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{
"id": "mp-1016638",
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{
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"structure_string": "Mg12 Cr2 Ga2\n1.0\n4.987199 0.000000 0.000000\n0.000000 6.153210 0.000000\n0.000000 0.000000 10.729453\nMg Cr Ga\n12 2 2\ndirect\n0.500000 0.249007 0.416496 Mg\n0.500000 0.750993 0.416496 Mg\n0.000000 0.752410 0.085724 Mg\n0.000000 0.247590 0.085724 Mg\n0.000000 0.000000 0.330155 Mg\n0.000000 0.500000 0.331665 Mg\n0.500000 0.749007 0.916496 Mg\n0.500000 0.250993 0.916496 Mg\n0.000000 0.252410 0.585724 Mg\n0.000000 0.747590 0.585724 Mg\n0.000000 0.500000 0.830155 Mg\n0.000000 0.000000 0.831665 Mg\n0.500000 0.000000 0.167085 Cr\n0.500000 0.500000 0.667085 Cr\n0.500000 0.500000 0.166650 Ga\n0.500000 0.000000 0.666650 Ga\n",
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{
"id": "mp-1016636",
"created_at": "2022-09-04T14:45:18.632683Z",
"structure_string": "Mg12 Cr2 Ga2\n1.0\n4.934465 0.000000 0.000000\n0.000000 6.218434 0.000000\n0.000000 0.000000 10.710346\nMg Cr Ga\n12 2 2\ndirect\n0.000000 0.254366 0.084616 Mg\n0.000000 0.745634 0.084616 Mg\n0.000000 0.500000 0.833937 Mg\n0.500000 0.244640 0.913610 Mg\n0.500000 0.755360 0.913610 Mg\n0.500000 0.500000 0.667717 Mg\n0.000000 0.754366 0.584616 Mg\n0.000000 0.245634 0.584616 Mg\n0.000000 0.000000 0.333937 Mg\n0.500000 0.744640 0.413610 Mg\n0.500000 0.255360 0.413610 Mg\n0.500000 0.000000 0.167717 Mg\n0.000000 0.500000 0.329867 Cr\n0.000000 0.000000 0.829867 Cr\n0.500000 0.500000 0.172028 Ga\n0.500000 0.000000 0.672028 Ga\n",
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{
"id": "mp-1016635",
"created_at": "2022-09-04T14:47:01.233061Z",
"structure_string": "Mg12 Cr2 Bi2\n1.0\n5.127833 0.000000 0.000000\n0.000000 6.438240 0.000000\n0.000000 0.000000 11.001120\nMg Cr Bi\n12 2 2\ndirect\n0.000000 0.239950 0.079793 Mg\n0.000000 0.760050 0.079793 Mg\n0.000000 0.500000 0.834210 Mg\n0.500000 0.246408 0.915053 Mg\n0.500000 0.753592 0.915053 Mg\n0.500000 0.500000 0.667841 Mg\n0.000000 0.739950 0.579793 Mg\n0.000000 0.260050 0.579793 Mg\n0.000000 0.000000 0.334210 Mg\n0.500000 0.746408 0.415053 Mg\n0.500000 0.253592 0.415053 Mg\n0.500000 0.000000 0.167841 Mg\n0.000000 0.500000 0.336912 Cr\n0.000000 0.000000 0.836912 Cr\n0.500000 0.500000 0.171345 Bi\n0.500000 0.000000 0.671345 Bi\n",
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{
"id": "mp-1016632",
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"structure_string": "Mg12 Nb2 Cr2\n1.0\n4.829682 0.000000 0.000000\n0.000000 6.066165 0.000000\n0.000000 0.000000 11.085390\nMg Nb Cr\n12 2 2\ndirect\n0.000000 0.256948 0.076722 Mg\n0.000000 0.743052 0.076722 Mg\n0.000000 0.000000 0.331896 Mg\n0.500000 0.739898 0.420252 Mg\n0.500000 0.260102 0.420252 Mg\n0.500000 0.000000 0.172029 Mg\n0.000000 0.756948 0.576722 Mg\n0.000000 0.243052 0.576722 Mg\n0.000000 0.500000 0.831896 Mg\n0.500000 0.239898 0.920252 Mg\n0.500000 0.760102 0.920252 Mg\n0.500000 0.500000 0.672029 Mg\n0.000000 0.500000 0.309216 Nb\n0.000000 0.000000 0.809216 Nb\n0.500000 0.500000 0.192911 Cr\n0.500000 0.000000 0.692911 Cr\n",
