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{
"id": "mp-574571",
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"structure_string": "Rb12 Y4 Cl24\n1.0\n4.011005 13.090610 0.000000\n-4.011005 13.090610 0.000000\n0.000000 2.159059 12.893263\nRb Y Cl\n12 4 24\ndirect\n0.205737 0.694874 0.933373 Rb\n0.351007 0.975261 0.194794 Rb\n0.838199 0.468691 0.353507 Rb\n0.694874 0.205737 0.433373 Rb\n0.531309 0.161801 0.146493 Rb\n0.468691 0.838199 0.853507 Rb\n0.794263 0.305126 0.066627 Rb\n0.305126 0.794263 0.566627 Rb\n0.975261 0.351007 0.694794 Rb\n0.648993 0.024739 0.805206 Rb\n0.024739 0.648993 0.305206 Rb\n0.161801 0.531309 0.646493 Rb\n0.208497 0.791503 0.250000 Y\n0.791503 0.208497 0.750000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.615077 0.725290 0.577336 Cl\n0.374629 0.505241 0.180587 Cl\n0.150524 0.209222 0.965804 Cl\n0.505241 0.374629 0.680587 Cl\n0.137183 0.364337 0.186570 Cl\n0.849476 0.790778 0.034196 Cl\n0.790778 0.849476 0.534196 Cl\n0.625371 0.494759 0.819413 Cl\n0.901266 0.976905 0.204081 Cl\n0.023095 0.098734 0.295919 Cl\n0.725290 0.615077 0.077336 Cl\n0.635663 0.862817 0.313430 Cl\n0.384923 0.274710 0.422664 Cl\n0.209222 0.150524 0.465804 Cl\n0.494759 0.625371 0.319413 Cl\n0.275936 0.836062 0.063299 Cl\n0.836062 0.275936 0.563299 Cl\n0.163938 0.724064 0.436701 Cl\n0.862817 0.635663 0.813430 Cl\n0.976905 0.901266 0.704081 Cl\n0.098734 0.023095 0.795919 Cl\n0.724064 0.163938 0.936701 Cl\n0.274710 0.384923 0.922664 Cl\n0.364337 0.137183 0.686570 Cl\n",
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{
"id": "mp-1096719",
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"structure_string": "Zr1 Sc1 Tl2\n1.0\n-5.874359 6.313516 9.126803\n5.874359 -6.313516 9.126803\n5.874359 6.313516 -9.126803\nZr Sc Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.249291 0.249291 Tl\n0.000000 0.750709 0.750709 Tl\n",
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},
{
"id": "mp-1016059",
"created_at": "2022-09-04T14:44:31.655842Z",
"structure_string": "Cr16 N32\n1.0\n-5.459630 5.459630 11.356998\n5.459630 -5.459630 11.356998\n5.459630 5.459630 -11.356998\nCr N\n16 32\ndirect\n0.329292 0.521649 0.493248 Cr\n0.028402 0.836044 0.506752 Cr\n0.721598 0.413956 0.993248 Cr\n0.420708 0.728351 0.006752 Cr\n0.329292 0.836044 0.807642 Cr\n0.028402 0.521649 0.192358 Cr\n0.721598 0.728351 0.307642 Cr\n0.420708 0.413956 0.692358 Cr\n0.163956 0.971598 0.493248 Cr\n0.478351 0.670708 0.506752 Cr\n0.271649 0.579292 0.993248 Cr\n0.586044 0.278402 0.006752 Cr\n0.163956 0.670708 0.192358 Cr\n0.478351 0.971598 0.807642 Cr\n0.271649 0.278402 0.692358 Cr\n0.586044 0.579292 0.307642 Cr\n0.445794 0.554206 0.500000 N\n0.054206 0.945794 0.500000 N\n0.695794 0.304206 0.000000 N\n0.304206 0.695794 0.000000 N\n0.445794 0.945794 0.891588 N\n0.054206 0.554206 0.108412 N\n0.695794 0.695794 0.391588 N\n0.304206 0.304206 0.608412 N\n0.422317 0.573804 0.848513 N\n0.725290 0.573804 0.151487 N\n0.024710 0.676196 0.348513 N\n0.327683 0.676196 0.651487 N\n0.426196 0.274710 0.848513 N\n0.426196 0.577683 0.151487 N\n0.323804 0.672317 0.348513 N\n0.323804 0.975290 0.651487 N\n0.581637 0.784715 0.203078 N\n0.581637 0.378560 0.796922 N\n0.168363 0.871440 0.703078 N\n0.168363 0.465285 0.296922 N\n0.621440 0.418363 0.203078 N\n0.215285 0.418363 0.796922 N\n0.534715 0.831637 0.703078 N\n0.128560 0.831637 0.296922 N\n0.375000 0.415252 0.540252 N\n0.875000 0.834748 0.459748 N\n0.875000 0.415252 0.040252 N\n0.375000 0.834748 0.959748 N\n0.165252 0.125000 0.540252 N\n0.584748 0.625000 0.459748 N\n0.165252 0.625000 0.040252 N\n0.584748 0.125000 0.959748 N\n",
