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{
"id": "mp-567490",
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{
"id": "mp-1020636",
"created_at": "2022-09-04T14:44:00.025308Z",
"structure_string": "Zn16 Si8 O32\n1.0\n6.188389 0.000000 0.000000\n0.000000 9.840289 0.000000\n0.000000 0.000000 11.035856\nZn Si O\n16 8 32\ndirect\n0.846136 0.418829 0.062801 Zn\n0.153864 0.081171 0.562801 Zn\n0.653864 0.918829 0.937199 Zn\n0.346136 0.581171 0.437199 Zn\n0.153864 0.581171 0.937199 Zn\n0.846136 0.918829 0.437199 Zn\n0.346136 0.081171 0.062801 Zn\n0.653864 0.418829 0.562801 Zn\n0.558591 0.684052 0.160478 Zn\n0.441409 0.815948 0.660478 Zn\n0.941409 0.184052 0.839522 Zn\n0.058591 0.315948 0.339522 Zn\n0.441409 0.315948 0.839522 Zn\n0.558591 0.184052 0.339522 Zn\n0.058591 0.815948 0.160478 Zn\n0.941409 0.684052 0.660478 Zn\n0.137191 0.880023 0.876348 Si\n0.862809 0.619977 0.376348 Si\n0.362809 0.380023 0.123652 Si\n0.637191 0.119977 0.623652 Si\n0.862809 0.119977 0.123652 Si\n0.137191 0.380023 0.623652 Si\n0.637191 0.619977 0.876348 Si\n0.362809 0.880023 0.376348 Si\n0.166159 0.785965 0.751784 O\n0.833841 0.714035 0.251784 O\n0.333841 0.285965 0.248216 O\n0.666159 0.214035 0.748216 O\n0.833841 0.214035 0.248216 O\n0.166159 0.285965 0.748216 O\n0.666159 0.714035 0.751784 O\n0.333841 0.785965 0.251784 O\n0.350756 0.975785 0.900552 O\n0.649244 0.524215 0.400552 O\n0.149244 0.475785 0.099448 O\n0.850756 0.024215 0.599448 O\n0.649244 0.024215 0.099448 O\n0.350756 0.475785 0.599448 O\n0.850756 0.524215 0.900552 O\n0.149244 0.975785 0.400552 O\n0.098285 0.769857 0.987462 O\n0.901715 0.730143 0.487462 O\n0.401715 0.269857 0.012538 O\n0.598285 0.230143 0.512538 O\n0.901715 0.230143 0.012538 O\n0.098285 0.269857 0.512538 O\n0.598285 0.730143 0.987462 O\n0.401715 0.769857 0.487462 O\n0.925535 0.981074 0.866087 O\n0.074465 0.518926 0.366087 O\n0.574465 0.481074 0.133913 O\n0.425535 0.018926 0.633913 O\n0.074465 0.018926 0.133913 O\n0.925535 0.481074 0.633913 O\n0.425535 0.518926 0.866087 O\n0.574465 0.981074 0.366087 O\n",
"nsites": 56,
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"elements": [
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"volume": 672.0343685947768,
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"formula_full": "Zn16 Si8 O32",
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"updated_at": "2021-11-28T01:36:21.745000Z",
"spacegroup": 61
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{
"id": "mp-1427",
"created_at": "2022-09-04T14:48:19.531494Z",
"structure_string": "Lu16 O24\n1.0\n-5.182375 5.182375 5.182375\n5.182375 -5.182375 5.182375\n5.182375 5.182375 -5.182375\nLu O\n16 24\ndirect\n0.716511 0.466511 0.250000 Lu\n0.750000 0.783489 0.033489 Lu\n0.033489 0.750000 0.783489 Lu\n0.250000 0.716511 0.466511 Lu\n0.466511 0.250000 0.716511 Lu\n0.783489 0.033489 0.750000 Lu\n0.283489 0.533489 0.750000 Lu\n0.250000 0.216511 0.966511 Lu\n0.966511 0.250000 0.216511 Lu\n0.750000 0.283489 0.533489 Lu\n0.533489 0.750000 0.283489 Lu\n0.216511 0.966511 0.250000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.488853 0.761204 0.032616 O\n0.271412 0.738796 0.227649 O\n0.011147 0.043763 0.272351 O\n0.456237 0.467384 0.228588 O\n0.467384 0.228588 0.456237 O\n0.032616 0.488853 0.761204 O\n0.738796 0.227649 0.271412 O\n0.272351 0.011147 0.043763 O\n0.761204 0.032616 0.488853 O\n0.227649 0.271412 0.738796 O\n0.043763 0.272351 0.011147 O\n0.228588 0.456237 0.467384 O\n0.511147 0.238796 0.967384 O\n0.728588 0.261204 0.772351 O\n0.988853 0.956237 0.727649 O\n0.543763 0.532616 0.771412 O\n0.771412 0.543763 0.532616 O\n0.956237 0.727649 0.988853 O\n0.772351 0.728588 0.261204 O\n0.238796 0.967384 0.511147 O\n0.727649 0.988853 0.956237 O\n0.261204 0.772351 0.728588 O\n0.967384 0.511147 0.238796 O\n0.532616 0.771412 0.543763 O\n",
