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{
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{
"id": "mp-1214513",
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"structure_string": "Ba12 Tb4 Al8 O30\n1.0\n5.973285 0.000000 0.000000\n0.000000 7.952592 0.000000\n0.000000 0.495185 18.546362\nBa Tb Al O\n12 4 8 30\ndirect\n0.758003 0.502032 0.082261 Ba\n0.241997 0.497968 0.917739 Ba\n0.758003 0.497968 0.417739 Ba\n0.241997 0.502032 0.582261 Ba\n0.744618 0.969094 0.089649 Ba\n0.255382 0.030906 0.910351 Ba\n0.744618 0.030906 0.410351 Ba\n0.255382 0.969094 0.589649 Ba\n0.725054 0.000000 0.750000 Ba\n0.274946 0.000000 0.250000 Ba\n0.669955 0.500000 0.750000 Ba\n0.330045 0.500000 0.250000 Ba\n0.746022 0.751381 0.910149 Tb\n0.253978 0.248619 0.089851 Tb\n0.746022 0.248619 0.589851 Tb\n0.253978 0.751381 0.410149 Tb\n0.750889 0.752486 0.556154 Al\n0.249111 0.247514 0.443846 Al\n0.750889 0.247514 0.943846 Al\n0.249111 0.752486 0.056154 Al\n0.771989 0.779414 0.267349 Al\n0.228011 0.220586 0.732651 Al\n0.771989 0.220586 0.232651 Al\n0.228011 0.779414 0.767349 Al\n0.210000 0.000000 0.750000 O\n0.790000 0.000000 0.250000 O\n0.495201 0.763902 0.000606 O\n0.504799 0.236098 0.999394 O\n0.495201 0.236098 0.499394 O\n0.504799 0.763902 0.500606 O\n0.759560 0.943108 0.606314 O\n0.240440 0.056892 0.393686 O\n0.759560 0.056892 0.893686 O\n0.240440 0.943108 0.106314 O\n0.010291 0.762012 0.996720 O\n0.989709 0.237988 0.003280 O\n0.010291 0.237988 0.503280 O\n0.989709 0.762012 0.496720 O\n0.313914 0.693406 0.686643 O\n0.686086 0.306594 0.313357 O\n0.313914 0.306594 0.813357 O\n0.686086 0.693406 0.186643 O\n0.448754 0.752925 0.832841 O\n0.551246 0.247075 0.167159 O\n0.448754 0.247075 0.667159 O\n0.551246 0.752925 0.332841 O\n0.969726 0.730195 0.810678 O\n0.030274 0.269805 0.189322 O\n0.969726 0.269805 0.689322 O\n0.030274 0.730195 0.310678 O\n0.753848 0.540371 0.592376 O\n0.246152 0.459629 0.407624 O\n0.753848 0.459629 0.907624 O\n0.246152 0.540371 0.092376 O\n",
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"formula_full": "Ba12 Tb4 Al8 O30",
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"updated_at": "2021-11-28T01:36:20.649000Z",
"spacegroup": 13
},
{
"id": "mp-1227902",
"created_at": "2022-09-04T14:40:24.022817Z",
"structure_string": "Ca12 Al4 Fe4 Si12 O48\n1.0\n-6.039012 6.039012 6.039012\n6.039012 -6.039012 6.039012\n6.039012 6.039012 -6.039012\nCa Al Fe Si O\n12 4 4 12 48\ndirect\n0.124672 0.374672 0.750000 Ca\n0.375328 0.125328 0.250000 Ca\n0.250000 0.375328 0.125328 Ca\n0.750000 0.124672 0.374672 Ca\n0.125328 0.250000 0.375328 Ca\n0.374672 0.750000 0.124672 Ca\n0.875328 0.625328 0.250000 Ca\n0.624672 0.874672 0.750000 Ca\n0.750000 0.624672 0.874672 Ca\n0.250000 0.875328 0.625328 Ca\n0.874672 0.750000 0.624672 Ca\n0.625328 0.250000 0.875328 Ca\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.872924 0.122924 0.750000 Si\n0.627076 0.377076 0.250000 Si\n0.250000 0.627076 0.377076 Si\n0.750000 0.872924 0.122924 Si\n0.377076 