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{
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"structure_string": "Mg12 Cd2 Ga2\n1.0\n5.083510 0.000000 0.000000\n0.000000 6.240827 0.000000\n0.000000 0.000000 10.931830\nMg Cd Ga\n12 2 2\ndirect\n0.000000 0.746364 0.086201 Mg\n0.000000 0.253636 0.086201 Mg\n0.000000 0.000000 0.333041 Mg\n0.500000 0.250779 0.415134 Mg\n0.500000 0.749221 0.415134 Mg\n0.500000 0.000000 0.167029 Mg\n0.000000 0.246364 0.586201 Mg\n0.000000 0.753636 0.586201 Mg\n0.000000 0.500000 0.833041 Mg\n0.500000 0.750779 0.915134 Mg\n0.500000 0.249221 0.915134 Mg\n0.500000 0.500000 0.667029 Mg\n0.000000 0.500000 0.336861 Cd\n0.000000 0.000000 0.836861 Cd\n0.500000 0.500000 0.160399 Ga\n0.500000 0.000000 0.660399 Ga\n",
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{
"id": "mp-1017054",
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{
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"structure_string": "Mg12 Cd2 B2\n1.0\n4.806222 0.000000 0.000000\n0.000000 6.142380 0.000000\n0.000000 0.000000 11.056105\nMg Cd B\n12 2 2\ndirect\n0.000000 0.272703 0.101980 Mg\n0.000000 0.727297 0.101980 Mg\n0.000000 0.000000 0.337436 Mg\n0.500000 0.750831 0.422083 Mg\n0.500000 0.249169 0.422083 Mg\n0.500000 0.000000 0.167202 Mg\n0.000000 0.772703 0.601980 Mg\n0.000000 0.227297 0.601980 Mg\n0.000000 0.500000 0.837436 Mg\n0.500000 0.250831 0.922083 Mg\n0.500000 0.749169 0.922083 Mg\n0.500000 0.500000 0.667202 Mg\n0.000000 0.500000 0.351700 Cd\n0.000000 0.000000 0.851700 Cd\n0.500000 0.500000 0.095536 B\n0.500000 0.000000 0.595536 B\n",
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{
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"structure_string": "Mg12 Bi2 W2\n1.0\n5.185165 0.000000 0.000000\n0.000000 6.094034 0.000000\n0.000000 0.000000 10.839769\nMg Bi W\n12 2 2\ndirect\n0.500000 0.248033 0.416832 Mg\n0.500000 0.751967 0.416832 Mg\n0.000000 0.767333 0.085268 Mg\n0.000000 0.232667 0.085268 Mg\n0.000000 0.000000 0.324440 Mg\n0.000000 0.500000 0.337599 Mg\n0.500000 0.748033 0.916832 Mg\n0.500000 0.251967 0.916832 Mg\n0.000000 0.267333 0.585268 Mg\n0.000000 0.732667 0.585268 Mg\n0.000000 0.500000 0.824440 Mg\n0.000000 0.000000 0.837599 Mg\n0.500000 0.500000 0.169174 Bi\n0.500000 0.000000 0.669174 Bi\n0.500000 0.000000 0.164584 W\n0.500000 0.500000 0.664584 W\n",
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{
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"structure_string": "Hf2 Mg12 W2\n1.0\n5.054965 0.000000 0.000000\n0.000000 5.767738 0.000000\n0.000000 0.000000 11.236068\nHf Mg W\n2 12 2\ndirect\n0.500000 0.500000 0.173450 Hf\n0.500000 0.000000 0.673450 Hf\n0.500000 0.250418 0.424423 Mg\n0.500000 0.749582 0.424423 Mg\n0.000000 0.757978 0.084613 Mg\n0.000000 0.242022 0.084613 Mg\n0.000000 0.000000 0.311762 Mg\n0.000000 0.500000 0.324940 Mg\n0.500000 0.750418 0.924423 Mg\n0.500000 0.249582 0.924423 Mg\n0.000000 0.257978 0.584613 Mg\n0.000000 0.742022 0.584613 Mg\n0.000000 0.500000 0.811762 Mg\n0.000000 0.000000 0.824940 Mg\n0.500000 0.000000 0.171773 W\n0.500000 0.500000 0.671773 W\n",
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{
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"id": "mp-1017033",
"created_at": "2022-09-04T14:46:04.101845Z",
"structure_string": "Hf2 Mg12 W2\n1.0\n4.917337 0.000000 0.000000\n0.000000 6.093239 0.000000\n0.000000 0.000000 11.128415\nHf Mg W\n2 12 2\ndirect\n0.500000 0.500000 0.197759 Hf\n0.500000 0.000000 0.697759 Hf\n0.000000 0.746578 0.073949 Mg\n0.000000 0.253422 0.073949 Mg\n0.000000 0.000000 0.326461 Mg\n0.500000 0.257084 0.427409 Mg\n0.500000 0.742916 0.427409 Mg\n0.500000 0.000000 0.169961 Mg\n0.000000 0.246578 0.573949 Mg\n0.000000 0.753422 0.573949 Mg\n0.000000 0.500000 0.826461 Mg\n0.500000 0.757084 0.927409 Mg\n0.500000 0.242916 0.927409 Mg\n0.500000 0.500000 0.669961 Mg\n0.000000 0.500000 0.303103 W\n0.000000 0.000000 0.803103 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"W"
],
"chemical_system": "Hf-Mg-W",
"density": 5.061369813844963,
"density_atomic": 0.04798532976688083,
"volume": 333.43524109827206,
"volume_molar": 12.549962226489571,
"formula_full": "Hf2 Mg12 W2",
"formula_reduced": "HfMg6W",
"formula_anonymous": "ABC6",
"energy": -61.10596571,
"energy_per_atom": -3.819122856875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.10596571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.713000Z",
"spacegroup": 38
}
]
}