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{
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"results": [
{
"id": "mp-1228136",
"created_at": "2022-09-04T14:41:05.629947Z",
"structure_string": "Ba3 Pb1 S4 O16\n1.0\n5.528398 0.000000 0.000000\n0.000000 7.206501 0.000000\n0.000000 0.017860 8.903740\nBa Pb S O\n3 1 4 16\ndirect\n0.500000 0.840605 0.184888 Ba\n0.000000 0.341117 0.315947 Ba\n0.000000 0.159337 0.814975 Ba\n0.500000 0.662342 0.686530 Pb\n0.000000 0.688351 0.934675 S\n0.000000 0.810231 0.439163 S\n0.500000 0.310943 0.062319 S\n0.500000 0.189818 0.563314 S\n0.000000 0.547708 0.812899 O\n0.000000 0.948629 0.314554 O\n0.500000 0.450903 0.185243 O\n0.500000 0.046504 0.685141 O\n0.220966 0.809525 0.916514 O\n0.779325 0.688669 0.422991 O\n0.719345 0.189283 0.079978 O\n0.281174 0.311682 0.581390 O\n0.280655 0.189283 0.079978 O\n0.718826 0.311682 0.581390 O\n0.779034 0.809525 0.916514 O\n0.220675 0.688669 0.422991 O\n0.000000 0.606176 0.086640 O\n0.000000 0.897272 0.588649 O\n0.500000 0.395924 0.911125 O\n0.500000 0.105823 0.412191 O\n",
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"formula_full": "Ba3 Pb1 S4 O16",
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{
"id": "mp-1229073",
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"structure_string": "Ba8 Pb4 S12 O48\n1.0\n5.543789 0.000000 0.000000\n0.000000 11.397404 0.000000\n0.000000 2.182266 16.834419\nBa Pb S O\n8 4 12 48\ndirect\n0.500000 0.156297 0.342310 Ba\n0.500000 0.490037 0.676246 Ba\n0.000000 0.568732 0.887163 Ba\n0.000000 0.902857 0.219066 Ba\n0.000000 0.235629 0.553462 Ba\n0.000000 0.173879 0.991229 Ba\n0.000000 0.510033 0.323973 Ba\n0.000000 0.843025 0.658358 Ba\n0.500000 0.428893 0.118316 Pb\n0.500000 0.763304 0.451292 Pb\n0.500000 0.094520 0.786380 Pb\n0.500000 0.818242 0.008762 Pb\n0.000000 0.937754 0.874541 S\n0.000000 0.275107 0.205779 S\n0.000000 0.608316 0.539462 S\n0.000000 0.308186 0.750993 S\n0.000000 0.646949 0.082997 S\n0.000000 0.974923 0.417709 S\n0.500000 0.396433 0.457665 S\n0.500000 0.731432 0.792554 S\n0.500000 0.060899 0.123507 S\n0.500000 0.020678 0.584298 S\n0.500000 0.354176 0.917837 S\n0.500000 0.687777 0.249403 S\n0.221199 0.988974 0.909513 O\n0.220263 0.328208 0.239613 O\n0.220115 0.661230 0.573429 O\n0.780112 0.276828 0.706014 O\n0.778893 0.616986 0.037343 O\n0.780103 0.943395 0.372708 O\n0.718423 0.344208 0.422970 O\n0.718022 0.677868 0.758464 O\n0.718275 0.008777 0.089003 O\n0.281719 0.048412 0.630748 O\n0.281783 0.381813 0.964332 O\n0.281900 0.715598 0.295926 O\n0.281577 0.344208 0.422970 O\n0.281978 0.677868 0.758464 O\n0.281725 0.008777 0.089003 O\n0.718281 0.048412 0.630748 O\n0.718217 0.381813 0.964332 O\n0.718100 0.715598 0.295926 O\n0.778801 0.988974 0.909513 O\n0.779737 0.328208 0.239613 O\n0.779885 0.661230 0.573429 O\n0.219888 0.276828 0.706014 O\n0.221107 0.616986 0.037343 O\n0.219897 0.943395 0.372708 O\n0.000000 0.975667 0.787333 O\n0.000000 0.308341 0.118414 O\n0.000000 0.641638 0.452043 O\n0.000000 