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{
"id": "mp-1103275",
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{
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{
"id": "mp-732189",
"created_at": "2022-09-04T14:46:03.189737Z",
"structure_string": "Cd6 Ge2 O12\n1.0\n5.149777 0.000000 0.000000\n0.000000 5.857848 0.000000\n0.000000 0.000000 9.761695\nCd Ge O\n6 2 12\ndirect\n0.762248 0.978887 0.000000 Cd\n0.237752 0.478887 0.500000 Cd\n0.757644 0.491353 0.196477 Cd\n0.757644 0.491353 0.803523 Cd\n0.242356 0.991353 0.303523 Cd\n0.242356 0.991353 0.696477 Cd\n0.679072 0.842760 0.500000 Ge\n0.320928 0.342760 0.000000 Ge\n0.483675 0.612972 0.000000 O\n0.516325 0.112972 0.500000 O\n0.993308 0.800952 0.158745 O\n0.993308 0.800952 0.841255 O\n0.006692 0.300952 0.341255 O\n0.006692 0.300952 0.658745 O\n0.017077 0.827295 0.500000 O\n0.982923 0.327295 0.000000 O\n0.525036 0.694738 0.358187 O\n0.525036 0.694738 0.641813 O\n0.474964 0.194738 0.141813 O\n0.474964 0.194738 0.858187 O\n",
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{
"id": "mp-1219315",
"created_at": "2022-09-04T14:46:03.198741Z",
"structure_string": "Sm2 In3 Sn3\n1.0\n4.711556 0.000000 0.000000\n0.000000 4.740131 0.000000\n0.000000 0.000000 9.420564\nSm In Sn\n2 3 3\ndirect\n0.000000 0.000000 0.245555 Sm\n0.000000 0.000000 0.754445 Sm\n0.500000 0.500000 0.251959 In\n0.500000 0.500000 0.748041 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n",
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"spacegroup": 47
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{
"id": "mp-753181",
"created_at": "2022-09-04T14:46:03.203645Z",
"structure_string": "Sr2 Cu4 O6\n1.0\n3.727659 0.000000 0.000000\n0.000000 4.071311 0.000000\n0.000000 0.000000 10.912035\nSr Cu O\n2 4 6\ndirect\n0.366593 0.000000 0.000000 Sr\n0.633407 0.500000 0.500000 Sr\n0.895177 0.500000 0.164997 Cu\n0.895177 0.500000 0.835003 Cu\n0.104823 0.000000 0.335003 Cu\n0.104823 0.000000 0.664997 Cu\n0.915112 0.000000 0.173446 O\n0.915112 0.000000 0.826554 O\n0.084888 0.500000 0.326554 O\n0.084888 0.500000 0.673446 O\n0.729596 0.500000 0.000000 O\n0.270404 0.000000 0.500000 O\n",
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{
"id": "mp-1229123",
"created_at": "2022-09-04T14:46:03.208464Z",
"structure_string": "Ag3 Pb1\n1.0\n-1.623728 -2.811547 0.000000\n-1.623728 2.811547 0.000000\n0.000000 0.000000 -9.489831\nAg Pb\n3 1\ndirect\n0.666804 0.333196 0.875000 Ag\n0.333272 0.666728 0.107154 Ag\n0.333272 0.666728 0.642846 Ag\n0.666652 0.333348 0.375000 Pb\n",
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{
"id": "mp-1223563",
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"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.372043 0.000000 0.000000\n-2.683152 4.690043 0.000000\n-1.034130 -1.525401 10.112496\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.938132 0.938700 0.813229 K\n0.448027 0.448220 0.340981 Mg\n0.781297 0.116397 0.343133 Mg\n0.115586 0.774507 0.339927 Mg\n0.530384 0.201140 0.614007 Al\n0.203781 0.539556 0.619165 Si\n0.356357 0.689977 0.066870 Si\n0.690086 0.356542 0.067022 Si\n0.475747 0.143950 0.438502 O\n0.151149 0.488705 0.453939 O\n0.505069 0.004727 0.009875 O\n0.002268 0.505320 0.007840 O\n0.411691 0.739943 0.227414 O\n0.749295 0.411376 0.227500 O\n0.379546 0.879754 0.679177 O\n0.899124 0.390469 0.676022 O\n0.388117 0.400064 0.679385 O\n0.501221 0.502790 0.008529 O\n0.085604 0.083298 0.248373 O\n0.807517 0.804564 0.439109 F\n",
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{
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{
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{
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"id": "mp-1212561",
"created_at": "2022-09-04T14:46:03.169503Z",