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"elements": [
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"formula_full": "Cr16 N32",
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},
{
"id": "mp-851120",
"created_at": "2022-09-04T14:47:58.129625Z",
"structure_string": "K2 Na4 Li6 Zr4 Si24 O60\n1.0\n5.233919 -9.065413 0.000000\n5.233919 9.065413 0.000000\n0.000000 0.000000 14.269970\nK Na Li Zr Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.666667 0.333333 0.500000 Na\n0.000000 0.500000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.500000 0.000000 0.750000 Li\n0.333333 0.666667 0.250000 Zr\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.666667 0.333333 0.750000 Zr\n0.108110 0.761952 0.389005 Si\n0.108110 0.761952 0.610995 Si\n0.238048 0.891890 0.110995 Si\n0.238048 0.891890 0.889005 Si\n0.108110 0.346158 0.110995 Si\n0.108110 0.346158 0.889005 Si\n0.238048 0.346158 0.389005 Si\n0.238048 0.346158 0.610995 Si\n0.653842 0.891890 0.389005 Si\n0.653842 0.891890 0.610995 Si\n0.346158 0.238048 0.110995 Si\n0.346158 0.238048 0.889005 Si\n0.653842 0.761952 0.110995 Si\n0.653842 0.761952 0.889005 Si\n0.346158 0.108110 0.610995 Si\n0.346158 0.108110 0.389005 Si\n0.761952 0.653842 0.389005 Si\n0.761952 0.653842 0.610995 Si\n0.891890 0.653842 0.889005 Si\n0.891890 0.653842 0.110995 Si\n0.761952 0.108110 0.110995 Si\n0.761952 0.108110 0.889005 Si\n0.891890 0.238048 0.389005 Si\n0.891890 0.238048 0.610995 Si\n0.059853 0.788177 0.130614 O\n0.059853 0.788177 0.869386 O\n0.211823 0.940147 0.369386 O\n0.211823 0.940147 0.630614 O\n0.130651 0.730771 0.500000 O\n0.269229 0.869349 0.000000 O\n0.148955 0.661616 0.325570 O\n0.148955 0.661616 0.674430 O\n0.148955 0.487339 0.174430 O\n0.148955 0.487339 0.825570 O\n0.059853 0.271676 0.369386 O\n0.059853 0.271676 0.630614 O\n0.338384 0.851045 0.174430 O\n0.338384 0.851045 0.825570 O\n0.130651 0.399880 0.000000 O\n0.269229 0.399880 0.500000 O\n0.512661 0.851045 0.325570 O\n0.512661 0.851045 0.674430 O\n0.211823 0.271676 0.130614 O\n0.211823 0.271676 0.869386 O\n0.338384 0.487339 0.674430 O\n0.338384 0.487339 0.325570 O\n0.512661 0.661616 0.174430 O\n0.512661 0.661616 0.825570 O\n0.600120 0.869349 0.500000 O\n0.271676 0.211823 0.369386 O\n0.271676 0.211823 0.630614 O\n0.600120 0.730771 0.000000 O\n0.728324 0.940147 0.130614 O\n0.728324 0.940147 0.869386 O\n0.271676 0.059853 0.130614 O\n0.271676 0.059853 0.869386 O\n0.399880 0.269229 0.000000 O\n0.728324 0.788177 0.369386 O\n0.728324 0.788177 0.630614 O\n0.399880 0.130651 0.500000 O\n0.487339 0.338384 0.174430 O\n0.487339 0.338384 0.825570 O\n0.661616 0.512661 0.325570 O\n0.661616 0.512661 0.674430 O\n0.788177 0.728324 0.130614 O\n0.788177 0.728324 0.869386 O\n0.487339 0.148955 0.325570 O\n0.487339 0.148955 0.674430 O\n0.730771 0.600120 0.500000 O\n0.869349 0.600120 0.000000 O\n0.661616 0.148955 0.174430 O\n0.661616 0.148955 0.825570 O\n0.940147 0.728324 0.369386 O\n0.940147 0.728324 0.630614 O\n0.851045 0.512661 0.174430 O\n0.851045 0.512661 0.825570 O\n0.851045 0.338384 0.325570 O\n0.851045 0.338384 0.674430 O\n0.730771 0.130651 0.000000 O\n0.869349 0.269229 0.500000 O\n0.788177 0.059853 0.369386 O\n0.788177 0.059853 0.630614 O\n0.940147 0.211823 0.130614 O\n0.940147 0.211823 0.869386 O\n",