0.438764 0.753246 O\n0.000000 0.776503 0.086950 O\n0.000000 0.105462 0.419747 O\n0.500000 0.360784 0.545174 O\n0.500000 0.698183 0.880500 O\n0.500000 0.026146 0.211267 O\n0.500000 0.891389 0.576461 O\n0.500000 0.225024 0.909716 O\n0.500000 0.558304 0.242025 O\n0.000000 0.479239 0.563506 O\n0.000000 0.808569 0.895486 O\n0.000000 0.146145 0.230128 O\n0.000000 0.240787 0.830739 O\n0.000000 0.575859 0.161631 O\n0.000000 0.907716 0.497440 O\n0.500000 0.860580 0.768999 O\n0.500000 0.191010 0.102001 O\n0.500000 0.526101 0.436040 O\n0.500000 0.094734 0.506424 O\n0.500000 0.428624 0.840023 O\n0.500000 0.761761 0.171278 O\n",
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"elements": [
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"formula_full": "Ba8 Pb4 S12 O48",
"formula_reduced": "Ba2Pb(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -492.86359929,
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"spacegroup": 6
},
{
"id": "mp-1227878",
"created_at": "2022-09-04T14:45:20.521120Z",
"structure_string": "Ba2 Pb2 S4 O16\n1.0\n5.509872 0.000000 0.000000\n0.000000 7.156703 0.000000\n0.000000 0.000000 8.780043\nBa Pb S O\n2 2 4 16\ndirect\n0.500000 0.411220 0.315862 Ba\n0.500000 0.588780 0.815862 Ba\n0.000000 0.083939 0.687572 Pb\n0.000000 0.916061 0.187572 Pb\n0.500000 0.062300 0.935700 S\n0.500000 0.937700 0.435700 S\n0.000000 0.438033 0.063585 S\n0.000000 0.561967 0.563585 S\n0.722823 0.940431 0.920367 O\n0.277177 0.059569 0.420367 O\n0.219085 0.560912 0.080280 O\n0.780915 0.439088 0.580280 O\n0.780915 0.560912 0.080280 O\n0.219085 0.439088 0.580280 O\n0.277177 0.940431 0.920367 O\n0.722823 0.059569 0.420367 O\n0.500000 0.199519 0.808083 O\n0.500000 0.800481 0.308083 O\n0.000000 0.296486 0.189575 O\n0.000000 0.703514 0.689575 O\n0.500000 0.151336 0.087069 O\n0.500000 0.848664 0.587069 O\n0.000000 0.349096 0.911261 O\n0.000000 0.650904 0.411261 O\n",
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"elements": [
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"density": 5.1477904509291434,
"density_atomic": 0.06932024587066044,
"volume": 346.21919900255176,
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"formula_full": "Ba2 Pb2 S4 O16",
"formula_reduced": "BaPb(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -162.22256377,
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"updated_at": "2021-11-28T01:37:00.672000Z",
"spacegroup": 26
},
{
"id": "mp-1228326",
"created_at": "2022-09-04T14:48:12.623527Z",
"structure_string": "Ba4 Pb8 S12 O48\n1.0\n5.518244 0.000000 0.000000\n0.000000 7.120959 0.000000\n0.000000 0.079521 26.122287\nBa Pb S O\n4 8 12 48\ndirect\n0.000000 0.660360 0.771891 Ba\n0.000000 0.660411 0.438857 Ba\n0.000000 0.659907 0.106001 Ba\n0.000000 0.840060 0.939018 Ba\n0.000000 0.831666 0.604044 Pb\n0.000000 0.831846 0.270718 Pb\n0.500000 0.332462 0.896397 Pb\n0.500000 0.331282 0.564014 Pb\n0.500000 0.331269 0.230669 Pb\n0.500000 0.166877 0.729575 Pb\n0.500000 0.167381 0.396380 Pb\n0.500000 0.168043 