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{
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"spacegroup": 142
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{
"id": "mp-489",
"created_at": "2022-09-04T14:48:14.183169Z",
"structure_string": "Ge12 Ir3\n1.0\n3.149632 -5.455323 0.000000\n3.149632 5.455323 0.000000\n0.000000 0.000000 7.894168\nGe Ir\n12 3\ndirect\n0.000000 0.618283 0.666667 Ge\n0.000000 0.079210 0.666667 Ge\n0.778630 0.265429 0.885917 Ge\n0.381717 0.381717 0.000000 Ge\n0.221370 0.486800 0.447416 Ge\n0.486800 0.221370 0.552584 Ge\n0.513200 0.734571 0.780749 Ge\n0.618283 0.000000 0.333333 Ge\n0.920790 0.920790 0.000000 Ge\n0.079210 0.000000 0.333333 Ge\n0.265429 0.778630 0.114083 Ge\n0.734571 0.513200 0.219251 Ge\n0.682413 0.682413 0.500000 Ir\n0.000000 0.317587 0.166667 Ir\n0.317587 0.000000 0.833333 Ir\n",
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{
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{
"id": "mp-1039443",
"created_at": "2022-09-04T14:48:22.839849Z",
"structure_string": "Mg3 Cd3\n1.0\n1.561932 -2.705345 0.000000\n1.561932 2.705345 0.000000\n0.000000 0.000000 16.093345\nMg Cd\n3 3\ndirect\n0.666667 0.333333 0.667887 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.332113 Mg\n0.666667 0.333333 0.000000 Cd\n0.000000 0.000000 0.831977 Cd\n0.000000 0.000000 0.168023 Cd\n",
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{
"id": "mp-722960",
"created_at": "2022-09-04T14:48:24.374706Z",
"structure_string": "Cd14 P20\n1.0\n0.000000 11.650864 13.958528\n2.345661 0.000000 13.958528\n2.345661 11.650864 0.000000\nCd P\n14 20\ndirect\n0.572823 0.526551 0.932610 Cd\n0.982042 0.923850 0.514292 Cd\n0.324015 0.269952 0.672280 Cd\n0.723196 0.680398 0.283529 Cd\n0.194106 0.970006 0.565192 Cd\n0.260237 0.574699 0.981831 Cd\n0.685126 0.982078 0.053543 Cd\n0.274176 0.063848 0.990447 Cd\n0.931939 0.490721 0.833137 Cd\n0.755268 0.817675 0.477358 Cd\n0.426026 0.497420 0.312739 Cd\n0.775466 0.298002 0.490098 Cd\n0.246545 0.254933 0.253617 Cd\n0.005207 0.993320 0.998663 Cd\n0.669493 0.460544 0.244490 P\n0.630207 0.243943 0.454392 P\n0.005407 0.622271 0.581517 P\n0.794666 0.575329 0.622720 P\n0.983637 0.279959 0.926962 P\n0.813442 0.929199 0.272019 P\n0.329468 0.429339 0.259847 P\n0.983370 0.256700 0.431129 P\n0.887830 0.116454 0.781302 P\n0.226765 0.767684 0.110862 P\n0.466320 0.035649 0.369462 P\n0.142960 0.350813 0.022149 P\n0.322992 0.905750 0.244790 P\n0.523569 0.244278 0.904850 P\n0.482205 0.649384 0.590108 P\n0.265449 0.605331 0.664345 P\n0.652046 0.973621 0.777852 P\n0.591175 0.781134 0.977369 P\n0.338983 0.930356 0.724869 P\n0.008517 0.722142 0.921252 P\n",
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{
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"structure_string": "Ce4 Se8\n1.0\n6.357111 -7.204757 0.000000\n6.357111 7.204757 0.000000\n0.000000 0.000000 7.935399\nCe Se\n4 8\ndirect\n0.044675 0.349277 0.144167 Ce\n0.349277 0.044675 0.855833 Ce\n0.955325 0.650723 0.644167 Ce\n0.650723 0.955325 0.355833 Ce\n0.106256 0.524113 0.411973 Se\n0.524113 0.106256 0.588027 Se\n0.893744 0.475887 0.911973 Se\n0.475887 0.893744 0.088027 Se\n0.894693 0.105307 0.250000 Se\n0.105307 0.894693 0.750000 Se\n0.713131 0.713131 0.500000 Se\n0.286869 0.286869 0.000000 Se\n",
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{
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{
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"id": "mp-684898",
"created_at": "2022-09-04T14:48:16.581125Z",
"structure_string": "Cu18 S11\n1.0\n-3.839476 0.000000 0.000000\n1.901705 3.350729 0.000000\n-0.708252 -1.535395 -35.053640\nCu S\n18 11\ndirect\n0.032294 0.060847 0.080752 Cu\n0.318772 0.724190 0.152520 Cu\n0.583100 0.907637 0.217079 Cu\n0.829240 0.546169 0.256492 Cu\n0.078073 0.141792 0.335949 Cu\n0.192654 0.380050 0.402372 Cu\n0.520205 0.039950 0.439030 Cu\n0.850555 0.696585 0.524411 Cu\n0.881181 0.766999 0.652740 Cu\n0.242400 0.491178 0.745135 Cu\n0.206933 0.407319 0.604327 Cu\n0.567179 0.131187 0.696657 Cu\n0.609319 0.225072 0.837269 Cu\n0.995169 0.986030 0.931331 Cu\n0.937773 0.868520 0.791115 Cu\n0.322721 0.631138 0.885654 Cu\n0.335295 0.672988 0.965981 Cu\n0.677560 0.366886 0.999519 Cu\n0.012448 0.035305 0.003903 S\n0.365389 0.729416 0.089935 S\n0.711094 0.454794 0.183919 S\n0.483302 0.958660 0.368410 S\n0.140224 0.205916 0.273926 S\n0.852036 0.704712 0.458161 S\n0.547443 0.094158 0.630566 S\n0.185896 0.371586 0.541270 S\n0.908856 0.819751 0.722709 S\n0.649227 0.297214 0.902426 S\n0.273845 0.548320 0.812988 S\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 5.510536883129754,
"density_atomic": 0.06430631360145132,
"volume": 450.9666061676641,
"volume_molar": 9.364773725521234,
"formula_full": "Cu18 S11",
"formula_reduced": "Cu18S11",
"formula_anonymous": "A11B18",
"energy": -127.05576927,
"energy_per_atom": -4.381233423103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.52276927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.168000Z",
"spacegroup": 1
}
]
}