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{
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{
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{
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{
"id": "mp-1258162",
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"structure_string": "Zn12 Fe8 Si12 O48\n1.0\n-5.928966 5.928966 5.928966\n5.928966 -5.928966 5.928966\n5.928966 5.928966 -5.928966\nZn Fe Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.586613 0.894973 0.376245 O\n0.376245 0.586613 0.894973 O\n0.289632 0.308360 0.913387 O\n0.481272 0.605027 0.191640 O\n0.308360 0.894973 0.018728 O\n0.123755 0.018728 0.210368 O\n0.376245 0.289632 0.481272 O\n0.894973 0.376245 0.586613 O\n0.191640 0.210368 0.586613 O\n0.481272 0.376245 0.289632 O\n0.894973 0.018728 0.308360 O\n0.605027 0.913387 0.123755 O\n0.913387 0.123755 0.605027 O\n0.289632 0.481272 0.376245 O\n0.586613 0.191640 0.210368 O\n0.210368 0.586613 0.191640 O\n0.018728 0.308360 0.894973 O\n0.913387 0.289632 0.308360 O\n0.018728 0.210368 0.123755 O\n0.808360 0.789632 0.413387 O\n0.191640 0.481272 0.605027 O\n0.605027 0.191640 0.481272 O\n0.210368 0.123755 0.018728 O\n0.123755 0.605027 0.913387 O\n0.413387 0.105027 0.623755 O\n0.623755 0.413387 0.105027 O\n0.710368 0.691640 0.086613 O\n0.518728 0.394973 0.808360 O\n0.691640 0.105027 0.981272 O\n0.876245 0.981272 0.789632 O\n0.623755 0.710368 0.518728 O\n0.105027 0.623755 0.413387 O\n0.876245 0.394973 0.086613 O\n0.789632 0.876245 0.981272 O\n0.394973 0.808360 0.518728 O\n0.691640 0.086613 0.710368 O\n0.808360 0.518728 0.394973 O\n0.981272 0.789632 0.876245 O\n0.086613 0.710368 0.691640 O\n0.981272 0.691640 0.105027 O\n0.789632 0.413387 0.808360 O\n0.413387 0.808360 0.789632 O\n0.710368 0.518728 0.623755 O\n0.086613 0.876245 0.394973 O\n0.394973 0.086613 0.876245 O\n0.105027 0.981272 0.691640 O\n0.518728 0.623755 0.710368 O\n0.308360 0.913387 0.289632 O\n",
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"volume": 833.6751779975189,
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"formula_full": "Zn12 Fe8 Si12 O48",
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{
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"created_at": "2022-09-04T14:46:29.415223Z",
"structure_string": "Co4 B2\n1.0\n-2.473460 2.473460 2.133577\n2.473460 -2.473460 2.133577\n2.473460 2.473460 -2.133577\nCo B\n4 2\ndirect\n0.667968 0.167968 0.835935 Co\n0.332032 0.832032 0.164065 Co\n0.832032 0.667968 0.500000 Co\n0.167968 0.332032 0.500000 Co\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
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{
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"structure_string": "K2 Ba1 Ni1 N6 O12\n1.0\n7.624416 0.000000 0.000000\n-3.588791 6.936892 0.000000\n-3.563528 -2.499302 6.625608\nK Ba Ni N O\n2 1 1 6 12\ndirect\n0.484822 0.742216 0.236271 K\n0.507663 0.253702 0.759397 K\n0.007949 0.500075 0.507478 Ba\n0.991308 0.992350 0.997906 Ni\n0.613838 0.799726 0.802465 N\n0.028766 0.803256 0.836320 N\n0.996272 0.807925 0.198776 N\n0.000618 0.183633 0.806688 N\n0.990688 0.188944 0.188087 N\n0.394185 0.202847 0.206245 N\n0.148217 0.872642 0.759224 O\n0.497738 0.821731 0.642985 O\n0.497223 0.651675 0.841811 O\n0.941371 0.615633 0.818887 O\n0.205931 0.329084 0.868022 O\n0.200742 0.857467 0.327299 O\n0.835100 0.171274 0.650962 O\n0.830729 0.668047 0.206213 O\n0.494329 0.364957 0.349837 O\n0.002955 0.160941 0.346857 O\n0.001936 0.350339 0.161874 O\n0.527302 0.163067 0.184886 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:29.465971Z",
