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{
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{
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"structure_string": "Ce24 Br48 N8\n1.0\n11.160133 0.000000 0.000000\n0.000000 11.828192 0.000000\n0.000000 0.000000 17.111946\nCe Br N\n24 48 8\ndirect\n0.652520 0.461791 0.328006 Ce\n0.347480 0.538209 0.671994 Ce\n0.489622 0.721409 0.050184 Ce\n0.510378 0.278591 0.949816 Ce\n0.152520 0.038209 0.671994 Ce\n0.847480 0.538209 0.828006 Ce\n0.989622 0.778591 0.949816 Ce\n0.865299 0.520460 0.058744 Ce\n0.365299 0.520460 0.441256 Ce\n0.634701 0.020460 0.058744 Ce\n0.489622 0.778591 0.550184 Ce\n0.634701 0.479540 0.558744 Ce\n0.652520 0.038209 0.828006 Ce\n0.989622 0.721409 0.449816 Ce\n0.865299 0.979540 0.558744 Ce\n0.152520 0.461791 0.171994 Ce\n0.134701 0.479540 0.941256 Ce\n0.365299 0.979540 0.941256 Ce\n0.510378 0.221409 0.449816 Ce\n0.010378 0.278591 0.550184 Ce\n0.847480 0.961791 0.328006 Ce\n0.010378 0.221409 0.050184 Ce\n0.134701 0.020460 0.441256 Ce\n0.347480 0.961791 0.171994 Ce\n0.367889 0.062499 0.338360 Br\n0.132111 0.937501 0.838360 Br\n0.835050 0.786226 0.809935 Br\n0.367889 0.437501 0.838360 Br\n0.641164 0.531435 0.945522 Br\n0.604378 0.914106 0.225320 Br\n0.755660 0.715107 0.545791 Br\n0.244340 0.284893 0.454209 Br\n0.395622 0.085894 0.774680 Br\n0.467723 0.314171 0.625079 Br\n0.604378 0.585894 0.725320 Br\n0.032277 0.814171 0.625079 Br\n0.244340 0.215107 0.954209 Br\n0.358836 0.468565 0.054478 Br\n0.744340 0.215107 0.545791 Br\n0.632111 0.937501 0.661640 Br\n0.967723 0.185829 0.374921 Br\n0.632111 0.562499 0.161640 Br\n0.858836 0.468565 0.445522 Br\n0.255660 0.784893 0.454209 Br\n0.867889 0.062499 0.161640 Br\n0.164950 0.213774 0.190065 Br\n0.132111 0.562499 0.338360 Br\n0.141164 0.531435 0.554478 Br\n0.141164 0.968565 0.054478 Br\n0.532277 0.685829 0.374921 Br\n0.744340 0.284893 0.045791 Br\n0.858836 0.031435 0.945522 Br\n0.664950 0.286226 0.809935 Br\n0.835050 0.713774 0.309935 Br\n0.104378 0.585894 0.774680 Br\n0.358836 0.031435 0.554478 Br\n0.467723 0.185829 0.125079 Br\n0.664950 0.213774 0.309935 Br\n0.395622 0.414106 0.274680 Br\n0.895622 0.085894 0.725320 Br\n0.755660 0.784893 0.045791 Br\n0.335050 0.713774 0.190065 Br\n0.532277 0.814171 0.874921 Br\n0.335050 0.786226 0.690065 Br\n0.641164 0.968565 0.445522 Br\n0.164950 0.286226 0.690065 Br\n0.032277 0.685829 0.125079 Br\n0.895622 0.414106 0.225320 Br\n0.104378 0.914106 0.274680 Br\n0.967723 0.314171 0.874921 Br\n0.255660 0.715107 0.954209 Br\n0.867889 0.437501 0.661640 Br\n0.451009 0.589519 0.559090 N\n0.548991 0.089519 0.940910 N\n0.951009 0.910481 0.440910 N\n0.451009 0.910481 0.059090 N\n0.048991 0.410481 0.059090 N\n0.951009 0.589519 0.940910 N\n0.548991 0.410481 0.440910 N\n0.048991 0.089519 0.559090 N\n",
