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{
"id": "mp-1211485",
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{
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},
{
"id": "mp-1221309",
"created_at": "2022-09-04T14:45:25.183226Z",
"structure_string": "Na4 U2 Mo6 O24\n1.0\n5.823501 3.741894 0.000000\n-5.823501 3.741894 0.000000\n0.000000 3.734068 11.207662\nNa U Mo O\n4 2 6 24\ndirect\n0.208687 0.459584 0.580142 Na\n0.540416 0.791313 0.919858 Na\n0.459584 0.208687 0.080142 Na\n0.791313 0.540416 0.419858 Na\n0.877362 0.122638 0.250000 U\n0.122638 0.877362 0.750000 U\n0.707230 0.957359 0.586320 Mo\n0.042641 0.292770 0.913680 Mo\n0.374456 0.625544 0.250000 Mo\n0.292770 0.042641 0.413680 Mo\n0.625544 0.374456 0.750000 Mo\n0.957359 0.707230 0.086320 Mo\n0.070951 0.503804 0.787183 O\n0.384737 0.811703 0.123611 O\n0.747332 0.143887 0.443978 O\n0.496196 0.929049 0.712817 O\n0.856113 0.252668 0.056022 O\n0.188297 0.615263 0.376389 O\n0.748532 0.649777 0.779626 O\n0.043331 0.973494 0.120602 O\n0.386402 0.306953 0.438116 O\n0.350223 0.251468 0.720374 O\n0.693047 0.613598 0.061884 O\n0.026506 0.956669 0.379398 O\n0.615263 0.188297 0.876389 O\n0.929049 0.496196 0.212817 O\n0.252668 0.856113 0.556022 O\n0.143887 0.747332 0.943978 O\n0.503804 0.070951 0.287183 O\n0.811703 0.384737 0.623611 O\n0.956669 0.026506 0.879398 O\n0.251468 0.350223 0.220374 O\n0.613598 0.693047 0.561884 O\n0.306953 0.386402 0.938116 O\n0.649777 0.748532 0.279626 O\n0.973494 0.043331 0.620602 O\n",
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],
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"formula_full": "Na4 U2 Mo6 O24",
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{
"id": "mp-530571",
"created_at": "2022-09-04T14:45:25.186139Z",
"structure_string": "Na16 Sn12 O32\n1.0\n9.353919 0.000000 0.000000\n0.000000 9.353919 0.000000\n0.000000 0.000000 9.353919\nNa Sn O\n16 12 32\ndirect\n0.105890 0.875000 0.644110 Na\n0.125000 0.144110 0.394110 Na\n0.125000 0.375000 0.625000 Na\n0.144110 0.394110 0.125000 Na\n0.355890 0.605890 0.625000 Na\n0.375000 0.625000 0.125000 Na\n0.375000 0.855890 0.894110 Na\n0.394110 0.125000 0.144110 Na\n0.605890 0.625000 0.355890 Na\n0.625000 0.125000 0.375000 Na\n0.625000 0.355890 0.605890 Na\n0.644110 0.105890 0.875000 Na\n0.855890 0.894110 0.375000 Na\n0.875000 0.644110 0.105890 Na\n0.875000 0.875000 0.875000 Na\n0.894110 0.375000 0.855890 Na\n0.117528 0.632472 0.375000 Sn\n0.125000 0.882472 0.132472 Sn\n0.132472 0.125000 0.882472 Sn\n0.367528 0.875000 0.382472 Sn\n0.375000 0.117528 0.632472 Sn\n0.382472 0.367528 0.875000 Sn\n0.617528 0.867528 0.625000 Sn\n0.625000 0.617528 0.867528 Sn\n0.632472 0.375000 0.117528 Sn\n0.867528 0.625000 0.617528 Sn\n0.875000 0.382472 0.367528 Sn\n0.882472 0.132472 0.125000 Sn\n0.090847 0.634155 0.595956 O\n0.095956 0.409153 0.365845 O\n0.115845 0.659153 0.154044 O\n0.119387 0.119387 0.119387 O\n0.130613 0.869387 0.369387 O\n0.134155 0.904044 0.909153 O\n0.154044 