"nsites": 40,
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"elements": [
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"density": 9.495146486828867,
"density_atomic": 0.0718478030934208,
"volume": 556.732402074836,
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"formula_full": "Lu16 O24",
"formula_reduced": "Lu2O3",
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"energy": -356.04940621,
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"updated_at": "2021-11-28T01:38:52.612000Z",
"spacegroup": 206
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{
"id": "mp-28146",
"created_at": "2022-09-04T14:40:29.987011Z",
"structure_string": "Li4 Ga20 O32\n1.0\n8.322542 0.000000 0.000000\n0.000000 8.322542 0.000000\n0.000000 0.000000 8.322542\nLi Ga O\n4 20 32\ndirect\n0.625000 0.625000 0.625000 Li\n0.375000 0.125000 0.875000 Li\n0.875000 0.375000 0.125000 Li\n0.125000 0.875000 0.375000 Li\n0.125000 0.365948 0.884052 Ga\n0.253198 0.253198 0.253198 Ga\n0.003198 0.496802 0.503198 Ga\n0.496802 0.503198 0.003198 Ga\n0.503198 0.003198 0.496802 Ga\n0.753198 0.246802 0.746802 Ga\n0.246802 0.746802 0.753198 Ga\n0.746802 0.753198 0.246802 Ga\n0.996802 0.996802 0.996802 Ga\n0.625000 0.134052 0.115948 Ga\n0.615948 0.875000 0.865948 Ga\n0.634052 0.384052 0.375000 Ga\n0.365948 0.884052 0.125000 Ga\n0.884052 0.125000 0.365948 Ga\n0.115948 0.625000 0.134052 Ga\n0.384052 0.375000 0.634052 Ga\n0.865948 0.615948 0.875000 Ga\n0.134052 0.115948 0.625000 Ga\n0.375000 0.634052 0.384052 Ga\n0.875000 0.865948 0.615948 Ga\n0.872728 0.884219 0.381680 O\n0.131680 0.865781 0.122728 O\n0.631680 0.634219 0.877272 O\n0.865781 0.122728 0.131680 O\n0.134219 0.622728 0.368320 O\n0.122728 0.131680 0.865781 O\n0.377272 0.868320 0.365781 O\n0.381680 0.872728 0.884219 O\n0.881680 0.627272 0.115781 O\n0.618320 0.372728 0.615781 O\n0.627272 0.115781 0.881680 O\n0.615781 0.618320 0.372728 O\n0.115781 0.881680 0.627272 O\n0.113330 0.613330 0.886670 O\n0.884219 0.381680 0.872728 O\n0.372728 0.615781 0.618320 O\n0.127272 0.384219 0.118320 O\n0.384219 0.118320 0.127272 O\n0.877272 0.631680 0.634219 O\n0.622728 0.368320 0.134219 O\n0.386670 0.386670 0.386670 O\n0.136670 0.363330 0.636670 O\n0.636670 0.136670 0.363330 O\n0.363330 0.636670 0.136670 O\n0.613330 0.886670 0.113330 O\n0.886670 0.113330 0.613330 O\n0.634219 0.877272 0.631680 O\n0.863330 0.863330 0.863330 O\n0.118320 0.127272 0.384219 O\n0.868320 0.365781 0.377272 O\n0.368320 0.134219 0.622728 O\n0.365781 0.377272 0.868320 O\n",
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{
"id": "mp-1194928",
"created_at": "2022-09-04T14:47:02.730932Z",