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"structure_string": "Al8 Br28 N4\n1.0\n10.174129 0.000000 0.000000\n0.000000 11.907986 0.000000\n0.000000 0.000000 13.080160\nAl Br N\n8 28 4\ndirect\n0.620659 0.415707 0.883114 Al\n0.379341 0.915707 0.116886 Al\n0.120659 0.915707 0.616886 Al\n0.879341 0.415707 0.383114 Al\n0.566451 0.174189 0.678491 Al\n0.433549 0.674189 0.321509 Al\n0.066451 0.674189 0.821509 Al\n0.933549 0.174189 0.178491 Al\n0.290620 0.977824 0.515219 Br\n0.709380 0.477824 0.484781 Br\n0.790620 0.477824 0.984781 Br\n0.209380 0.977824 0.015219 Br\n0.027942 0.304834 0.468695 Br\n0.972058 0.804834 0.531305 Br\n0.527942 0.804834 0.031305 Br\n0.472058 0.304834 0.968695 Br\n0.020747 0.061850 0.701666 Br\n0.979253 0.561850 0.298334 Br\n0.520747 0.561850 0.798334 Br\n0.479253 0.061850 0.201666 Br\n0.732557 0.299544 0.754495 Br\n0.267443 0.799544 0.245505 Br\n0.232557 0.799544 0.745505 Br\n0.767443 0.299544 0.254495 Br\n0.546414 0.023141 0.786873 Br\n0.453586 0.523141 0.213127 Br\n0.046414 0.523141 0.713127 Br\n0.953586 0.023141 0.286873 Br\n0.376481 0.276903 0.660092 Br\n0.623519 0.776903 0.339908 Br\n0.876481 0.776903 0.839908 Br\n0.123519 0.276903 0.160092 Br\n0.660468 0.121316 0.525657 Br\n0.339532 0.621316 0.474343 Br\n0.160468 0.621316 0.974343 Br\n0.839532 0.121316 0.025657 Br\n0.140163 0.261492 0.877800 N\n0.859837 0.761492 0.122200 N\n0.640163 0.761492 0.622200 N\n0.359837 0.261492 0.377800 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Br",
"N"
],
"chemical_system": "Al-Br-N",
"density": 2.629264185852313,
"density_atomic": 0.02524128030323467,
"volume": 1584.7056694217686,
"volume_molar": 23.858301511069794,
"formula_full": "Al8 Br28 N4",
"formula_reduced": "Al2Br7N",
"formula_anonymous": "AB2C7",
"energy": -132.05255193,
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"formation_energy": null,
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"energy_uncorrected": -115.65655193,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.524000Z",
"spacegroup": 33
},
{
"id": "mp-21620",
"created_at": "2022-09-04T14:39:43.221497Z",
"structure_string": "U8 Si20 Tc12\n1.0\n10.940312 0.000000 0.000000\n0.000000 10.940312 0.000000\n0.000000 0.000000 5.481391\nU Si Tc\n8 20 12\ndirect\n0.235582 0.073688 0.500000 U\n0.764418 0.926312 0.500000 U\n0.926312 0.235582 0.500000 U\n0.073688 0.764418 0.500000 U\n0.573688 0.735582 0.000000 U\n0.735582 0.426312 0.000000 U\n0.264418 0.573688 0.000000 U\n0.426312 0.264418 0.000000 U\n0.500000 0.500000 0.765286 Si\n0.000000 0.000000 0.734714 Si\n0.500000 0.500000 0.234714 Si\n0.000000 0.000000 0.265286 Si\n0.674177 0.174177 0.750000 Si\n0.174177 0.325823 0.750000 Si\n0.825823 0.674177 0.750000 Si\n0.325823 0.825823 0.750000 Si\n0.325823 0.825823 0.250000 Si\n0.825823 0.674177 0.250000 Si\n0.174177 0.325823 0.250000 Si\n0.674177 0.174177 0.250000 Si\n0.475434 0.184250 0.500000 Si\n0.524566 0.815750 0.500000 Si\n0.815750 0.475434 0.500000 Si\n0.315750 0.024566 0.000000 Si\n0.684250 0.975434 0.000000 Si\n0.975434 0.315750 0.000000 Si\n0.024566 0.684250 0.000000 Si\n0.184250 0.524566 0.500000 Si\n0.141975 0.875611 0.000000 Tc\n0.500000 0.000000 0.750000 Tc\n0.000000 0.500000 0.250000 Tc\n0.500000 0.000000 0.250000 Tc\n0.358025 0.375611 0.500000 Tc\n0.641975 0.624389 0.500000 Tc\n0.624389 0.358025 0.500000 Tc\n0.375611 0.641975 0.500000 Tc\n0.875611 0.858025 0.000000 Tc\n0.858025 0.124389 0.000000 Tc\n0.124389 0.141975 0.000000 Tc\n0.000000 0.500000 0.750000 Tc\n",
