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{
"id": "mp-1305921",
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"structure_string": "Ca4 Mn8 O16\n1.0\n3.150506 5.396014 -0.041103\n3.101504 1.788294 5.061454\n9.641846 -5.501820 -0.157987\nCa Mn O\n4 8 16\ndirect\n0.489217 0.022021 0.484952 Ca\n0.987934 0.004064 0.984969 Ca\n0.689730 0.614439 0.063402 Ca\n0.190458 0.632029 0.563651 Ca\n0.433737 0.632895 0.310322 Mn\n0.931241 0.624553 0.809432 Mn\n0.940191 0.124691 0.314261 Mn\n0.437035 0.119473 0.810633 Mn\n0.938362 0.631140 0.311169 Mn\n0.438971 0.621489 0.814105 Mn\n0.887471 0.234333 0.640664 Mn\n0.387096 0.237875 0.140571 Mn\n0.837499 0.329279 0.437358 O\n0.337761 0.395739 0.939157 O\n0.039384 0.926565 0.195783 O\n0.538853 0.839449 0.695634 O\n0.589942 0.366665 0.220303 O\n0.090897 0.366917 0.716521 O\n0.591155 0.826917 0.215702 O\n0.090358 0.821027 0.721395 O\n0.045007 0.374251 0.214210 O\n0.543230 0.366841 0.715673 O\n0.845418 0.877942 0.408870 O\n0.344233 0.868668 0.908274 O\n0.275401 0.449384 0.403233 O\n0.777034 0.433486 0.903278 O\n0.278553 0.885183 0.403947 O\n0.773829 0.872678 0.902538 O\n",
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{
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"structure_string": "Ta1 Nb1 Cu6 S8\n1.0\n7.834252 0.000000 0.000000\n0.000000 7.834252 0.000000\n0.000000 0.000000 5.540417\nTa Nb Cu S\n1 1 6 8\ndirect\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Nb\n0.249633 0.750367 0.000000 Cu\n0.750367 0.249633 0.000000 Cu\n0.249633 0.249633 0.000000 Cu\n0.750367 0.750367 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.258766 0.758765 S\n0.000000 0.757830 0.757948 S\n0.500000 0.741234 0.758765 S\n0.000000 0.242170 0.757948 S\n0.757830 0.000000 0.242052 S\n0.258766 0.500000 0.241235 S\n0.242170 0.000000 0.242052 S\n0.741234 0.500000 0.241235 S\n",
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"density": 4.4518428994807095,
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"formula_full": "Ta1 Nb1 Cu6 S8",
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"energy": -93.39104976,
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"spacegroup": 115
},
{
"id": "mp-1245624",
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"structure_string": "Ca6 Os4 N8\n1.0\n7.054883 -0.035469 0.004281\n-5.393295 6.891980 0.000000\n-0.083931 -0.065681 5.294621\nCa Os N\n6 4 8\ndirect\n0.226458 0.963312 0.043007 Ca\n0.773542 0.736853 0.456993 Ca\n0.773542 0.036688 0.956993 Ca\n0.226458 0.263147 0.543007 Ca\n0.000000 0.596907 0.750000 Ca\n0.000000 0.403093 0.250000 Ca\n0.548228 0.163899 0.582751 Os\n0.451772 0.615671 0.917249 Os\n0.451772 0.836101 0.417249 Os\n0.548228 0.384329 0.082751 Os\n0.215337 0.926026 0.528280 N\n0.784663 0.710690 0.971720 N\n0.784663 0.073974 0.471720 N\n0.215337 0.289310 0.028280 N\n0.687292 0.266915 0.923776 N\n0.312708 0.579622 0.576224 N\n0.312708 0.733085 0.076224 N\n0.687292 0.420378 0.423776 N\n",
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"volume": 256.42681758499623,
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"formula_full": "Ca6 Os4 N8",
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"energy": -131.78680981,
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{