"structure_string": "Ca4 Ti8 Mn4 O24\n1.0\n7.598880 0.000000 0.000000\n0.000000 7.598880 0.000000\n0.000000 0.000000 7.710941\nCa Ti Mn O\n4 8 4 24\ndirect\n0.500000 0.500000 0.549039 Ca\n0.500000 0.500000 0.049039 Ca\n0.000000 0.000000 0.498193 Ca\n0.000000 0.000000 0.998193 Ca\n0.754842 0.742972 0.782299 Ti\n0.245158 0.257028 0.782299 Ti\n0.257028 0.754842 0.282299 Ti\n0.742972 0.245158 0.282299 Ti\n0.245158 0.742972 0.782299 Ti\n0.754842 0.257028 0.782299 Ti\n0.742972 0.754842 0.282299 Ti\n0.257028 0.245158 0.282299 Ti\n0.500000 0.000000 0.574962 Mn\n0.000000 0.500000 0.074962 Mn\n0.500000 0.000000 0.020250 Mn\n0.000000 0.500000 0.520250 Mn\n0.500000 0.696900 0.801746 O\n0.500000 0.303100 0.801746 O\n0.303100 0.500000 0.301746 O\n0.696900 0.500000 0.301746 O\n0.000000 0.703221 0.325539 O\n0.000000 0.296779 0.325539 O\n0.296779 0.000000 0.825539 O\n0.703221 0.000000 0.825539 O\n0.000000 0.803282 0.732297 O\n0.000000 0.196718 0.732297 O\n0.196718 0.000000 0.232297 O\n0.803282 0.000000 0.232297 O\n0.500000 0.789721 0.201707 O\n0.500000 0.210279 0.201707 O\n0.210279 0.500000 0.701707 O\n0.789721 0.500000 0.701707 O\n0.699047 0.801277 0.516395 O\n0.300953 0.198723 0.516395 O\n0.198723 0.699047 0.016395 O\n0.801277 0.300953 0.016395 O\n0.300953 0.801277 0.516395 O\n0.699047 0.198723 0.516395 O\n0.801277 0.699047 0.016395 O\n0.198723 0.300953 0.016395 O\n",
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"formula_full": "Ca4 Ti8 Mn4 O24",
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{
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"structure_string": "Mg2 Cr6 P8 O28\n1.0\n7.922504 0.000000 0.000000\n0.000000 7.327339 0.000000\n0.000000 3.019988 9.094150\nMg Cr P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.137234 0.822020 0.504085 Cr\n0.637234 0.177980 0.995915 Cr\n0.862766 0.177980 0.495915 Cr\n0.362766 0.822020 0.004085 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.946876 0.427422 0.701331 P\n0.446876 0.572578 0.798669 P\n0.053124 0.572578 0.298669 P\n0.553124 0.427422 0.201331 P\n0.210307 0.128098 0.691537 P\n0.710307 0.871902 0.808463 P\n0.789693 0.871902 0.308463 P\n0.289693 0.128098 0.191537 P\n0.383235 0.179127 0.615681 O\n0.883235 0.820873 0.884319 O\n0.616765 0.820873 0.384319 O\n0.116765 0.179127 0.115681 O\n0.418259 0.648469 0.629746 O\n0.918259 0.351531 0.870254 O\n0.581741 0.351531 0.370254 O\n0.081741 0.648469 0.129746 O\n0.806888 0.363496 0.616812 O\n0.306888 0.636504 0.883188 O\n0.193112 0.636504 0.383188 O\n0.693112 0.363496 0.116812 O\n0.122852 0.331477 0.670740 O\n0.622852 0.668523 0.829260 O\n0.877148 0.668523 0.329260 O\n0.377148 0.331477 0.170740 O\n0.515406 0.639488 0.153156 O\n0.015406 0.360512 0.346844 O\n0.484594 0.360512 0.846844 O\n0.984594 0.639488 0.653156 O\n0.789115 0.969940 0.138991 O\n0.289115 0.030060 0.361009 O\n0.210885 0.030060 0.861009 O\n0.710885 0.969940 0.638991 O\n0.399298 0.015594 0.117878 O\n0.899298 0.984406 0.382122 O\n0.600702 0.984406 0.882122 O\n0.100702 0.015594 0.617878 O\n",
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{
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"chemical_system": "C-Cs-Cu-N-S-Sr",
"density": 2.768132033654675,
"density_atomic": 0.044126461308704054,
"volume": 1223.7555062986291,
"volume_molar": 13.647459101398908,
"formula_full": "Cs6 Sr2 Cu4 C14 S14 N14",
"formula_reduced": "Cs3SrCu2C7(SN)7",
"formula_anonymous": "AB2C3D7E7F7",
"energy": -356.14805148,
"energy_per_atom": -6.595334286666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.05205148,
"band_gap": 2.8134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.993000Z",
"spacegroup": 121
}
]
}