"nsites": 40,
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"elements": [
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"Tc"
],
"chemical_system": "Si-Tc-U",
"density": 9.217896749625782,
"density_atomic": 0.06096910135418385,
"volume": 656.0700274657255,
"volume_molar": 9.877365134539161,
"formula_full": "U8 Si20 Tc12",
"formula_reduced": "U2Si5Tc3",
"formula_anonymous": "A2B3C5",
"energy": -342.41608346,
"energy_per_atom": -8.5604020865,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -343.83608346000005,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.842000Z",
"spacegroup": 128
},
{
"id": "mp-1019266",
"created_at": "2022-09-04T14:39:43.222672Z",
"structure_string": "Sm2 Te4\n1.0\n4.487713 0.000000 0.000000\n0.000000 4.487713 0.000000\n0.000000 0.000000 9.050855\nSm Te\n2 4\ndirect\n0.000000 0.500000 0.729057 Sm\n0.500000 0.000000 0.270943 Sm\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.370680 Te\n0.500000 0.000000 0.629320 Te\n",
"nsites": 6,
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"elements": [
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"Te"
],
"chemical_system": "Sm-Te",
"density": 7.389149446106376,
"density_atomic": 0.032916336480303544,
"volume": 182.28030946245417,
"volume_molar": 18.295294689320983,
"formula_full": "Sm2 Te4",
"formula_reduced": "SmTe2",
"formula_anonymous": "AB2",
"energy": -31.04504995,
"energy_per_atom": -5.174174991666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.35704995,
"band_gap": 0.0,
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"total_magnetization": 8.37e-05,
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"updated_at": "2021-11-28T01:34:27.206000Z",
"spacegroup": 129
},
{
"id": "mp-1101826",
"created_at": "2022-09-04T14:39:43.334588Z",
"structure_string": "Ir3 S8\n1.0\n4.062813 -4.024708 0.000000\n4.062813 4.024708 0.000000\n0.075852 0.000000 5.718302\nIr S\n3 8\ndirect\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.395067 0.888585 0.110455 S\n0.110455 0.395067 0.888585 S\n0.888585 0.110455 0.395067 S\n0.604933 0.111415 0.889545 S\n0.889545 0.604933 0.111415 S\n0.111415 0.889545 0.604933 S\n0.627289 0.627289 0.627289 S\n0.372711 0.372711 0.372711 S\n",
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"elements": [
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"volume": 187.00718549662946,
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"formula_full": "Ir3 S8",
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"formula_anonymous": "A3B8",
"energy": -67.18625401,
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"updated_at": "2021-11-28T01:34:39.481000Z",
"spacegroup": 148
}
]
}