0.250000 0.627076 Si\n0.122924 0.750000 0.872924 Si\n0.127076 0.877076 0.250000 Si\n0.372924 0.622924 0.750000 Si\n0.750000 0.372924 0.622924 Si\n0.250000 0.127076 0.877076 Si\n0.622924 0.750000 0.372924 Si\n0.877076 0.250000 0.127076 Si\n0.811273 0.507787 0.393787 O\n0.614000 0.417486 0.106213 O\n0.688727 0.082514 0.696513 O\n0.886000 0.992213 0.803487 O\n0.696513 0.688727 0.082514 O\n0.803487 0.886000 0.992213 O\n0.393787 0.811273 0.507787 O\n0.106213 0.614000 0.417486 O\n0.992213 0.803487 0.886000 O\n0.082514 0.696513 0.688727 O\n0.417486 0.106213 0.614000 O\n0.507787 0.393787 0.811273 O\n0.188727 0.492213 0.606213 O\n0.386000 0.582514 0.893787 O\n0.311273 0.917486 0.303487 O\n0.114000 0.007787 0.196513 O\n0.303487 0.311273 0.917486 O\n0.196513 0.114000 0.007787 O\n0.606213 0.188727 0.492213 O\n0.893787 0.386000 0.582514 O\n0.007787 0.196513 0.114000 O\n0.917486 0.303487 0.311273 O\n0.582514 0.893787 0.386000 O\n0.492213 0.606213 0.188727 O\n0.295683 0.491451 0.384175 O\n0.204317 0.588493 0.195768 O\n0.607275 0.911507 0.115825 O\n0.892725 0.008549 0.304232 O\n0.008549 0.304232 0.892725 O\n0.911507 0.115825 0.607275 O\n0.588493 0.195768 0.204317 O\n0.491451 0.384175 0.295683 O\n0.195768 0.204317 0.588493 O\n0.384175 0.295683 0.491451 O\n0.304232 0.892725 0.008549 O\n0.115825 0.607275 0.911507 O\n0.704317 0.508549 0.615825 O\n0.795683 0.411507 0.804232 O\n0.392725 0.088493 0.884175 O\n0.107275 0.991451 0.695768 O\n0.991451 0.695768 0.107275 O\n0.088493 0.884175 0.392725 O\n0.411507 0.804232 0.795683 O\n0.508549 0.615825 0.704317 O\n0.804232 0.795683 0.411507 O\n0.615825 0.704317 0.508549 O\n0.695768 0.107275 0.991451 O\n0.884175 0.392725 0.088493 O\n",
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"density_atomic": 0.09080971609307312,
"volume": 880.9630008974593,
"volume_molar": 6.631603994695633,
"formula_full": "Ca12 Al4 Fe4 Si12 O48",
"formula_reduced": "Ca3AlFe(SiO4)3",
"formula_anonymous": "ABC3D3E12",
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"updated_at": "2021-11-28T01:34:56.749000Z",
"spacegroup": 206
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{
"id": "mp-542239",
"created_at": "2022-09-04T14:47:17.539109Z",
"structure_string": "Cs5 Hg19\n1.0\n-6.236928 6.236928 5.661681\n6.236928 -6.236928 5.661681\n6.236928 6.236928 -5.661681\nCs Hg\n5 19\ndirect\n0.119118 0.324303 0.443421 Cs\n0.324303 0.880882 0.205185 Cs\n0.675697 0.119118 0.794815 Cs\n0.880882 0.675697 0.556579 Cs\n0.500000 0.500000 0.000000 Cs\n0.246243 0.063395 0.589332 Hg\n0.063395 0.474062 0.817152 Hg\n0.656910 0.246243 0.182848 Hg\n0.474062 0.656910 0.410668 Hg\n0.753757 0.936605 0.410668 Hg\n0.936605 0.525938 0.182848 Hg\n0.343090 0.753757 0.817152 Hg\n0.525938 0.343090 0.589332 Hg\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.954470 0.861779 0.252514 Hg\n0.861779 0.609265 0.907309 Hg\n0.701956 0.954470 0.092691 Hg\n0.609265 0.701956 0.747486 Hg\n0.045530 0.138221 0.747486 Hg\n0.138221 0.390735 0.092691 Hg\n0.298044 0.045530 0.907309 Hg\n0.390735 0.298044 0.252514 Hg\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"density": 8.436587850901041,
