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{
"id": "mp-560043",
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"structure_string": "K1 Sb4 F13\n1.0\n-5.118842 5.118842 2.976992\n5.118842 -5.118842 2.976992\n5.118842 5.118842 -2.976992\nK Sb F\n1 4 13\ndirect\n0.500000 0.500000 0.000000 K\n0.269030 0.997593 0.266624 Sb\n0.002407 0.269030 0.271437 Sb\n0.997593 0.730970 0.728563 Sb\n0.730970 0.002407 0.733376 Sb\n0.649650 0.961219 0.091452 F\n0.441802 0.350350 0.311569 F\n0.038781 0.130233 0.688431 F\n0.869767 0.558198 0.908548 F\n0.424352 0.113468 0.537820 F\n0.113468 0.575648 0.689117 F\n0.350350 0.038781 0.908548 F\n0.886532 0.424352 0.310883 F\n0.575648 0.886532 0.462180 F\n0.558198 0.649650 0.688431 F\n0.961219 0.869767 0.311569 F\n0.000000 0.000000 0.000000 F\n0.130233 0.441802 0.091452 F\n",
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{
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"formula_full": "Rb36 Fe8 Se28",
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{
"id": "mp-648140",
"created_at": "2022-09-04T14:44:16.340772Z",
"structure_string": "Na8 Al8 S12 Cl32 O24\n1.0\n10.168009 0.000000 0.000000\n0.000000 6.448017 0.000000\n0.000000 4.431217 31.883209\nNa Al S Cl O\n8 8 12 32 24\ndirect\n0.659975 0.145763 0.558975 Na\n0.840025 0.145763 0.058975 Na\n0.011741 0.321818 0.297784 Na\n0.988259 0.678182 0.702216 Na\n0.511741 0.678182 0.202216 Na\n0.488259 0.321818 0.797784 Na\n0.159975 0.854237 0.941025 Na\n0.340025 0.854237 0.441025 Na\n0.788204 0.198358 0.197409 Al\n0.711796 0.198358 0.697409 Al\n0.228800 0.315071 0.035886 Al\n0.288204 0.801642 0.302591 Al\n0.771200 0.684929 0.964114 Al\n0.211796 0.801642 0.802591 Al\n0.728800 0.684929 0.464114 Al\n0.271200 0.315071 0.535886 Al\n0.026388 0.175244 0.417251 S\n0.037463 0.764359 0.133790 S\n0.822166 0.806319 0.315050 S\n0.462537 0.764359 0.633790 S\n0.973612 0.824756 0.582749 S\n0.526388 0.824756 0.082749 S\n0.473612 0.175244 0.917251 S\n0.962537 0.235641 0.866210 S\n0.677834 0.806319 0.815050 S\n0.177834 0.193681 0.684950 S\n0.537463 0.235641 0.366210 S\n0.322166 0.193681 0.184950 S\n0.729857 0.336902 0.135299 Cl\n0.990667 0.280350 0.208686 Cl\n0.225034 0.141091 0.795368 Cl\n0.378245 0.293370 0.084100 Cl\n0.121755 0.293370 0.584100 Cl\n0.318871 0.004802 0.522380 Cl\n0.805842 0.491783 0.518975 Cl\n0.332128 0.687807 0.755460 Cl\n0.448606 0.447867 0.558787 Cl\n0.194158 0.508217 0.481025 Cl\n0.621755 0.706630 0.915900 Cl\n0.167872 0.687807 0.255460 Cl\n0.818871 0.995198 0.977620 Cl\n0.681129 0.995198 0.477620 Cl\n0.270143 0.663098 0.864701 Cl\n0.948606 0.552133 0.941213 Cl\n0.878245 0.706630 0.415900 Cl\n0.667872 0.312193 0.244540 Cl\n0.009333 0.719650 0.791314 Cl\n0.725034 0.858909 0.704632 Cl\n0.181129 0.004802 0.022380 Cl\n0.229857 0.663098 0.364701 Cl\n0.051394 0.447867 0.058787 Cl\n0.770143 0.336902 0.635299 Cl\n0.305842 0.508217 0.981025 Cl\n0.274966 0.141091 0.295368 Cl\n0.694158 0.491783 0.018975 Cl\n0.774966 0.858909 0.204632 Cl\n0.490667 0.719650 0.291314 Cl\n0.551394 0.552133 0.441213 Cl\n0.509333 0.280350 0.708686 Cl\n0.832128 0.312193 0.744540 Cl\n0.330815 0.838064 0.640803 O\n0.508722 0.755926 0.127239 O\n0.419334 0.027607 0.192051 O\n0.133605 0.403875 0.689019 O\n0.866395 0.596125 0.310981 O\n0.580666 0.972393 0.807949 O\n0.643688 0.944531 0.070320 O\n0.491278 0.244074 0.872761 O\n0.049083 0.095258 0.892781 O\n0.919334 0.972393 0.307949 O\n0.356312 0.055469 0.929680 O\n0.366395 0.403875 0.189019 O\n0.991278 0.755926 0.627239 O\n0.549083 0.904742 0.607219 O\n0.080666 0.027607 0.692051 O\n0.633605 0.596125 0.810981 O\n0.169185 0.838064 0.140803 O\n0.669185 0.161936 0.359197 O\n0.450917 0.095258 0.392781 O\n0.143688 0.055469 0.429680 O\n0.950917 0.904742 0.107219 O\n0.830815 0.161936 0.859197 O\n0.008722 0.244074 0.372761 O\n0.856312 0.944531 0.570320 O\n",