0.115845 0.659153 O\n0.159153 0.345956 0.884155 O\n0.340847 0.654044 0.384155 O\n0.345956 0.884155 0.159153 O\n0.365845 0.095956 0.409153 O\n0.369387 0.130613 0.869387 O\n0.380613 0.880613 0.619387 O\n0.384155 0.340847 0.654044 O\n0.404044 0.590847 0.865845 O\n0.409153 0.365845 0.095956 O\n0.590847 0.865845 0.404044 O\n0.595956 0.090847 0.634155 O\n0.615845 0.840847 0.845956 O\n0.619387 0.380613 0.880613 O\n0.630613 0.630613 0.630613 O\n0.634155 0.595956 0.090847 O\n0.654044 0.384155 0.340847 O\n0.659153 0.154044 0.115845 O\n0.840847 0.845956 0.615845 O\n0.845956 0.615845 0.840847 O\n0.865845 0.404044 0.590847 O\n0.869387 0.369387 0.130613 O\n0.880613 0.619387 0.380613 O\n0.884155 0.159153 0.345956 O\n0.904044 0.909153 0.134155 O\n0.909153 0.134155 0.904044 O\n",
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{
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"structure_string": "Gd8 Rh5 C12\n1.0\n1.812166 14.050273 0.000000\n-1.812166 14.050273 0.000000\n0.000000 0.474756 7.461226\nGd Rh C\n8 5 12\ndirect\n0.293982 0.293982 0.616188 Gd\n0.706018 0.706018 0.383812 Gd\n0.300363 0.300363 0.108867 Gd\n0.699637 0.699637 0.891133 Gd\n0.411847 0.411847 0.328431 Gd\n0.588153 0.588153 0.671569 Gd\n0.452948 0.452948 0.797363 Gd\n0.547052 0.547052 0.202637 Gd\n0.000000 0.000000 0.500000 Rh\n0.109590 0.109590 0.008697 Rh\n0.890410 0.890410 0.991303 Rh\n0.116999 0.116999 0.371354 Rh\n0.883001 0.883001 0.628646 Rh\n0.022561 0.022561 0.743941 C\n0.977439 0.977439 0.256059 C\n0.047879 0.047879 0.884116 C\n0.952121 0.952121 0.115884 C\n0.168139 0.168139 0.151082 C\n0.831861 0.831861 0.848918 C\n0.215905 0.215905 0.135285 C\n0.784095 0.784095 0.864715 C\n0.158900 0.158900 0.624838 C\n0.841100 0.841100 0.375162 C\n0.206804 0.206804 0.631090 C\n0.793196 0.793196 0.368910 C\n",
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{
"id": "mp-1246233",
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"structure_string": "Na24 Ga8 N16\n1.0\n9.437097 0.000000 0.000000\n6.291398 8.897381 0.000000\n-6.291398 4.448690 7.705358\nNa Ga N\n24 8 16\ndirect\n0.198346 0.057599 0.962939 Na\n0.801654 0.755945 0.537061 Na\n0.801654 0.442401 0.764592 Na\n0.198346 0.744055 0.735408 Na\n0.272469 0.764592 0.293007 Na\n0.727531 0.735408 0.020538 Na\n0.272469 0.962939 0.479462 Na\n0.727531 0.537061 0.206993 Na\n0.686456 0.020538 0.744055 Na\n0.686456 0.293007 0.442401 Na\n0.313544 0.206993 0.755945 Na\n0.313544 0.479462 0.057599 Na\n0.801654 0.942401 0.037061 Na\n0.198346 0.244055 0.462939 Na\n0.198346 0.557599 0.235408 Na\n0.801654 0.255945 0.264592 Na\n0.727531 0.235408 0.706993 Na\n0.272469 0.264592 0.979462 Na\n0.727531 0.037061 0.520538 Na\n0.272469 0.462939 0.793007 Na\n0.313544 0.979462 0.255945 Na\n0.313544 0.706993 0.557599 Na\n0.686456 0.793007 0.244055 Na\n0.686456 0.520538 0.942401 Na\n0.214045 0.000000 0.714045 Ga\n0.785955 0.714045 0.785955 Ga\n0.785955 0.500000 0.500000 Ga\n0.214045 0.785955 0.000000 Ga\n0.785955 0.000000 0.285955 