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"formula_full": "K2 Na4 Li6 Zr4 Si24 O60",
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{
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{
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"volume_molar": 15.999980806728594,
"formula_full": "Pr15 Cl36",
"formula_reduced": "Pr5Cl12",
"formula_anonymous": "A5B12",
"energy": -266.09375861,
"energy_per_atom": -5.217524678627451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.98975861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1212607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.812000Z",
"spacegroup": 147
},
{
"id": "mp-1199284",
"created_at": "2022-09-04T14:46:35.766721Z",
"structure_string": "Gd16 Ga4 Sb4 S36\n1.0\n0.000000 -6.993323 -7.101640\n0.000000 -6.993323 7.101640\n-13.643585 0.000000 0.000000\nGd Ga Sb S\n16 4 4 36\ndirect\n0.127621 0.090954 0.814101 Gd\n0.909046 0.872379 0.185899 Gd\n0.627621 0.590954 0.685899 Gd\n0.409046 0.372379 0.314101 Gd\n0.335962 0.320426 0.600967 Gd\n0.679574 0.664038 0.399033 Gd\n0.835962 0.820426 0.899033 Gd\n0.179574 0.164038 0.100967 Gd\n0.625496 0.043008 0.681612 Gd\n0.956992 0.374504 0.318388 Gd\n0.125496 0.543008 0.818388 Gd\n0.456992 0.874504 0.181612 Gd\n0.449671 0.327477 0.896180 Gd\n0.672523 0.550329 0.103820 Gd\n0.949671 0.827477 0.603820 Gd\n0.172523 0.050329 0.396180 Gd\n0.385995 0.824132 0.907812 Ga\n0.175868 0.614005 0.092188 Ga\n0.885995 0.324132 0.592188 Ga\n0.675868 0.114005 0.407812 Ga\n0.328704 0.831737 0.612988 Sb\n0.168263 0.671296 0.387012 Sb\n0.828704 0.331737 0.887012 Sb\n0.668263 0.171296 0.112988 Sb\n0.164426 0.015369 0.599411 S\n0.984631 0.835574 0.400589 S\n0.664426 0.515369 0.900589 S\n0.484631 0.335574 0.099411 S\n0.664952 0.146493 0.918727 S\n0.853507 0.335048 0.081273 S\n0.164952 0.646493 0.581273 S\n0.353507 0.835048 0.418727 S\n0.204830 0.817974 0.802218 S\n0.182026 0.795170 0.197782 S\n0.704830 0.317974 0.697782 S\n0.682026 0.295170 0.302218 S\n0.574740 0.821505 0.809628 S\n0.178495 0.425260 0.190372 S\n0.074740 0.321505 0.690372 S\n0.678495 0.925260 0.309628 S\n0.871964 0.128036 0.500000 S\n0.371964 0.628036 -0.000000 S\n0.491223 0.118638 0.507752 S\n0.881362 0.508777 0.492248 S\n0.991223 0.618638 0.992248 S\n0.381362 0.008777 0.007752 S\n0.680278 0.813720 0.567851 S\n0.186280 0.319722 0.432149 S\n0.180278 0.313720 0.932149 S\n0.686280 0.819722 0.067851 S\n0.881376 0.003933 0.750985 S\n0.996067 0.118624 0.249015 S\n0.381376 0.503933 0.749015 S\n0.496067 0.618624 0.250985 S\n0.500158 0.499842 0.500000 S\n0.000158 0.999842 -0.000000 S\n0.390245 0.141455 0.754120 S\n0.858545 0.609755 0.245880 S\n0.890245 0.641455 0.745880 S\n0.358545 0.109755 0.254120 S\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Gd",
"Ga",
"Sb",
"S"
],
"chemical_system": "Ga-Gd-S-Sb",
"density": 5.435838265241365,
"density_atomic": 0.044274178670546394,
"volume": 1355.191712227409,
"volume_molar": 13.601925413031449,
"formula_full": "Gd16 Ga4 Sb4 S36",
"formula_reduced": "Gd4GaSbS9",
"formula_anonymous": "ABC4D9",
"energy": -513.4870429399999,
"energy_per_atom": -8.558117382333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.3790429399999,
"band_gap": 1.5180000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9527216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.521000Z",
"spacegroup": 41
}
]
}