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"formula_full": "Na8 Al8 S12 Cl32 O24",
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{
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"structure_string": "Ho20 Ir12\n1.0\n10.846349 0.000000 0.000000\n0.000000 10.846349 0.000000\n0.000000 0.000000 6.359960\nHo Ir\n20 12\ndirect\n0.291055 0.087903 0.378113 Ho\n0.291055 0.912097 0.878113 Ho\n0.708945 0.087903 0.878113 Ho\n0.708945 0.912097 0.378113 Ho\n0.587903 0.791055 0.878113 Ho\n0.587903 0.208945 0.378113 Ho\n0.412097 0.791055 0.378113 Ho\n0.412097 0.208945 0.878113 Ho\n0.208945 0.412097 0.621887 Ho\n0.208945 0.587903 0.121887 Ho\n0.791055 0.412097 0.121887 Ho\n0.791055 0.587903 0.621887 Ho\n0.912097 0.708945 0.121887 Ho\n0.912097 0.291055 0.621887 Ho\n0.087903 0.708945 0.621887 Ho\n0.087903 0.291055 0.121887 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.846203 0.153797 0.250000 Ir\n0.846203 0.846203 0.750000 Ir\n0.153797 0.153797 0.750000 Ir\n0.153797 0.846203 0.250000 Ir\n0.653797 0.346203 0.750000 Ir\n0.653797 0.653797 0.250000 Ir\n0.346203 0.346203 0.250000 Ir\n0.346203 0.653797 0.750000 Ir\n0.500000 0.000000 0.119590 Ir\n0.500000 0.000000 0.619590 Ir\n0.000000 0.500000 0.880410 Ir\n0.000000 0.500000 0.380410 Ir\n",
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{
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{
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{
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{
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"id": "mp-560517",
"created_at": "2022-09-04T14:44:16.356455Z",
"structure_string": "Ti4 S4 Cl24 O4\n1.0\n10.639015 0.000000 0.000000\n0.000000 7.915578 0.000000\n0.000000 3.231583 12.562240\nTi S Cl O\n4 4 24 4\ndirect\n0.642728 0.648936 0.449600 Ti\n0.357272 0.351064 0.550400 Ti\n0.857272 0.648936 0.949600 Ti\n0.142728 0.351064 0.050400 Ti\n0.922271 0.102321 0.251117 S\n0.422271 0.897679 0.248883 S\n0.577729 0.102321 0.751117 S\n0.077729 0.897679 0.748883 S\n0.262078 0.316840 0.707110 Cl\n0.237922 0.316840 0.207110 Cl\n0.762078 0.683160 0.792890 Cl\n0.550019 0.089013 0.175324 Cl\n0.714699 0.483402 0.050935 Cl\n0.476568 0.600243 0.587443 Cl\n0.949981 0.089013 0.675324 Cl\n0.737922 0.683160 0.292890 Cl\n0.285301 0.516598 0.949065 Cl\n0.214699 0.516598 0.449065 Cl\n0.811659 0.902495 0.986107 Cl\n0.066683 0.736177 0.646065 Cl\n0.785301 0.483402 0.550935 Cl\n0.523432 0.399757 0.412557 Cl\n0.050019 0.910987 0.324676 Cl\n0.566683 0.263823 0.853935 Cl\n0.023432 0.600243 0.087443 Cl\n0.688341 0.902495 0.486107 Cl\n0.449981 0.910987 0.824676 Cl\n0.976568 0.399757 0.912557 Cl\n0.188341 0.097505 0.013893 Cl\n0.933317 0.263823 0.353935 Cl\n0.433317 0.736177 0.146065 Cl\n0.311659 0.097505 0.513893 Cl\n0.523845 0.195753 0.648703 O\n0.476155 0.804247 0.351297 O\n0.976155 0.195753 0.148703 O\n0.023845 0.804247 0.851297 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ti",
"density": 1.9378644048468385,
"density_atomic": 0.03402917031892109,
"volume": 1057.9158898853048,
"volume_molar": 17.696995558694347,
"formula_full": "Ti4 S4 Cl24 O4",
"formula_reduced": "TiSCl6O",
"formula_anonymous": "ABCD6",
"energy": -170.32293255000002,
"energy_per_atom": -4.7311925708333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.83893255,
"band_gap": 2.5839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.282000Z",
"spacegroup": 14
}
]
}