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{
"id": "mp-651073",
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{
"id": "mp-30911",
"created_at": "2022-09-04T14:42:51.030229Z",
"structure_string": "Tb2 Co2 Sn4\n1.0\n2.188541 -9.169087 0.000000\n2.188541 9.169087 0.000000\n0.000000 0.000000 4.460880\nTb Co Sn\n2 2 4\ndirect\n0.113915 0.886085 0.750000 Tb\n0.886085 0.113915 0.250000 Tb\n0.680037 0.319963 0.250000 Co\n0.319963 0.680037 0.750000 Co\n0.548407 0.451593 0.250000 Sn\n0.251680 0.748320 0.250000 Sn\n0.451593 0.548407 0.750000 Sn\n0.748320 0.251680 0.750000 Sn\n",
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{
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{
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"structure_string": "Mg12 Cu2 Ni2\n1.0\n4.724748 0.000000 0.000000\n0.000000 6.136609 0.000000\n0.000000 0.000000 10.238428\nMg Cu Ni\n12 2 2\ndirect\n0.500000 0.250759 0.584617 Mg\n0.500000 0.749241 0.584617 Mg\n0.000000 0.245975 0.409506 Mg\n0.000000 0.754025 0.409506 Mg\n0.000000 0.000000 0.671841 Mg\n0.000000 0.000000 0.174127 Mg\n0.500000 0.750759 0.084617 Mg\n0.500000 0.249241 0.084617 Mg\n0.000000 0.745975 0.909506 Mg\n0.000000 0.254025 0.909506 Mg\n0.000000 0.500000 0.171841 Mg\n0.000000 0.500000 0.674127 Mg\n0.500000 0.000000 0.832840 Cu\n0.500000 0.500000 0.332840 Cu\n0.500000 0.000000 0.332950 Ni\n0.500000 0.500000 0.832950 Ni\n",
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{
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{
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{
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{
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"structure_string": "Li3 Ir3 O6\n1.0\n4.793193 2.765809 0.000000\n-4.793193 2.765809 0.000000\n0.000000 1.839603 4.609834\nLi Ir O\n3 3 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.677032 0.322968 0.500000 Li\n0.322968 0.677032 0.500000 Li\n0.833727 0.166273 0.000000 Ir\n0.166273 0.833727 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.427153 0.094508 0.217737 O\n0.572847 0.905492 0.782263 O\n0.905492 0.572847 0.782263 O\n0.094508 0.427153 0.217737 O\n0.761983 0.761983 0.215794 O\n0.238017 0.238017 0.784206 O\n",
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"structure_string": "Tl1 Br1 O3\n1.0\n3.095930 1.275239 1.473789\n-4.309927 3.978774 3.963915\n-1.667013 -3.378424 1.884745\nTl Br O\n1 1 3\ndirect\n0.889021 0.006612 0.000000 Tl\n0.243610 0.557479 0.000000 Br\n0.366221 0.819570 0.000000 O\n0.233170 0.185169 0.457192 O\n0.775978 0.185169 0.542808 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Tl",
"density": 5.639358262881194,
"density_atomic": 0.05110215351990357,
"volume": 97.84323468975863,
"volume_molar": 11.78451463430883,
"formula_full": "Tl1 Br1 O3",
"formula_reduced": "TlBrO3",
"formula_anonymous": "ABC3",
"energy": -19.65327412,
"energy_per_atom": -3.930654824,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -17.59227412,
"band_gap": 0.0542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.784000Z",
"spacegroup": 8
},
{
"id": "mp-1222974",
"created_at": "2022-09-04T14:42:52.653285Z",
