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{
"id": "mp-1096715",
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"structure_string": "Mg2 Hg1 Rh1\n1.0\n-5.565944 6.100938 8.073201\n5.565944 -6.100938 8.073201\n5.565944 6.100938 -8.073201\nMg Hg Rh\n2 1 1\ndirect\n0.000000 0.224400 0.224400 Mg\n0.000000 0.775600 0.775600 Mg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Rh\n",
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{
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"formula_full": "Mg12 B24 H96",
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"spacegroup": 230
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{
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"created_at": "2022-09-04T14:48:08.699076Z",
"structure_string": "Mn2 C12 O12\n1.0\n7.471115 4.663072 0.000000\n-7.471115 4.663072 0.000000\n0.000000 0.691247 19.943715\nMn C O\n2 12 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.483972 0.108435 0.744573 C\n0.516028 0.891565 0.255427 C\n0.728961 0.027813 0.499439 C\n0.891565 0.516028 0.755427 C\n0.271039 0.972187 0.500561 C\n0.108435 0.483972 0.244573 C\n0.106733 0.893879 0.500364 C\n0.972187 0.271039 0.000561 C\n0.893267 0.106121 0.499636 C\n0.027813 0.728961 0.999439 C\n0.106121 0.893267 0.999636 C\n0.893879 0.106733 0.000364 C\n0.470245 0.661863 0.748051 O\n0.529755 0.338137 0.251949 O\n0.956719 0.815362 0.500154 O\n0.338137 0.529755 0.751949 O\n0.043281 0.184638 0.499846 O\n0.661863 0.470245 0.248051 O\n0.374790 0.041534 0.782591 O\n0.184638 0.043281 0.999846 O\n0.625210 0.958466 0.217409 O\n0.815362 0.956719 0.000154 O\n0.958466 0.625210 0.717409 O\n0.041534 0.374790 0.282591 O\n",
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{
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{
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{
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{
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"structure_string": "Mn1 Be2 Ru1\n1.0\n-4.508224 4.637089 6.512334\n4.508224 -4.637089 6.512334\n4.508224 4.637089 -6.512334\nMn Be Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.266998 0.266998 Be\n0.000000 0.733002 0.733002 Be\n0.000000 0.500000 0.500000 Ru\n",
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{
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"volume": 807.5991097604817,
"volume_molar": 121.58688791570778,
"formula_full": "Li1 Al2 Au1",
"formula_reduced": "LiAl2Au",
"formula_anonymous": "ABC2",
"energy": -7.6868697,
"energy_per_atom": -1.921717425,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -7.6868697,
"band_gap": 0.0285999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.573000Z",
"spacegroup": 71
},
{
"id": "mp-1208426",
"created_at": "2022-09-04T14:47:15.480779Z",
"structure_string": "Tm2 Ga12\n1.0\n14.418349 0.000000 0.000000\n0.000000 14.418349 0.000000\n0.000000 0.000000 17.702735\nTm Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.872872 0.000000 0.351074 Ga\n0.127128 0.000000 0.351074 Ga\n0.000000 0.872872 0.351074 Ga\n0.000000 0.127128 0.648926 Ga\n0.127128 0.000000 0.648926 Ga\n0.000000 0.127128 0.351074 Ga\n0.000000 0.872872 0.648926 Ga\n0.872872 0.000000 0.648926 Ga\n0.000000 0.500000 0.158387 Ga\n0.500000 0.000000 0.158387 Ga\n0.500000 0.000000 0.841613 Ga\n0.000000 0.500000 0.841613 Ga\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tm",
"Ga"
],
"chemical_system": "Ga-Tm",
"density": 0.5299649015059292,
"density_atomic": 0.0038041409537866856,
"volume": 3680.2001214135453,
"volume_molar": 158.30487968658187,
"formula_full": "Tm2 Ga12",
"formula_reduced": "TmGa6",
"formula_anonymous": "AB6",
"energy": -22.84157621,
"energy_per_atom": -1.6315411578571428,
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"band_gap": 0.0324999999999997,
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"is_magnetic": true,
"total_magnetization": 4.8681441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.418000Z",
"spacegroup": 123
}
]
}