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{
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"formula_full": "Tl64 Cl96",
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{
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"created_at": "2022-09-04T14:45:06.826401Z",
"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 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O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
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"elements": [
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"formula_full": "Ca32 Ti12 Mn20 O96",
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"updated_at": "2021-11-28T01:36:52.608000Z",
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{
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{
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{
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{
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"volume_molar": 9.848209018731605,
"formula_full": "Rb16 Si40 Ni8 O96",
"formula_reduced": "Rb2Si5NiO12",
"formula_anonymous": "AB2C5D12",
"energy": -1217.53376274,
"energy_per_atom": -7.609586017124999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1131.25376274,
"band_gap": 3.8397,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.154000Z",
"spacegroup": 61
},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 Si\n0.892921 0.343157 0.399621 Si\n0.392921 0.343157 0.100379 Si\n0.892921 0.156843 0.899621 Si\n0.607079 0.843157 0.399621 Si\n0.107079 0.656843 0.600379 Si\n0.104070 0.110696 0.860133 Si\n0.604070 0.389304 0.139867 Si\n0.895930 0.610696 0.639867 Si\n0.395930 0.889304 0.360133 Si\n0.895930 0.889304 0.139867 Si\n0.395930 0.610696 0.860133 Si\n0.104070 0.389304 0.360133 Si\n0.604070 0.110696 0.639867 Si\n0.141160 0.615407 0.384008 Si\n0.641160 0.884593 0.615992 Si\n0.858840 0.115407 0.115992 Si\n0.358840 0.384593 0.884008 Si\n0.858840 0.384593 0.615992 Si\n0.358840 0.115407 0.384008 Si\n0.141160 0.884593 0.884008 Si\n0.641160 0.615407 0.115992 Si\n0.426009 0.373245 0.678333 Si\n0.926009 0.126755 0.321667 Si\n0.573991 0.873245 0.821667 Si\n0.073991 0.626755 0.178333 Si\n0.573991 0.626755 0.321667 Si\n0.073991 0.873245 0.678333 Si\n0.426009 0.126755 0.178333 Si\n0.926009 0.373245 0.821667 Si\n0.322251 0.922001 0.149859 Si\n0.822251 0.577999 0.850141 Si\n0.677749 0.422001 0.350141 Si\n0.177749 0.077999 0.649859 Si\n0.677749 0.077999 0.850141 Si\n0.177749 0.422001 0.149859 Si\n0.322251 0.577999 0.649859 Si\n0.822251 0.922001 0.350141 Si\n0.983085 0.393612 0.338364 O\n0.483085 0.106388 0.661636 O\n0.016915 0.893612 0.161636 O\n0.516915 0.606388 0.838364 O\n0.016915 0.606388 0.661636 O\n0.516915 0.893612 0.338364 O\n0.983085 0.106388 0.838364 O\n0.483085 0.393612 0.161636 O\n0.643277 0.496570 0.105861 O\n0.143277 0.003430 0.894139 O\n0.356723 0.996570 0.394139 O\n0.856723 0.503430 0.605861 O\n0.356723 0.503430 0.894139 O\n0.856723 0.996570 0.105861 O\n0.643277 0.003430 0.605861 O\n0.143277 0.496570 0.394139 O\n0.913546 0.156084 0.016224 O\n0.413546 0.343916 0.983776 O\n0.086454 0.656084 0.483776 O\n0.586454 0.843916 0.516224 O\n0.086454 0.843916 0.983776 O\n0.586454 0.656084 0.016224 O\n0.913546 0.343916 0.516224 O\n0.413546 0.156084 0.483776 O\n0.253290 0.340042 0.866134 O\n0.753290 0.159958 0.133866 O\n0.746710 0.840042 0.633866 O\n0.246710 0.659958 0.366134 O\n0.746710 0.659958 0.133866 O\n0.246710 0.840042 0.866134 O\n0.253290 0.159958 0.366134 O\n0.753290 0.340042 0.633866 O\n0.123105 0.727847 0.130781 O\n0.623105 0.772153 0.869219 O\n0.876895 0.227847 0.369219 O\n0.376895 0.272153 0.630781 O\n0.876895 0.272153 0.869219 O\n0.376895 0.227847 0.130781 O\n0.123105 0.772153 0.630781 O\n0.623105 0.727847 0.369219 O\n0.843938 0.632898 0.745812 O\n0.343938 0.867102 0.254188 O\n0.156062 0.132898 0.754188 O\n0.656062 0.367102 0.245812 O\n0.156062 0.367102 0.254188 O\n0.656062 0.132898 0.745812 O\n0.843938 0.867102 0.245812 O\n0.343938 0.632898 0.754188 O\n0.470116 0.901683 0.866006 O\n0.970116 0.598317 0.133994 O\n0.529884 0.401683 0.633994 O\n0.029884 0.098317 0.366006 O\n0.529884 0.098317 0.133994 O\n0.029884 0.401683 0.866006 O\n0.470116 0.598317 0.366006 O\n0.970116 0.901683 0.633994 O\n0.159913 0.957938 0.660367 O\n0.659913 0.542062 0.339633 O\n0.840087 0.457938 0.839633 O\n0.340087 0.042062 0.160367 O\n0.840087 0.042062 0.339633 O\n0.340087 0.457938 0.660367 O\n0.159913 0.542062 0.160367 O\n0.659913 0.957938 0.839633 O\n0.387197 0.627242 0.567528 O\n0.887197 0.872758 0.432472 O\n0.612803 0.127242 0.932472 O\n0.112803 0.372758 0.067528 O\n0.612803 0.372758 0.432472 O\n0.112803 0.127242 0.567528 O\n0.387197 0.872758 0.067528 O\n0.887197 0.627242 0.932472 O\n0.702771 0.909479 0.370337 O\n0.202771 0.590521 0.629663 O\n0.297229 0.409479 0.129663 O\n0.797229 0.090521 0.870337 O\n0.297229 0.090521 0.629663 O\n0.797229 0.409479 0.370337 O\n0.702771 0.590521 0.870337 O\n0.202771 0.909479 0.129663 O\n0.627852 0.187907 0.557768 O\n0.127852 0.312093 0.442232 O\n0.372148 0.687907 0.942232 O\n0.872148 0.812093 0.057768 O\n0.372148 0.812093 0.442232 O\n0.872148 0.687907 0.557768 O\n0.627852 0.312093 0.057768 O\n0.127852 0.187907 0.942232 O\n0.436578 0.146436 0.296485 O\n0.936578 0.353564 0.703515 O\n0.563422 0.646436 0.203515 O\n0.063422 0.853564 0.796485 O\n0.563422 0.853564 0.703515 O\n0.063422 0.646436 0.296485 O\n0.436578 0.353564 0.796485 O\n0.936578 0.146436 0.203515 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.7259424881750096,
"density_atomic": 0.06222181470382804,
"volume": 2571.445412860265,
"volume_molar": 9.678503895563018,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1218.6019388,
"energy_per_atom": -7.6162621175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1152.6499388,
"band_gap": 4.1926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.959000Z",
"spacegroup": 61
}
]
}