"structure_string": "La1 Al4 Cu2 Si1\n1.0\n4.255726 0.000000 0.000000\n0.000000 4.212308 0.000000\n0.000000 0.000000 7.959683\nLa Al Cu Si\n1 4 2 1\ndirect\n0.000000 0.000000 0.003506 La\n0.500000 0.000000 0.665051 Al\n0.000000 0.500000 0.659479 Al\n0.500000 0.000000 0.326902 Al\n0.500000 0.500000 0.863898 Al\n0.000000 0.000000 0.493573 Cu\n0.500000 0.500000 0.165156 Cu\n0.000000 0.500000 0.322435 Si\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Cu",
"Si"
],
"chemical_system": "Al-Cu-La-Si",
"density": 4.678379612014203,
"density_atomic": 0.05606611164171875,
"volume": 142.6886895799495,
"volume_molar": 10.741142168880014,
"formula_full": "La1 Al4 Cu2 Si1",
"formula_reduced": "LaAl4Cu2Si",
"formula_anonymous": "ABC2D4",
"energy": -36.163751430000005,
"energy_per_atom": -4.520468928750001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -36.23475143,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:53.334000Z",
"spacegroup": 25
},
{
"id": "mp-1246577",
"created_at": "2022-09-04T14:43:00.413131Z",
"structure_string": "Mg20 Si8 N24\n1.0\n10.527568 0.000000 0.000000\n0.000000 10.527568 0.000000\n0.000000 0.000000 5.675424\nMg Si N\n20 8 24\ndirect\n0.274343 0.103033 0.848509 Mg\n0.225657 0.603033 0.848509 Mg\n0.725657 0.896967 0.848509 Mg\n0.774343 0.396967 0.848509 Mg\n0.896967 0.274343 0.151491 Mg\n0.603033 0.774343 0.151491 Mg\n0.103033 0.725657 0.151491 Mg\n0.396967 0.225657 0.151491 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.402742 0.394771 0.678224 Mg\n0.097258 0.894771 0.678224 Mg\n0.597258 0.605229 0.678224 Mg\n0.902742 0.105229 0.678224 Mg\n0.605229 0.402742 0.321776 Mg\n0.894771 0.902742 0.321776 Mg\n0.394771 0.597258 0.321776 Mg\n0.105229 0.097258 0.321776 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.604361 0.227547 0.751443 Si\n0.895639 0.727547 0.751443 Si\n0.395639 0.772453 0.751443 Si\n0.104361 0.272453 0.751443 Si\n0.772453 0.604361 0.248557 Si\n0.727547 0.104361 0.248557 Si\n0.227547 0.395639 0.248557 Si\n0.272453 0.895639 0.248557 Si\n0.455047 0.167150 0.808730 N\n0.044953 0.667150 0.808730 N\n0.544953 0.832850 0.808730 N\n0.955047 0.332850 0.808730 N\n0.832850 0.455047 0.191270 N\n0.667150 0.955047 0.191270 N\n0.167150 0.544953 0.191270 N\n0.332850 0.044953 0.191270 N\n0.604191 0.393915 0.695818 N\n0.895809 0.893915 0.695818 N\n0.395809 0.606085 0.695818 N\n0.104192 0.106085 0.695818 N\n0.606085 0.604191 0.304182 N\n0.893915 0.104192 0.304182 N\n0.393915 0.395809 0.304182 N\n0.106085 0.895809 0.304182 N\n0.208240 0.291760 0.000000 N\n0.291760 0.791760 0.000000 N\n0.791760 0.708240 0.000000 N\n0.708240 0.208240 0.000000 N\n0.645951 0.145951 0.500000 N\n0.854049 0.645951 0.500000 N\n0.354049 0.854049 0.500000 N\n0.145951 0.354049 0.500000 N\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 2.7638753885166762,
"density_atomic": 0.08267018711988941,
"volume": 629.0054711572009,
"volume_molar": 7.284537473305353,
"formula_full": "Mg20 Si8 N24",
"formula_reduced": "Mg5(SiN3)2",
"formula_anonymous": "A2B5C6",
"energy": -324.33036986,
"energy_per_atom": -6.237122497307693,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -315.66636986,
"band_gap": 1.1498,
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"total_magnetization": 0.0012074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.719000Z",
"spacegroup": 117
}
]
}