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{
"id": "mp-1016630",
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"structure_string": "Mg6 Nb1 C1\n1.0\n2.773453 -5.956514 0.000000\n2.773453 5.956514 0.000000\n0.000000 0.000000 4.559689\nMg Nb C\n6 1 1\ndirect\n0.308167 0.200975 0.500000 Mg\n0.799025 0.691833 0.500000 Mg\n0.165931 0.338926 0.000000 Mg\n0.661074 0.834069 0.000000 Mg\n0.663386 0.336614 0.000000 Mg\n0.198377 0.801623 0.000000 Mg\n0.811309 0.188691 0.500000 Nb\n0.392735 0.607265 0.500000 C\n",
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{
"id": "mp-1016629",
"created_at": "2022-09-04T14:46:13.698996Z",
"structure_string": "Mg12 Cd2 Mo2\n1.0\n4.932848 0.000000 0.000000\n0.000000 6.195490 0.000000\n0.000000 0.000000 10.703952\nMg Cd Mo\n12 2 2\ndirect\n0.000000 0.251729 0.082533 Mg\n0.000000 0.748271 0.082533 Mg\n0.000000 0.500000 0.834535 Mg\n0.500000 0.237475 0.911704 Mg\n0.500000 0.762525 0.911704 Mg\n0.500000 0.500000 0.666930 Mg\n0.000000 0.751729 0.582533 Mg\n0.000000 0.248271 0.582533 Mg\n0.000000 0.000000 0.334535 Mg\n0.500000 0.737475 0.411704 Mg\n0.500000 0.262525 0.411704 Mg\n0.500000 0.000000 0.166930 Mg\n0.500000 0.500000 0.172897 Cd\n0.500000 0.000000 0.672897 Cd\n0.000000 0.500000 0.337164 Mo\n0.000000 0.000000 0.837164 Mo\n",
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{
"id": "mp-1016628",
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"structure_string": "Mg12 Mo2 W2\n1.0\n4.904827 0.000000 0.000000\n0.000000 5.717277 0.000000\n0.000000 0.000000 10.851788\nMg Mo W\n12 2 2\ndirect\n0.500000 0.250050 0.423142 Mg\n0.500000 0.749950 0.423142 Mg\n0.000000 0.749707 0.086583 Mg\n0.000000 0.250293 0.086583 Mg\n0.000000 0.000000 0.316857 Mg\n0.000000 0.500000 0.316844 Mg\n0.500000 0.750050 0.923142 Mg\n0.500000 0.249950 0.923142 Mg\n0.000000 0.249707 0.586583 Mg\n0.000000 0.750293 0.586583 Mg\n0.000000 0.500000 0.816857 Mg\n0.000000 0.000000 0.816844 Mg\n0.500000 0.000000 0.173755 Mo\n0.500000 0.500000 0.673755 Mo\n0.500000 0.500000 0.173089 W\n0.500000 0.000000 0.673089 W\n",
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{
"id": "mp-1016626",
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"structure_string": "Hf2 Mg12 Cr2\n1.0\n4.947855 0.000000 0.000000\n0.000000 6.249257 0.000000\n0.000000 0.000000 11.049636\nHf Mg Cr\n2 12 2\ndirect\n0.500000 0.500000 0.180480 Hf\n0.500000 0.000000 0.680480 Hf\n0.000000 0.745295 0.081755 Mg\n0.000000 0.254705 0.081755 Mg\n0.000000 0.000000 0.332760 Mg\n0.500000 0.257246 0.419926 Mg\n0.500000 0.742754 0.419926 Mg\n0.500000 0.000000 0.164306 Mg\n0.000000 0.245295 0.581755 Mg\n0.000000 0.754705 0.581755 Mg\n0.000000 0.500000 0.832760 Mg\n0.500000 0.757246 0.919926 Mg\n0.500000 0.242754 0.919926 Mg\n0.500000 0.500000 0.664306 Mg\n0.000000 0.500000 0.319092 Cr\n0.000000 0.000000 0.819092 Cr\n",