0.063197 Pb\n0.500000 0.686247 0.686751 S\n0.500000 0.686265 0.353423 S\n0.500000 0.686173 0.021170 S\n0.500000 0.813887 0.854429 S\n0.500000 0.816127 0.522250 S\n0.500000 0.816168 0.188952 S\n0.000000 0.314216 0.978348 S\n0.000000 0.314727 0.644924 S\n0.000000 0.314762 0.311590 S\n0.000000 0.185902 0.811717 S\n0.000000 0.184781 0.478787 S\n0.000000 0.184680 0.145457 S\n0.500000 0.597481 0.970115 O\n0.500000 0.594404 0.636282 O\n0.500000 0.594426 0.302951 O\n0.500000 0.902932 0.803301 O\n0.500000 0.900623 0.470535 O\n0.500000 0.900583 0.137269 O\n0.000000 0.401659 0.695854 O\n0.000000 0.401761 0.362536 O\n0.000000 0.403262 0.029080 O\n0.000000 0.096725 0.862437 O\n0.000000 0.095280 0.529587 O\n0.000000 0.095157 0.196253 O\n0.500000 0.546466 0.729786 O\n0.500000 0.546386 0.396468 O\n0.500000 0.543568 0.063413 O\n0.500000 0.956058 0.896583 O\n0.500000 0.959013 0.563887 O\n0.500000 0.959013 0.230594 O\n0.000000 0.450878 0.935396 O\n0.000000 0.455914 0.602508 O\n0.000000 0.455893 0.269167 O\n0.000000 0.049369 0.768825 O\n0.000000 0.048605 0.435714 O\n0.000000 0.048625 0.102379 O\n0.279943 0.809681 0.691917 O\n0.279908 0.809605 0.358616 O\n0.281338 0.809316 0.026949 O\n0.718726 0.690668 0.860259 O\n0.720382 0.693062 0.528517 O\n0.720343 0.693032 0.195237 O\n0.777600 0.191336 0.973360 O\n0.778121 0.191898 0.639278 O\n0.778122 0.191924 0.305955 O\n0.222485 0.308740 0.806565 O\n0.222217 0.307985 0.473454 O\n0.222162 0.307960 0.140153 O\n0.222400 0.191336 0.973360 O\n0.221879 0.191898 0.639278 O\n0.221878 0.191924 0.305955 O\n0.777515 0.308740 0.806565 O\n0.777783 0.307985 0.473454 O\n0.777838 0.307960 0.140153 O\n0.720057 0.809681 0.691917 O\n0.720092 0.809605 0.358616 O\n0.718662 0.809316 0.026949 O\n0.281274 0.690668 0.860259 O\n0.279618 0.693062 0.528517 O\n0.279657 0.693032 0.195237 O\n",
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"formula_full": "Ba4 Pb8 S12 O48",
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"spacegroup": 6
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{
"id": "mp-1207268",
"created_at": "2022-09-04T14:48:11.825105Z",
"structure_string": "Ba2 Pu1 Pb1 O6\n1.0\n-4.471515 -4.471515 0.000000\n-4.471515 0.000000 -4.471515\n0.000000 -4.471515 -4.471515\nBa Pu Pb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pb\n0.769540 0.769540 0.230460 O\n0.230460 0.230460 0.769540 O\n0.769540 0.230460 0.769540 O\n0.230460 0.769540 0.230460 O\n0.230460 0.769540 0.769540 O\n0.769540 0.230460 0.230460 O\n",
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"formula_full": "Ba2 Pu1 Pb1 O6",
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"spacegroup": 225
},
{
"id": "mp-1228494",
"created_at": "2022-09-04T14:44:52.888688Z",
"structure_string": "Ba2 Pr1 Pb1 O6\n1.0\n3.139971 5.459551 0.000000\n-3.139971 5.459551 0.000000\n0.000000 3.654977 5.199382\nBa Pr Pb O\n2 1 1 6\ndirect\n0.751503 0.751503 0.239805 Ba\n0.248497 0.248497 0.760195 Ba\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pb\n0.786000 0.300235 0.196991 O\n0.699765 0.214000 0.803009 O\n0.214000 0.699765 0.803009 O\n0.300235 0.786000 0.196991 O\n0.259162 0.259162 0.316530 O\n0.740838 0.740838 0.683470 O\n",