"structure_string": "Li6 V2 Cr6 O16\n1.0\n-0.000344 -3.086282 5.049550\n-3.376432 8.276986 5.054750\n-5.204328 -1.525941 2.536033\nLi V Cr O\n6 2 6 16\ndirect\n0.500410 0.999933 0.499583 Li\n0.000193 0.499919 0.499942 Li\n0.749825 0.749762 0.500361 Li\n0.250235 0.250787 0.499519 Li\n0.000007 0.999928 0.499593 Li\n0.499866 0.499924 0.499927 Li\n0.500147 0.501185 0.999654 V\n0.000300 0.999800 0.999459 V\n0.749488 0.750448 0.999981 Cr\n0.999725 0.498528 0.000525 Cr\n0.250524 0.750456 0.999993 Cr\n0.250089 0.250638 0.000151 Cr\n0.499441 0.998540 0.001130 Cr\n0.749789 0.250623 0.000130 Cr\n0.889725 0.629335 0.220374 O\n0.389529 0.128753 0.220754 O\n0.112498 0.370668 0.775208 O\n0.612544 0.871009 0.775069 O\n0.129431 0.882841 0.218578 O\n0.631617 0.384346 0.215486 O\n0.390534 0.625870 0.218827 O\n0.892436 0.125980 0.214995 O\n0.652319 0.882977 0.218349 O\n0.153089 0.384481 0.215377 O\n0.868323 0.116507 0.784707 O\n0.365904 0.615493 0.785935 O\n0.608862 0.375287 0.782468 O\n0.108555 0.874243 0.782976 O\n0.346739 0.116387 0.784857 O\n0.847856 0.615356 0.786091 O\n",
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{
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],
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},
{
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"structure_string": "Li4 Fe2 S4 O16\n1.0\n5.087621 0.000000 0.000000\n0.000000 8.297052 0.000000\n-4.744407 0.000000 7.618566\nLi Fe S O\n4 2 4 16\ndirect\n0.016835 0.862531 0.600948 Li\n0.983165 0.362531 0.899052 Li\n0.983165 0.137469 0.399052 Li\n0.016835 0.637469 0.100948 Li\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.332224 0.195415 0.803104 S\n0.667776 0.695415 0.696896 S\n0.667776 0.804585 0.196896 S\n0.332224 0.304585 0.303104 S\n0.181983 0.082195 0.653973 O\n0.818017 0.582195 0.846027 O\n0.818017 0.917805 0.346027 O\n0.181983 0.417805 0.153973 O\n0.202863 0.361692 0.749105 O\n0.797137 0.861692 0.750895 O\n0.797137 0.638308 0.250895 O\n0.202863 0.138308 0.249105 O\n0.277852 0.148542 0.945023 O\n0.722148 0.648542 0.554977 O\n0.722148 0.851458 0.054977 O\n0.277852 0.351458 0.445023 O\n0.673734 0.196717 0.877012 O\n0.326266 0.696717 0.622988 O\n0.326266 0.803283 0.122988 O\n0.673734 0.303283 0.377012 O\n",
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],
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"density_atomic": 0.08084656093327887,
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"volume_molar": 7.4488521100730045,
"formula_full": "Li4 Fe2 S4 O16",
"formula_reduced": "Li2Fe(SO4)2",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:37:25.924000Z",
"spacegroup": 14
},
{
"id": "mp-1078829",
"created_at": "2022-09-04T14:46:24.906034Z",
"structure_string": "Gd4 Cl6\n1.0\n1.959249 7.638185 0.000000\n-1.959249 7.638185 0.000000\n0.000000 4.647789 9.048041\nGd Cl\n4 6\ndirect\n0.450766 0.450766 0.347185 Gd\n0.723696 0.723696 0.757419 Gd\n0.999124 0.999124 0.996997 Gd\n0.178809 0.178809 0.105267 Gd\n0.539759 0.539759 0.783046 Cl\n0.635281 0.635281 0.319185 Cl\n0.927874 0.927874 0.563910 Cl\n0.245326 0.245326 0.537519 Cl\n0.361470 0.361470 0.166705 Cl\n0.819092 0.819092 0.935433 Cl\n",
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],
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"formula_full": "Gd4 Cl6",
"formula_reduced": "Gd2Cl3",
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"energy": -89.52192481,
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"updated_at": "2021-11-28T01:37:39.859000Z",
"spacegroup": 12
}
]
}