"id": "mp-1208947",
"created_at": "2022-09-04T14:41:04.926320Z",
"structure_string": "Sr2 H1 I2\n1.0\n8.366755 0.000000 0.000000\n0.000000 8.366755 0.000000\n0.000000 0.000000 30.185052\nSr H I\n2 1 2\ndirect\n0.500000 0.500000 0.201428 Sr\n0.500000 0.500000 0.798572 Sr\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.701467 I\n0.500000 0.500000 0.298533 I\n",
"nsites": 5,
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"elements": [
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{
"id": "mp-775493",
"created_at": "2022-09-04T14:41:02.505975Z",
"structure_string": "Li8 Fe12 W4 O32\n1.0\n6.081525 6.113690 0.000000\n-6.081525 6.113690 0.000000\n0.000000 0.043673 8.614212\nLi Fe W O\n8 12 4 32\ndirect\n0.996818 0.751547 0.624532 Li\n0.253767 0.502128 0.878837 Li\n0.754336 0.501826 0.372094 Li\n0.498174 0.245664 0.627906 Li\n0.001768 0.250758 0.128208 Li\n0.749242 0.998232 0.871792 Li\n0.248453 0.003182 0.375468 Li\n0.497872 0.746233 0.121163 Li\n0.625637 0.630469 0.758141 Fe\n0.869216 0.624581 0.005604 Fe\n0.111452 0.620811 0.247900 Fe\n0.616487 0.383513 0.000000 Fe\n0.369531 0.374363 0.241859 Fe\n0.123163 0.366854 0.492157 Fe\n0.375419 0.130784 0.994396 Fe\n0.131847 0.123018 0.743057 Fe\n0.880072 0.119928 0.500000 Fe\n0.379189 0.888548 0.752100 Fe\n0.633146 0.876837 0.507843 Fe\n0.876982 0.868153 0.256943 Fe\n0.374660 0.625340 0.500000 W\n0.878173 0.374916 0.752852 W\n0.625084 0.121827 0.247148 W\n0.124519 0.875481 0.000000 W\n0.385403 0.628248 0.726348 O\n0.603159 0.634427 0.506454 O\n0.892074 0.631113 0.247667 O\n0.859773 0.601507 0.745769 O\n0.121755 0.644946 0.011514 O\n0.631022 0.609289 0.987088 O\n0.371752 0.614597 0.273652 O\n0.148239 0.618068 0.492854 O\n0.644838 0.386162 0.758161 O\n0.865158 0.372039 0.975950 O\n0.140122 0.387622 0.262353 O\n0.613838 0.355162 0.241839 O\n0.365573 0.396841 0.493546 O\n0.390711 0.368978 0.012912 O\n0.101013 0.380132 0.737783 O\n0.883662 0.366566 0.519888 O\n0.627961 0.134842 0.024050 O\n0.398493 0.140227 0.254231 O\n0.108518 0.140931 0.503562 O\n0.128320 0.098793 0.996828 O\n0.871861 0.149987 0.736166 O\n0.368887 0.107926 0.752333 O\n0.633434 0.116338 0.480112 O\n0.850013 0.128139 0.263834 O\n0.355054 0.878245 0.988486 O\n0.138350 0.869443 0.772677 O\n0.859069 0.891482 0.496438 O\n0.381932 0.851761 0.507146 O\n0.619868 0.898987 0.262217 O\n0.612378 0.859878 0.737647 O\n0.901207 0.871680 0.003172 O\n0.130557 0.861650 0.227323 O\n",
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],
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"volume": 640.5624277256999,
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"formula_full": "Li8 Fe12 W4 O32",
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"energy": -436.33242069,
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"spacegroup": 5
},
{
"id": "mp-1233394",
"created_at": "2022-09-04T14:41:02.521987Z",
