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{
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{
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"structure_string": "Cs4 U2 Ta12 Cl30 O6\n1.0\n4.620803 -8.003466 0.000000\n4.620803 8.003466 0.000000\n0.000000 0.000000 17.301147\nCs U Ta Cl O\n4 2 12 30 6\ndirect\n0.333333 0.666667 0.453886 Cs\n0.666667 0.333333 0.953886 Cs\n0.333333 0.666667 0.046114 Cs\n0.666667 0.333333 0.546114 Cs\n0.333333 0.666667 0.750000 U\n0.666667 0.333333 0.250000 U\n0.191027 0.013390 0.182826 Ta\n0.986610 0.177637 0.182826 Ta\n0.808973 0.822363 0.682826 Ta\n0.177637 0.191027 0.817174 Ta\n0.822363 0.013390 0.317174 Ta\n0.191027 0.177637 0.317174 Ta\n0.013390 0.822363 0.817174 Ta\n0.808973 0.986610 0.817174 Ta\n0.986610 0.808973 0.317174 Ta\n0.013390 0.191027 0.682826 Ta\n0.822363 0.808973 0.182826 Ta\n0.177637 0.986610 0.682826 Ta\n0.927235 0.531022 0.383954 Cl\n0.531022 0.927235 0.883954 Cl\n0.531022 0.603787 0.616046 Cl\n0.396213 0.468978 0.883954 Cl\n0.205064 0.984808 0.413929 Cl\n0.072765 0.468978 0.616046 Cl\n0.779744 0.984808 0.086071 Cl\n0.984808 0.205064 0.913929 Cl\n0.205064 0.220256 0.086071 Cl\n0.984808 0.779744 0.586071 Cl\n0.220256 0.205064 0.586071 Cl\n0.015192 0.794936 0.086071 Cl\n0.212525 0.425051 0.250000 Cl\n0.603787 0.531022 0.116046 Cl\n0.220256 0.015192 0.913929 Cl\n0.603787 0.072765 0.383954 Cl\n0.574949 0.787475 0.250000 Cl\n0.396213 0.927235 0.616046 Cl\n0.779744 0.794936 0.413929 Cl\n0.794936 0.015192 0.586071 Cl\n0.072765 0.603787 0.883954 Cl\n0.468978 0.072765 0.116046 Cl\n0.425051 0.212525 0.750000 Cl\n0.015192 0.220256 0.413929 Cl\n0.787475 0.574949 0.750000 Cl\n0.927235 0.396213 0.116046 Cl\n0.212525 0.787475 0.250000 Cl\n0.787475 0.212525 0.750000 Cl\n0.794936 0.779744 0.913929 Cl\n0.468978 0.396213 0.383954 Cl\n0.811929 0.188071 0.250000 O\n0.376143 0.188071 0.250000 O\n0.188071 0.376143 0.750000 O\n0.811929 0.623857 0.250000 O\n0.623857 0.811929 0.750000 O\n0.188071 0.811929 0.750000 O\n",
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{
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"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n6.436327 -6.416089 0.000000\n6.436327 6.416089 0.000000\n0.040412 0.000000 9.087953\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.793685 0.203296 0.205399 Na\n0.203296 0.205399 0.793685 Na\n0.703296 0.293685 0.705399 Na\n0.705399 0.703296 0.293685 Na\n0.293685 0.705399 0.703296 Na\n0.205399 0.793685 0.203296 Na\n0.320126 0.320126 0.320126 Ca\n0.820126 0.820126 0.820126 Ca\n0.997431 0.251437 0.501441 Al\n0.751437 0.497431 0.001441 Al\n0.251437 0.501441 0.997431 Al\n0.001441 0.751437 0.497431 Al\n0.501441 0.997431 0.251437 Al\n0.497431 0.001441 0.751437 Al\n0.249633 0.002233 0.500036 Si\n0.500036 0.249633 0.002233 Si\n0.000036 0.502233 0.749633 Si\n0.002233 0.500036 0.249633 Si\n0.502233 0.749633 0.000036 Si\n0.749633 0.000036 0.502233 Si\n0.994408 0.994408 0.994408 S\n0.494408 0.494408 0.494408 S\n0.350763 0.057940 0.359267 O\n0.653318 0.046870 0.647305 O\n0.087583 0.087583 0.087583 O\n0.898026 0.083665 0.892790 O\n0.848460 0.141187 0.451792 O\n0.153318 0.147305 0.546870 O\n0.546870 0.153318 0.147305 O\n0.447984 0.151129 0.862796 O\n0.359267 0.350763 0.057940 O\n0.641187 0.348460 0.951792 O\n0.057940 0.359267 0.350763 O\n0.947984 0.362796 0.651129 O\n0.583665 0.398026 0.392790 O\n0.398026 0.392790 0.583665 O\n0.862796 0.447984 0.151129 O\n0.141187 0.451792 0.848460 O\n0.147305 0.546870 0.153318 O\n0.859267 0.557940 0.850763 O\n0.392790 0.583665 0.398026 O\n0.587583 0.587583 0.587583 O\n0.951792 0.641187 0.348460 O\n0.046870 0.647305 0.653318 O\n0.647305 0.653318 0.046870 O\n0.362796 0.651129 0.947984 O\n0.451792 0.848460 0.141187 O\n0.557940 0.850763 0.859267 O\n0.850763 0.859267 0.557940 O\n0.151129 0.862796 0.447984 O\n0.892790 0.898026 0.083665 O\n0.083665 0.892790 0.898026 O\n0.651129 0.947984 0.362796 O\n0.348460 0.951792 0.641187 O\n",
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{