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"formula_full": "Ba2 Pr1 Pb1 O6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:45.063000Z",
"spacegroup": 12
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{
"id": "mp-22230",
"created_at": "2022-09-04T14:44:52.139022Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n-3.066931 3.108274 4.339039\n3.066931 -3.108274 4.339039\n3.066931 3.108274 -4.339039\nBa Pb O\n2 2 6\ndirect\n0.756689 0.750000 0.006689 Ba\n0.243311 0.250000 0.993311 Ba\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.209855 0.709855 0.000000 O\n0.320667 0.750000 0.570667 O\n0.679333 0.250000 0.429333 O\n0.209855 0.209855 0.500000 O\n0.790145 0.290145 0.000000 O\n0.790145 0.790145 0.500000 O\n",
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"volume": 165.45383803885784,
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"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-758059",
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"structure_string": "Ba7 Pb17 O24\n1.0\n19.089011 0.000000 0.000000\n0.000000 7.934260 0.000000\n0.000000 3.878579 7.025090\nBa Pb O\n7 17 24\ndirect\n0.000000 0.332796 0.365304 Ba\n0.333800 0.335634 0.332048 Ba\n0.666200 0.335634 0.332048 Ba\n0.500000 0.666419 0.666970 Ba\n0.830928 0.666875 0.658432 Ba\n0.169072 0.666875 0.658432 Ba\n0.000000 0.333931 0.872666 Ba\n0.500000 0.654736 0.161454 Pb\n0.165547 0.651240 0.157035 Pb\n0.834453 0.651240 0.157035 Pb\n0.500000 0.160197 0.183434 Pb\n0.829760 0.163209 0.178684 Pb\n0.170240 0.163209 0.178684 Pb\n0.500000 0.182820 0.648119 Pb\n0.830395 0.185725 0.647327 Pb\n0.169605 0.185725 0.647327 Pb\n0.334911 0.831024 0.349240 Pb\n0.665089 0.831024 0.349240 Pb\n0.000000 0.831041 0.355607 Pb\n0.333476 0.818010 0.839030 Pb\n0.000000 0.810694 0.853643 Pb\n0.666524 0.818010 0.839030 Pb\n0.665625 0.348791 0.815542 Pb\n0.334375 0.348791 0.815542 Pb\n0.416436 0.602487 0.999301 O\n0.750434 0.604723 0.993372 O\n0.081056 0.584324 0.003404 O\n0.249566 0.604723 0.993372 O\n0.583564 0.602487 0.999301 O\n0.918944 0.584324 0.003404 O\n0.173234 0.334708 0.328992 O\n0.826766 0.334708 0.328992 O\n0.500000 0.335680 0.330891 O\n0.918497 0.020073 0.373031 O\n0.249787 0.993907 0.396171 O\n0.416917 0.001244 0.396510 O\n0.750213 0.993907 0.396171 O\n0.583083 0.001244 0.396510 O\n0.081503 0.020073 0.373031 O\n0.334218 0.669446 0.665623 O\n0.000000 0.689852 0.661785 O\n0.665782 0.669446 0.665623 O\n0.582430 0.397602 0.603514 O\n0.253047 0.400629 0.598734 O\n0.417570 0.397602 0.603514 O\n0.912105 0.391265 0.614072 O\n0.087895 0.391265 0.614072 O\n0.746953 0.400629 0.598734 O\n",
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"volume": 1064.0002954743188,
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"formula_full": "Ba7 Pb17 O24",
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