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"formula_full": "Cs5 Hg19",
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"updated_at": "2021-11-28T01:38:00.774000Z",
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},
{
"id": "mp-1214519",
"created_at": "2022-09-04T14:48:14.740700Z",
"structure_string": "Ba12 Y4 Al8 O30\n1.0\n5.970117 0.000000 0.000000\n0.000000 7.953987 0.000000\n0.000000 0.549642 18.551198\nBa Y Al O\n12 4 8 30\ndirect\n0.758221 0.501990 0.082346 Ba\n0.241779 0.498010 0.917654 Ba\n0.758221 0.498010 0.417654 Ba\n0.241779 0.501990 0.582346 Ba\n0.745359 0.969372 0.089527 Ba\n0.254641 0.030628 0.910473 Ba\n0.745359 0.030628 0.410473 Ba\n0.254641 0.969372 0.589527 Ba\n0.726048 0.000000 0.750000 Ba\n0.273952 0.000000 0.250000 Ba\n0.670584 0.500000 0.750000 Ba\n0.329416 0.500000 0.250000 Ba\n0.746881 0.751754 0.910338 Y\n0.253119 0.248246 0.089662 Y\n0.746881 0.248246 0.589662 Y\n0.253119 0.751754 0.410338 Y\n0.749373 0.752294 0.555906 Al\n0.250627 0.247706 0.444094 Al\n0.749373 0.247706 0.944094 Al\n0.250627 0.752294 0.055906 Al\n0.771176 0.779689 0.267995 Al\n0.228824 0.220311 0.732005 Al\n0.771176 0.220311 0.232005 Al\n0.228824 0.779689 0.767995 Al\n0.208852 0.000000 0.750000 O\n0.791148 0.000000 0.250000 O\n0.497588 0.763949 0.000713 O\n0.502412 0.236051 0.999287 O\n0.497588 0.236051 0.499287 O\n0.502412 0.763949 0.500713 O\n0.760162 0.942930 0.606000 O\n0.239838 0.057070 0.394000 O\n0.760162 0.057070 0.894000 O\n0.239838 0.942930 0.106000 O\n0.012442 0.762161 0.995843 O\n0.987558 0.237839 0.004157 O\n0.012442 0.237839 0.504157 O\n0.987558 0.762161 0.495843 O\n0.313909 0.692510 0.687024 O\n0.686091 0.307490 0.312976 O\n0.313909 0.307490 0.812976 O\n0.686091 0.692510 0.187024 O\n0.450484 0.753397 0.833016 O\n0.549516 0.246603 0.166984 O\n0.450484 0.246603 0.666984 O\n0.549516 0.753397 0.333016 O\n0.971219 0.729788 0.811374 O\n0.028781 0.270212 0.188626 O\n0.971219 0.270212 0.688626 O\n0.028781 0.729788 0.311374 O\n0.753717 0.540077 0.592205 O\n0.246283 0.459923 0.407795 O\n0.753717 0.459923 0.907795 O\n0.246283 0.540077 0.092205 O\n",
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"formula_full": "Ba12 Y4 Al8 O30",
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{
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"structure_string": "K4 Hg24\n1.0\n5.719973 0.000000 0.000000\n0.000000 10.951154 0.000000\n0.000000 0.000000 14.062645\nK Hg\n4 24\ndirect\n0.250000 0.129365 0.818325 K\n0.250000 0.370635 0.318325 K\n0.750000 0.870635 0.181675 K\n0.750000 0.629365 0.681675 K\n0.250000 0.145080 0.544172 Hg\n0.250000 0.354920 0.044172 Hg\n0.750000 0.854920 0.455828 Hg\n0.750000 0.645080 0.955828 Hg\n0.250000 0.869969 0.597466 Hg\n0.250000 0.630031 0.097466 Hg\n0.750000 0.130031 0.402534 Hg\n0.750000 0.369969 0.902534 Hg\n0.250000 0.402548 0.635739 Hg\n0.250000 0.097452 0.135739 