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{
"id": "mp-998762",
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"structure_string": "Mn1 Tl1 F3\n1.0\n4.316178 0.000000 0.000000\n0.000000 4.316178 0.000000\n0.000000 0.000000 4.316178\nMn Tl F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Tl\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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{
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{
"id": "mp-998758",
"created_at": "2022-09-04T14:39:24.851994Z",
"structure_string": "Tl8 Hg8 F24\n1.0\n6.379162 0.000000 0.000000\n0.000000 9.050819 0.000000\n0.000000 0.000000 13.144003\nTl Hg F\n8 8 24\ndirect\n0.258579 0.000000 0.881477 Tl\n0.758579 0.000000 0.618523 Tl\n0.741421 0.000000 0.118523 Tl\n0.241421 0.000000 0.381477 Tl\n0.251259 0.500000 0.872533 Tl\n0.751259 0.500000 0.627467 Tl\n0.748741 0.500000 0.127467 Tl\n0.248741 0.500000 0.372533 Tl\n0.744216 0.250023 0.874518 Hg\n0.244216 0.749977 0.625482 Hg\n0.255784 0.250023 0.125482 Hg\n0.755784 0.749977 0.374518 Hg\n0.255784 0.749977 0.125482 Hg\n0.755784 0.250023 0.374518 Hg\n0.744216 0.749977 0.874518 Hg\n0.244216 0.250023 0.625482 Hg\n0.710336 0.000000 0.829996 F\n0.210336 0.000000 0.670004 F\n0.289664 0.000000 0.170004 F\n0.789664 0.000000 0.329996 F\n0.697181 0.500000 0.916217 F\n0.197181 0.500000 0.583783 F\n0.302819 0.500000 0.083783 F\n0.802819 0.500000 0.416217 F\n0.958936 0.301084 0.739248 F\n0.458936 0.698916 0.760752 F\n0.041064 0.301084 0.260752 F\n0.541064 0.698916 0.239248 F\n0.041064 0.698916 0.260752 F\n0.541064 0.301084 0.239248 F\n0.958936 0.698916 0.739248 F\n0.458936 0.301084 0.760752 F\n0.000000 0.190940 0.500000 F\n0.500000 0.809060 0.000000 F\n0.000000 0.809060 0.500000 F\n0.500000 0.190940 0.000000 F\n0.000000 0.204262 0.000000 F\n0.500000 0.795738 0.500000 F\n0.000000 0.795738 0.000000 F\n0.500000 0.204262 0.500000 F\n",
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{
"id": "mp-998755",
"created_at": "2022-09-04T14:43:50.840864Z",
"structure_string": "Rb2 Sr2 Cl6\n1.0\n7.553902 -3.869244 0.000000\n7.553902 3.869244 0.000000\n5.572007 0.000000 6.401971\nRb Sr Cl\n2 2 6\ndirect\n0.859507 0.859507 0.859507 Rb\n0.140493 0.140493 0.140493 Rb\n0.656417 0.656417 0.656417 Sr\n0.343583 0.343583 0.343583 Sr\n0.703703 0.054561 0.467915 Cl\n0.467915 0.703703 0.054561 Cl\n0.054561 0.467915 0.703703 Cl\n0.296297 0.945439 0.532085 Cl\n0.945439 0.532085 0.296297 Cl\n0.532085 0.296297 0.945439 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Sr2 Cl6",
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{
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"created_at": "2022-09-04T14:39:48.192950Z",
"structure_string": "Rb2 In2 Cl6\n1.0\n6.665277 -3.849325 0.000000\n6.665277 3.849325 0.000000\n4.442218 0.000000 6.285691\nRb In Cl\n2 2 6\ndirect\n0.732393 0.732393 0.732393 Rb\n0.232393 0.232393 0.232393 Rb\n0.995433 0.995433 0.995433 In\n0.495433 0.495433 0.495433 In\n0.750155 0.192754 0.300764 Cl\n0.192754 0.300764 0.750155 Cl\n0.300764 0.750155 0.192754 Cl\n0.800764 0.692754 0.250155 Cl\n0.250155 0.800764 0.692754 Cl\n0.692754 0.250155 0.800764 Cl\n",
"nsites": 10,
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{
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"structure_string": "K2 Ag2 Cl6\n1.0\n6.222089 -3.632003 0.000000\n6.222089 3.632003 0.000000\n4.101990 0.000000 5.922796\nK Ag Cl\n2 2 6\ndirect\n0.735492 0.735492 0.735492 K\n0.235492 0.235492 0.235492 K\n0.996098 0.996098 0.996098 Ag\n0.496098 0.496098 0.496098 Ag\n0.747388 0.197145 0.295377 Cl\n0.197145 0.295377 0.747388 Cl\n0.295377 0.747388 0.197145 Cl\n0.795377 0.697145 0.247388 Cl\n0.247388 0.795377 0.697145 Cl\n0.697145 0.247388 0.795377 Cl\n",
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{
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"structure_string": "K1 Ca1 Br3\n1.0\n4.041770 4.049779 0.000000\n-4.041770 4.049779 0.000000\n0.000000 0.014344 5.716289\nK Ca Br\n1 1 3\ndirect\n0.997533 0.997533 0.000082 K\n0.494794 0.494794 0.483119 Ca\n0.495556 0.997731 0.484841 Br\n0.507937 0.507937 0.983841 Br\n0.997731 0.495556 0.484841 Br\n",
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{
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"created_at": "2022-09-04T14:44:16.507583Z",
"structure_string": "Tl2 Ag2 Cl6\n1.0\n6.240737 -3.640928 0.000000\n6.240737 3.640928 0.000000\n4.116572 0.000000 5.937760\nTl Ag Cl\n2 2 6\ndirect\n0.266886 0.266886 0.266886 Tl\n0.766886 0.766886 0.766886 Tl\n0.003726 0.003726 0.003726 Ag\n0.503726 0.503726 0.503726 Ag\n0.797224 0.250842 0.709821 Cl\n0.709821 0.797224 0.250842 Cl\n0.250842 0.709821 0.797224 Cl\n0.297224 0.209821 0.750842 Cl\n0.209821 0.750842 0.297224 Cl\n0.750842 0.297224 0.209821 Cl\n",
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{
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{
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"structure_string": "Tl1 Zn1 F3\n1.0\n4.199985 0.000000 0.000000\n0.000000 4.199985 0.000000\n0.000000 0.000000 4.199985\nTl Zn F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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"structure_string": "Tl1 Ge1 Cl3\n1.0\n3.739883 3.794992 0.000000\n-3.739883 3.794992 0.000000\n0.000000 0.100906 5.320973\nTl Ge Cl\n1 1 3\ndirect\n0.989089 0.989089 0.009017 Tl\n0.480501 0.480501 0.467459 Ge\n0.496952 0.020019 0.476890 Cl\n0.503134 0.503134 0.005613 Cl\n0.020019 0.496952 0.476890 Cl\n",
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"density_atomic": 0.03310396948351501,
"volume": 151.03928858108335,
"volume_molar": 18.191597122510895,
"formula_full": "Tl1 Ge1 Cl3",
"formula_reduced": "TlGeCl3",
"formula_anonymous": "ABC3",
"energy": -18.7966069,
"energy_per_atom": -3.7593213800000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.9546069,
"band_gap": 1.3779,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.548000Z",
"spacegroup": 8
}
]
}