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"structure_string": "Na8 Mn4 As2 C8 O32\n1.0\n5.189775 8.728569 0.315119\n-4.738789 8.778365 0.247405\n-5.189775 2.902125 8.238015\nNa Mn As C O\n8 4 2 8 32\ndirect\n0.088855 0.822290 0.838855 Na\n0.084558 0.250000 0.834558 Na\n0.334558 0.750000 0.584558 Na\n0.338855 0.322290 0.588855 Na\n0.661145 0.677710 0.411145 Na\n0.665442 0.250000 0.415442 Na\n0.915442 0.750000 0.165441 Na\n0.911145 0.177710 0.161145 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.125000 0.750000 0.375000 As\n0.875000 0.250000 0.625000 As\n0.359947 0.928508 0.776722 C\n0.276722 0.428508 0.859947 C\n0.711546 0.928508 0.794770 C\n0.705230 0.571492 0.788454 C\n0.294770 0.428508 0.211546 C\n0.288454 0.071492 0.205230 C\n0.723278 0.571492 0.140054 C\n0.640053 0.071492 0.223278 C\n0.353802 0.787858 0.888575 O\n0.056937 0.897382 0.437729 O\n0.369236 0.947544 0.640905 O\n0.140905 0.447544 0.869236 O\n0.683219 0.947544 0.911551 O\n0.300115 0.547655 0.849200 O\n0.045681 0.897382 0.164889 O\n0.062271 0.602618 0.443063 O\n0.396856 0.952345 0.347771 O\n0.588449 0.552456 0.816781 O\n0.388575 0.287858 0.853802 O\n0.335111 0.602618 0.454319 O\n0.858341 0.787858 0.823567 O\n0.676433 0.712142 0.641659 O\n0.349200 0.047656 0.800115 O\n0.152229 0.547655 0.103144 O\n0.847771 0.452344 0.896856 O\n0.650800 0.952345 0.199885 O\n0.323567 0.287858 0.358341 O\n0.141659 0.212142 0.176433 O\n0.664889 0.397382 0.545681 O\n0.611425 0.712142 0.146198 O\n0.411551 0.447544 0.183220 O\n0.603144 0.047656 0.652229 O\n0.937729 0.397382 0.556937 O\n0.954319 0.102618 0.835111 O\n0.699885 0.452344 0.150800 O\n0.316781 0.052456 0.088449 O\n0.859095 0.552456 0.130764 O\n0.630764 0.052456 0.359095 O\n0.943063 0.102618 0.562271 O\n0.646198 0.212142 0.111425 O\n",
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"id": "mp-1209556",
"created_at": "2022-09-04T14:41:08.626264Z",
"structure_string": "Rb8 Sn40 Hg6\n1.0\n12.465673 0.000000 0.000000\n0.000000 12.465673 0.000000\n0.000000 0.000000 12.465673\nRb Sn Hg\n8 40 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.000000 0.500000 Rb\n0.750000 0.000000 0.500000 Rb\n0.500000 0.250000 0.000000 Rb\n0.500000 0.750000 0.000000 Rb\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.116916 0.311949 Sn\n0.000000 0.883084 0.688051 Sn\n0.000000 0.883084 0.311949 Sn\n0.000000 0.116916 0.688051 Sn\n0.311949 0.000000 0.116916 Sn\n0.616916 0.500000 0.188051 Sn\n0.688051 0.000000 0.883084 Sn\n0.383084 0.500000 0.811949 Sn\n0.311949 0.000000 0.883084 Sn\n0.383084 0.500000 0.188051 Sn\n0.688051 0.000000 0.116916 Sn\n0.616916 0.500000 0.811949 Sn\n0.116916 0.311949 0.000000 Sn\n0.500000 0.811949 0.383084 Sn\n0.883084 0.688051 0.000000 Sn\n0.500000 0.188051 0.616916 Sn\n0.116916 0.688051 0.000000 Sn\n0.500000 0.188051 0.383084 Sn\n0.883084 0.311949 0.000000 Sn\n0.500000 0.811949 0.616916 Sn\n0.188051 0.616916 0.500000 Sn\n0.811949 0.383084 0.500000 Sn\n0.188051 0.383084 0.500000 Sn\n0.811949 0.616916 0.500000 Sn\n0.182892 0.182892 0.182892 Sn\n0.817108 0.817108 0.817108 Sn\n0.817108 0.817108 0.182892 Sn\n0.817108 0.182892 0.817108 Sn\n0.682892 0.682892 0.317108 Sn\n0.182892 0.182892 0.817108 Sn\n0.182892 0.817108 0.182892 Sn\n0.317108 0.317108 0.682892 Sn\n0.182892 0.817108 0.817108 Sn\n0.317108 0.317108 0.317108 Sn\n0.817108 0.182892 0.182892 Sn\n0.682892 0.682892 0.682892 Sn\n0.682892 0.317108 0.682892 Sn\n0.317108 0.682892 0.317108 Sn\n0.317108 0.682892 0.682892 Sn\n0.682892 0.317108 0.317108 Sn\n0.250000 0.500000 0.000000 Hg\n0.750000 0.500000 0.000000 Hg\n0.000000 0.250000 0.500000 Hg\n0.000000 0.750000 0.500000 Hg\n0.500000 0.000000 0.250000 Hg\n0.500000 0.000000 0.750000 Hg\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Hg"
],
"chemical_system": "Hg-Rb-Sn",
"density": 5.688365556726793,
"density_atomic": 0.02787703427147547,
"volume": 1937.07836616086,
"volume_molar": 21.602515896613927,
"formula_full": "Rb8 Sn40 Hg6",
"formula_reduced": "Rb4Sn20Hg3",
"formula_anonymous": "A3B4C20",
"energy": -178.16153087,
"energy_per_atom": -3.299287608703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.16153087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1492527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.076000Z",
"spacegroup": 223
}
]
}