Ga\n0.214045 0.285955 0.214045 Ga\n0.214045 0.500000 0.500000 Ga\n0.785955 0.214045 0.000000 Ga\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.940932 0.750000 N\n0.500000 0.559068 0.250000 N\n0.000000 0.250000 0.690932 N\n0.000000 0.750000 0.809068 N\n0.618136 0.690932 0.559068 N\n0.381864 0.809068 0.940932 N\n0.500000 0.059068 0.250000 N\n0.500000 0.440932 0.750000 N\n0.000000 0.750000 0.309068 N\n0.000000 0.250000 0.190932 N\n0.381864 0.309068 0.440932 N\n0.618136 0.190932 0.059068 N\n",
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{
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"structure_string": "Sr8 In16 Se32\n1.0\n0.000000 11.179271 11.200029\n6.848878 0.000000 11.200029\n6.848878 11.179271 0.000000\nSr In Se\n8 16 32\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.002725 0.497275 0.002725 Sr\n0.497275 0.002725 0.497275 Sr\n0.247275 0.752725 0.247275 Sr\n0.752725 0.247275 0.752725 Sr\n0.267220 0.091728 0.982321 In\n0.658731 0.982321 0.091728 In\n0.982321 0.658731 0.267220 In\n0.091728 0.267220 0.658731 In\n0.982780 0.158272 0.267679 In\n0.591269 0.267679 0.158272 In\n0.267679 0.591269 0.982780 In\n0.158272 0.982780 0.591269 In\n0.510973 0.762144 0.237875 In\n0.489008 0.237875 0.762144 In\n0.237875 0.489008 0.510973 In\n0.762144 0.510973 0.489008 In\n0.739027 0.487856 0.012125 In\n0.760992 0.012125 0.487856 In\n0.012125 0.760992 0.739027 In\n0.487856 0.739027 0.760992 In\n0.765952 0.807798 0.480632 Se\n0.945619 0.480632 0.807798 Se\n0.480632 0.945619 0.765951 Se\n0.807798 0.765952 0.945619 Se\n0.484049 0.442202 0.769368 Se\n0.304381 0.769368 0.442202 Se\n0.769368 0.304381 0.484048 Se\n0.442202 0.484049 0.304381 Se\n0.978297 0.457321 0.273841 Se\n0.290542 0.273841 0.457321 Se\n0.273841 0.290542 0.978297 Se\n0.457321 0.978297 0.290542 Se\n0.271703 0.792679 0.976159 Se\n0.959458 0.976159 0.792679 Se\n0.976159 0.959458 0.271703 Se\n0.792679 0.271703 0.959458 Se\n0.714068 0.036122 0.215967 Se\n0.033843 0.215967 0.036122 Se\n0.215967 0.033843 0.714068 Se\n0.036122 0.714068 0.033843 Se\n0.535932 0.213878 0.034033 Se\n0.216157 0.034033 0.213878 Se\n0.034033 0.216157 0.535932 Se\n0.213878 0.535932 0.216157 Se\n0.713391 0.537296 0.715567 Se\n0.033746 0.715567 0.537296 Se\n0.715567 0.033746 0.713391 Se\n0.537296 0.713391 0.033746 Se\n0.536609 0.712704 0.534433 Se\n0.216254 0.534433 0.712704 Se\n0.534433 0.216254 0.536609 Se\n0.712704 0.536609 0.216254 Se\n",
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"chemical_system": "C-H-Si",
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"density_atomic": 0.08404301509649902,
"volume": 2355.9364186619728,
"volume_molar": 7.165545825652874,
"formula_full": "Si22 H132 C44",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -1009.78213804,
"energy_per_atom": -5.099909788080808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1009.78213804,
"band_gap": 3.6241,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.114000Z",
"spacegroup": 9
}
]
}