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{
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"structure_string": "Hf2 Mg12 Cr2\n1.0\n5.038793 0.000000 0.000000\n0.000000 6.178996 0.000000\n0.000000 0.000000 10.981790\nHf Mg Cr\n2 12 2\ndirect\n0.500000 0.500000 0.168158 Hf\n0.500000 0.000000 0.668158 Hf\n0.500000 0.253486 0.417778 Mg\n0.500000 0.746514 0.417778 Mg\n0.000000 0.753365 0.086888 Mg\n0.000000 0.246635 0.086888 Mg\n0.000000 0.000000 0.327377 Mg\n0.000000 0.500000 0.330164 Mg\n0.500000 0.753486 0.917778 Mg\n0.500000 0.246514 0.917778 Mg\n0.000000 0.253365 0.586888 Mg\n0.000000 0.746635 0.586888 Mg\n0.000000 0.500000 0.827377 Mg\n0.000000 0.000000 0.830164 Mg\n0.500000 0.000000 0.164964 Cr\n0.500000 0.500000 0.664964 Cr\n",
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{
"id": "mp-1016624",
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"structure_string": "Mg12 Bi2 Mo2\n1.0\n5.096391 0.000000 0.000000\n0.000000 6.292553 0.000000\n0.000000 0.000000 10.635114\nMg Bi Mo\n12 2 2\ndirect\n0.000000 0.241760 0.080830 Mg\n0.000000 0.758240 0.080830 Mg\n0.000000 0.500000 0.834370 Mg\n0.500000 0.238895 0.913871 Mg\n0.500000 0.761105 0.913871 Mg\n0.500000 0.500000 0.666575 Mg\n0.000000 0.741760 0.580830 Mg\n0.000000 0.258240 0.580830 Mg\n0.000000 0.000000 0.334370 Mg\n0.500000 0.738895 0.413871 Mg\n0.500000 0.261105 0.413871 Mg\n0.500000 0.000000 0.166575 Mg\n0.500000 0.500000 0.172269 Bi\n0.500000 0.000000 0.672269 Bi\n0.000000 0.500000 0.337382 Mo\n0.000000 0.000000 0.837382 Mo\n",
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{
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"structure_string": "Mg12 Cr2 Sb2\n1.0\n5.052815 0.000000 0.000000\n0.000000 6.359192 0.000000\n0.000000 0.000000 10.829756\nMg Cr Sb\n12 2 2\ndirect\n0.000000 0.243960 0.081444 Mg\n0.000000 0.756040 0.081444 Mg\n0.000000 0.500000 0.834073 Mg\n0.500000 0.246777 0.914847 Mg\n0.500000 0.753223 0.914847 Mg\n0.500000 0.500000 0.667892 Mg\n0.000000 0.743960 0.581444 Mg\n0.000000 0.256040 0.581444 Mg\n0.000000 0.000000 0.334073 Mg\n0.500000 0.746777 0.414847 Mg\n0.500000 0.253223 0.414847 Mg\n0.500000 0.000000 0.167892 Mg\n0.000000 0.500000 0.332812 Cr\n0.000000 0.000000 0.832812 Cr\n0.500000 0.500000 0.172641 Sb\n0.500000 0.000000 0.672641 Sb\n",
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"Mg",
"Cr",
"Sb"
],
"chemical_system": "Cr-Mg-Sb",
"density": 3.050092202461066,
"density_atomic": 0.045979683297982174,
"volume": 347.9797782926913,
"volume_molar": 13.097395040701125,
"formula_full": "Mg12 Cr2 Sb2",
"formula_reduced": "Mg6CrSb",
"formula_anonymous": "ABC6",
"energy": -46.11379174,
"energy_per_atom": -2.88211198375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.72979174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7728335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.674000Z",
"spacegroup": 38
}
]
}