"structure_string": "Ge38 As8 Br8\n1.0\n10.721131 0.000000 0.000000\n0.000000 10.721131 0.000000\n0.000000 0.000000 10.721131\nGe As Br\n38 8 8\ndirect\n0.317998 0.317998 0.317998 Ge\n0.682002 0.682002 0.317998 Ge\n0.682002 0.317998 0.682002 Ge\n0.817998 0.817998 0.817998 Ge\n0.317998 0.682002 0.682002 Ge\n0.182002 0.182002 0.817998 Ge\n0.817998 0.182002 0.182002 Ge\n0.182002 0.817998 0.182002 Ge\n0.998093 0.117142 0.309753 Ge\n0.001907 0.882858 0.309753 Ge\n0.001907 0.117142 0.690247 Ge\n0.309753 0.998093 0.117142 Ge\n0.617142 0.498093 0.809753 Ge\n0.998093 0.882858 0.690247 Ge\n0.309753 0.001907 0.882858 Ge\n0.382858 0.501907 0.809753 Ge\n0.690247 0.001907 0.117142 Ge\n0.617142 0.501907 0.190247 Ge\n0.690247 0.998093 0.882858 Ge\n0.382858 0.498093 0.190247 Ge\n0.117142 0.309753 0.998093 Ge\n0.498093 0.809753 0.617142 Ge\n0.117142 0.690247 0.001907 Ge\n0.501907 0.190247 0.617142 Ge\n0.882858 0.690247 0.998093 Ge\n0.498093 0.190247 0.382858 Ge\n0.882858 0.309753 0.001907 Ge\n0.501907 0.809753 0.382858 Ge\n0.809753 0.617142 0.498093 Ge\n0.809753 0.382858 0.501907 Ge\n0.190247 0.382858 0.498093 Ge\n0.190247 0.617142 0.501907 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184434 0.184434 0.184434 As\n0.815566 0.815566 0.184434 As\n0.815566 0.184434 0.815566 As\n0.684434 0.684434 0.684434 As\n0.184434 0.815566 0.815566 As\n0.315566 0.315566 0.684434 As\n0.684434 0.315566 0.315566 As\n0.315566 0.684434 0.315566 As\n0.250000 0.000000 0.500000 Br\n0.750000 0.000000 0.500000 Br\n0.500000 0.250000 0.000000 Br\n0.500000 0.750000 0.000000 Br\n0.000000 0.500000 0.250000 Br\n0.000000 0.500000 0.750000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n",
"nsites": 54,
"nelements": 3,
"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Ge",
"density": 5.388532751700584,
"density_atomic": 0.04381995749253807,
"volume": 1232.3152072704645,
"volume_molar": 13.742917849761692,
"formula_full": "Ge38 As8 Br8",
"formula_reduced": "Ge19(AsBr)4",
"formula_anonymous": "A4B4C19",
"energy": -234.77619902,
"energy_per_atom": -4.347707389259259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.50419902,
"band_gap": 1.4249000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0680825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.257000Z",
"spacegroup": 218
},
{
"id": "mp-21256",
"created_at": "2022-09-04T14:46:03.170162Z",
"structure_string": "Mn28 C12\n1.0\n4.460380 0.000000 0.000000\n0.000000 6.811325 0.000000\n0.000000 0.000000 11.701018\nMn C\n28 12\ndirect\n0.747730 0.066886 0.484092 Mn\n0.247730 0.433114 0.015908 Mn\n0.252270 0.566886 0.515908 Mn\n0.752270 0.933114 0.984092 Mn\n0.252270 0.933114 0.515908 Mn\n0.752270 0.566886 0.984092 Mn\n0.747730 0.433114 0.484092 Mn\n0.247730 0.066886 0.015908 Mn\n0.549478 0.063974 0.692886 Mn\n0.049478 0.436026 0.807114 Mn\n0.450522 0.563974 0.307114 Mn\n0.950522 0.936026 0.192886 Mn\n0.450522 0.936026 0.307114 Mn\n0.950522 0.563974 0.192886 Mn\n0.549478 0.436026 0.692886 Mn\n0.049478 0.063974 0.807114 Mn\n0.783975 0.250000 0.301939 Mn\n0.283975 0.250000 0.198061 Mn\n0.216025 0.750000 0.698061 Mn\n0.716025 0.750000 0.801939 Mn\n0.784120 0.250000 0.090988 Mn\n0.284120 0.250000 0.409012 Mn\n0.215880 0.750000 0.909012 Mn\n0.715880 0.750000 0.590988 Mn\n0.569738 0.250000 0.872987 Mn\n0.069738 0.250000 0.627013 Mn\n0.430262 0.750000 0.127013 Mn\n0.930262 0.750000 0.372987 Mn\n0.545515 0.027807 0.146232 C\n0.045515 0.472193 0.353768 C\n0.454485 0.527807 0.853768 C\n0.954485 0.972193 0.646232 C\n0.454485 0.972193 0.853768 C\n0.954485 0.527807 0.646232 C\n0.545515 0.472193 0.146232 C\n0.045515 0.027807 0.353768 C\n0.965745 0.250000 0.937326 C\n0.465745 0.250000 0.562674 C\n0.034255 0.750000 0.062674 C\n0.534255 0.750000 0.437326 C\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Mn",
"C"
],
"chemical_system": "C-Mn",
"density": 7.858680096704947,
"density_atomic": 0.11252081809800087,
"volume": 355.48977225851394,
"volume_molar": 5.352023618202786,
"formula_full": "Mn28 C12",
"formula_reduced": "Mn7C3",
"formula_anonymous": "A3B7",
"energy": -370.00178484,
"energy_per_atom": -9.250044621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.00178484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2535471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.845000Z",
"spacegroup": 62
}
]
}