Se\n0.153666 0.625000 0.028666 Se\n0.596334 0.125000 0.971334 Se\n0.875000 0.846334 0.471334 Se\n0.375000 0.403666 0.528666 Se\n0.375000 0.846334 0.971334 Se\n0.875000 0.403666 0.028666 Se\n",
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"elements": [
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],
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"density_atomic": 0.011674229275299505,
"volume": 4111.6204648780595,
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"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
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"energy": -273.6860178,
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"updated_at": "2021-11-28T01:36:27.223000Z",
"spacegroup": 141
},
{
"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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"elements": [
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],
"chemical_system": "Au-Cr",
"density": 15.917151208458186,
"density_atomic": 0.05706609073571886,
"volume": 87.61770668952438,
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"formula_full": "Cr1 Au4",
"formula_reduced": "CrAu4",
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"energy": -22.60934388,
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"updated_at": "2021-11-28T01:36:11.201000Z",
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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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"density": 5.677485287123293,
"density_atomic": 0.05216590451262722,
"volume": 728.4451473625223,
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"formula_full": "Pu4 Te8 Cl4 O22",
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"spacegroup": 2
},
{
"id": "mp-667380",
"created_at": "2022-09-04T14:44:00.105525Z",
"structure_string": "Rb12 Nd8 N36 O108\n1.0\n13.918758 0.000000 0.000000\n0.000000 13.918758 0.000000\n0.000000 0.000000 13.918758\nRb Nd N O\n12 8 36 108\ndirect\n0.875000 0.804025 0.554025 Rb\n0.554025 0.875000 0.804025 Rb\n0.304025 0.945975 0.125000 Rb\n0.945975 0.125000 0.304025 Rb\n0.695975 0.445975 0.375000 Rb\n0.125000 0.304025 0.945975 Rb\n0.054025 0.625000 0.195975 Rb\n0.804025 0.554025 0.875000 Rb\n0.195975 0.054025 0.625000 Rb\n0.375000 0.695975 0.445975 Rb\n0.445975 0.375000 0.695975 Rb\n0.625000 0.195975 0.054025 Rb\n0.444398 0.555602 0.055602 Nd\n0.305602 0.305602 0.305602 Nd\n0.555602 0.055602 0.444398 Nd\n0.944398 0.944398 0.944398 Nd\n0.805602 0.194398 0.694398 Nd\n0.694398 0.805602 0.194398 Nd\n0.194398 0.694398 0.805602 Nd\n0.055602 0.444398 0.555602 Nd\n0.732808 0.875000 0.982808 N\n0.075850 0.861357 0.095349 N\n0.361357 0.404651 0.924150 N\n0.325850 0.845349 0.888643 N\n0.345349 0.611357 0.674150 N\n0.875000 0.982808 0.732808 N\n0.674150 0.345349 0.611357 N\n0.625000 0.017192 0.232808 N\n0.638643 0.904651 0.575850 N\n0.482808 0.767192 0.125000 N\n0.138643 0.595349 0.424150 N\n0.017192 0.232808 0.625000 N\n0.845349 0.888643 0.325850 N\n0.375000 0.517192 0.267192 N\n0.125000 0.482808 0.767192 N\n0.174150 0.154651 0.388643 N\n0.904651 0.575850 0.638643 N\n0.404651 0.924150 0.361357 N\n0.924150 0.361357 0.404651 N\n0.982808 0.732808 0.875000 N\n0.654651 0.111357 0.825850 N\n0.517192 0.267192 0.375000 N\n0.095349 0.075850 0.861357 N\n0.767192 0.125000 0.482808 N\n0.611357 0.674150 0.345349 N\n0.888643 0.325850 0.845349 N\n0.232808 0.625000 0.017192 N\n0.575850 0.638643 0.904651 N\n0.154651 0.388643 0.174150 N\n0.388643 0.174150 0.154651 N\n0.825850 0.654651 0.111357 N\n0.267192 0.375000 0.517192 N\n0.595349 0.424150 0.138643 N\n0.861357 0.095349 0.075850 N\n0.424150 0.138643 0.595349 N\n0.111357 0.825850 0.654651 N\n0.842784 0.630027 0.673535 O\n0.423535 0.119973 0.092784 O\n0.925290 0.243506 0.826917 O\n0.453750 0.899854 0.435519 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O\n0.046250 0.100146 0.935519 O\n0.326465 0.342784 0.869973 O\n0.846182 0.004755 0.650172 O\n0.076465 0.880027 0.592784 O\n0.100146 0.935519 0.046250 O\n",
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"formula_full": "Rb12 Nd8 N36 O108",
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