"structure_string": "Mg1 Ta2 Te4 Br10 O1\n1.0\n8.212992 -0.113493 -0.407603\n2.660226 8.585219 -0.309469\n0.108809 1.000814 10.269478\nMg Ta Te Br O\n1 2 4 10 1\ndirect\n0.752094 0.126344 0.164360 Mg\n0.470463 0.377695 0.374266 Ta\n0.531674 0.629787 0.648176 Ta\n0.902257 0.847616 0.037011 Te\n0.989558 0.231957 0.013862 Te\n0.185999 0.939699 0.123559 Te\n0.842513 0.088607 0.828399 Te\n0.433545 0.190876 0.162168 Br\n0.598872 0.513582 0.199635 Br\n0.177323 0.537886 0.308691 Br\n0.788211 0.174653 0.403258 Br\n0.694796 0.757275 0.499157 Br\n0.380540 0.186456 0.513705 Br\n0.250904 0.805233 0.570526 Br\n0.832952 0.423380 0.709680 Br\n0.410180 0.465732 0.797215 Br\n0.570944 0.796849 0.829040 Br\n0.512178 0.492082 0.504785 O\n",
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{
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"structure_string": "Nd2 Sm2 O4\n1.0\n-2.501257 2.501257 5.003553\n2.501257 -2.501257 5.003553\n2.501257 2.501257 -5.003553\nNd Sm O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Nd\n0.500000 0.500000 0.000000 Sm\n0.250000 0.750000 0.500000 Sm\n0.252533 0.252533 0.000000 O\n0.497467 0.997467 0.500000 O\n0.002533 0.502533 0.500000 O\n0.747467 0.747467 0.000000 O\n",
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{
"id": "mp-1037542",
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{
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{
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"structure_string": "Mn4 Si4 O14\n1.0\n2.660914 4.194581 -0.000002\n-2.660912 4.194579 0.000000\n-0.000004 -0.000004 12.514162\nMn Si O\n4 4 14\ndirect\n0.042837 0.957164 0.000001 Mn\n0.042778 0.957226 0.500000 Mn\n0.008535 0.923361 0.250001 Mn\n0.076627 0.991454 0.750000 Mn\n0.378783 0.292812 0.132936 Si\n0.378781 0.292819 0.367063 Si\n0.707185 0.621222 0.632935 Si\n0.707186 0.621213 0.867063 Si\n0.237079 0.660964 0.135562 O\n0.237079 0.660968 0.364439 O\n0.339037 0.762920 0.635562 O\n0.339035 0.762920 0.864437 O\n0.279416 0.191733 0.249999 O\n0.808265 0.720584 0.750000 O\n0.828086 0.741862 0.535206 O\n0.828081 0.741856 0.964794 O\n0.258143 0.171918 0.035205 O\n0.258147 0.171924 0.464796 O\n0.847503 0.253103 0.864546 O\n0.847501 0.253108 0.635452 O\n0.746894 0.152497 0.135453 O\n0.746894 0.152500 0.364549 O\n",
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{
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},
{
"id": "mp-1246910",
"created_at": "2022-09-04T14:41:02.612349Z",
"structure_string": "Ba2 C16 N12\n1.0\n6.036771 0.000000 0.000000\n0.000000 8.749670 0.000000\n0.000000 0.000000 11.897129\nBa C N\n2 16 12\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.415374 0.000000 0.738746 C\n0.415374 0.500000 0.761254 C\n0.584626 0.000000 0.261254 C\n0.584626 0.500000 0.238746 C\n0.589700 0.000000 0.660647 C\n0.589700 0.500000 0.839353 C\n0.410300 0.000000 0.339353 C\n0.410300 0.500000 0.160647 C\n0.679444 0.138228 0.621958 C\n0.679444 0.361772 0.878042 C\n0.320556 0.138228 0.378042 C\n0.679444 0.638228 0.878042 C\n0.320556 0.861772 0.378042 C\n0.320556 0.638228 0.121958 C\n0.679444 0.861772 0.621958 C\n0.320556 0.361772 0.121958 C\n0.755635 0.253014 0.588981 N\n0.755635 0.246986 0.911019 N\n0.244365 0.253014 0.411019 N\n0.755635 0.753014 0.911019 N\n0.244365 0.746986 0.411019 N\n0.244365 0.753014 0.088981 N\n0.755635 0.746986 0.588981 N\n0.244365 0.246986 0.088981 N\n0.270580 0.000000 0.804489 N\n0.270580 0.500000 0.695511 N\n0.729420 0.000000 0.195511 N\n0.729420 0.500000 0.304489 N\n",
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}
]
}