Hg\n0.750000 0.597452 0.364261 Hg\n0.750000 0.902548 0.864261 Hg\n0.250000 0.775876 0.805403 Hg\n0.250000 0.724124 0.305403 Hg\n0.750000 0.224124 0.194597 Hg\n0.750000 0.275876 0.694597 Hg\n0.250000 0.502221 0.848301 Hg\n0.250000 0.997779 0.348301 Hg\n0.750000 0.497779 0.151699 Hg\n0.750000 0.002221 0.651699 Hg\n0.250000 0.876772 0.007177 Hg\n0.250000 0.623228 0.507177 Hg\n0.750000 0.123228 0.992823 Hg\n0.750000 0.376772 0.492823 Hg\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:54.339000Z",
"spacegroup": 62
},
{
"id": "mp-1201208",
"created_at": "2022-09-04T14:41:17.194146Z",
"structure_string": "Mg2 B24 O48\n1.0\n8.665173 0.000000 0.000000\n0.000000 8.828446 0.000000\n0.000000 2.658273 11.514716\nMg B O\n2 24 48\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.096376 0.210407 0.026384 B\n0.596376 0.289593 0.973616 B\n0.903624 0.789593 0.973616 B\n0.403624 0.710407 0.026384 B\n0.101162 0.393376 0.144455 B\n0.601162 0.106624 0.855545 B\n0.898838 0.606624 0.855545 B\n0.398838 0.893376 0.144455 B\n0.961353 0.144368 0.213918 B\n0.461353 0.355632 0.786082 B\n0.038647 0.855632 0.786082 B\n0.538647 0.644368 0.213918 B\n0.710684 0.061859 0.355330 B\n0.210684 0.438141 0.644670 B\n0.289316 0.938141 0.644670 B\n0.789316 0.561859 0.355330 B\n0.753132 0.261953 0.472999 B\n0.253132 0.238047 0.527001 B\n0.246868 0.738047 0.527001 B\n0.746868 0.761953 0.472999 B\n0.487887 0.200702 0.415204 B\n0.987887 0.299298 0.584796 B\n0.512113 0.799298 0.584796 B\n0.012113 0.700702 0.415204 B\n0.143564 0.168241 0.926641 O\n0.643564 0.331759 0.073359 O\n0.856436 0.831759 0.073359 O\n0.356436 0.668241 0.926641 O\n0.146958 0.533657 0.165458 O\n0.646958 0.966343 0.834542 O\n0.853042 0.466343 0.834542 O\n0.353042 0.033657 0.165458 O\n0.029990 0.038869 0.312900 O\n0.529990 0.461131 0.687100 O\n0.970010 0.961131 0.687100 O\n0.470010 0.538869 0.312900 O\n0.798867 0.108781 0.244709 O\n0.298867 0.391219 0.755291 O\n0.201133 0.891219 0.755291 O\n0.701133 0.608781 0.244709 O\n0.703068 0.890464 0.372341 O\n0.203068 0.609536 0.627659 O\n0.296932 0.109536 0.627659 O\n0.796932 0.390464 0.372341 O\n0.149839 0.351824 0.044741 O\n0.649839 0.148176 0.955259 O\n0.850161 0.648176 0.955259 O\n0.350161 0.851824 0.044741 O\n0.999893 0.113515 0.101917 O\n0.499893 0.386485 0.898083 O\n0.000107 0.886485 0.898083 O\n0.500107 0.613515 0.101917 O\n0.004759 0.301587 0.224521 O\n0.504759 0.198413 0.775479 O\n0.995241 0.698413 0.775479 O\n0.495241 0.801587 0.224521 O\n0.792484 0.111094 0.449779 O\n0.292484 0.388906 0.550221 O\n0.207516 0.888906 0.550221 O\n0.707516 0.611094 0.449779 O\n0.552729 0.116371 0.343265 O\n0.052729 0.383629 0.656735 O\n0.447271 0.883629 0.656735 O\n0.947271 0.616371 0.343265 O\n0.582473 0.279391 0.480353 O\n0.082473 0.220609 0.519647 O\n0.417527 0.720609 0.519647 O\n0.917527 0.779391 0.480353 O\n0.330948 0.208110 0.425981 O\n0.830948 0.291890 0.574019 O\n0.669052 0.791890 0.574019 O\n0.169052 0.708110 0.425981 O\n",
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