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{
"id": "mp-1021545",
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"structure_string": "Ce2 Mg12 Ti2\n1.0\n4.955898 0.000000 0.000000\n0.000000 6.448535 0.000000\n0.000000 0.000000 11.601368\nCe Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.194563 Ce\n0.500000 0.000000 0.694563 Ce\n0.000000 0.753115 0.074438 Mg\n0.000000 0.246885 0.074438 Mg\n0.000000 0.000000 0.325921 Mg\n0.500000 0.257747 0.427294 Mg\n0.500000 0.742253 0.427294 Mg\n0.500000 0.000000 0.167061 Mg\n0.000000 0.253115 0.574438 Mg\n0.000000 0.746885 0.574438 Mg\n0.000000 0.500000 0.825921 Mg\n0.500000 0.757747 0.927294 Mg\n0.500000 0.242253 0.927294 Mg\n0.500000 0.500000 0.667061 Mg\n0.000000 0.500000 0.308991 Ti\n0.000000 0.000000 0.808991 Ti\n",
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{
"id": "mp-1021416",
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"structure_string": "Ce2 Mg12 Ti2\n1.0\n5.207997 0.000000 0.000000\n0.000000 6.027675 0.000000\n0.000000 0.000000 11.898291\nCe Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.178024 Ce\n0.500000 0.000000 0.678024 Ce\n0.500000 0.248683 0.424976 Mg\n0.500000 0.751317 0.424976 Mg\n0.000000 0.756564 0.078127 Mg\n0.000000 0.243436 0.078127 Mg\n0.000000 0.000000 0.312110 Mg\n0.000000 0.500000 0.337461 Mg\n0.500000 0.748683 0.924976 Mg\n0.500000 0.251317 0.924976 Mg\n0.000000 0.256564 0.578127 Mg\n0.000000 0.743436 0.578127 Mg\n0.000000 0.500000 0.812110 Mg\n0.000000 0.000000 0.837461 Mg\n0.500000 0.000000 0.166195 Ti\n0.500000 0.500000 0.666195 Ti\n",
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{
"id": "mp-1021654",
"created_at": "2022-09-04T14:44:56.482062Z",
"structure_string": "Ce2 Mg12 Sn2\n1.0\n5.216286 0.000000 0.000000\n0.000000 6.389020 0.000000\n0.000000 0.000000 11.914495\nCe Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.175441 Ce\n0.500000 0.000000 0.675441 Ce\n0.500000 0.250829 0.422403 Mg\n0.500000 0.749171 0.422403 Mg\n0.000000 0.748175 0.075753 Mg\n0.000000 0.251825 0.075753 Mg\n0.000000 0.000000 0.327438 Mg\n0.000000 0.500000 0.337596 Mg\n0.500000 0.750829 0.922403 Mg\n0.500000 0.249171 0.922403 Mg\n0.000000 0.248175 0.575753 Mg\n0.000000 0.751825 0.575753 Mg\n0.000000 0.500000 0.827438 Mg\n0.000000 0.000000 0.837596 Mg\n0.500000 0.000000 0.163209 Sn\n0.500000 0.500000 0.663209 Sn\n",
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{
"id": "mp-1017493",
"created_at": "2022-09-04T14:47:58.608332Z",
"structure_string": "Ce2 Mg12 Si2\n1.0\n4.898757 0.000000 0.000000\n0.000000 5.865030 0.000000\n0.000000 0.000000 12.972206\nCe Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.694599 Ce\n0.500000 0.000000 0.194599 Ce\n0.500000 0.753031 0.938330 Mg\n0.500000 0.246969 0.938330 Mg\n0.000000 0.250770 0.573836 Mg\n0.000000 0.749230 0.573836 Mg\n0.000000 0.500000 0.855127 Mg\n0.000000 0.000000 0.791389 Mg\n0.500000 0.253031 0.438330 Mg\n0.500000 0.746969 0.438330 Mg\n0.000000 0.750770 0.073836 Mg\n0.000000 0.249230 0.073836 Mg\n0.000000 0.000000 0.355127 Mg\n0.000000 0.500000 0.291389 Mg\n0.500000 0.000000 0.634549 Si\n0.500000 0.500000 0.134549 Si\n",
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{
"id": "mp-1017454",
"created_at": "2022-09-04T14:45:41.075774Z",
"structure_string": "Ce2 Mg12 Sb2\n1.0\n5.274586 0.000000 0.000000\n0.000000 6.310148 0.000000\n0.000000 0.000000 11.915190\nCe Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.673710 Ce\n0.500000 0.000000 0.173710 Ce\n0.500000 0.748138 0.921028 Mg\n0.500000 0.251862 0.921028 Mg\n0.000000 0.250919 0.573821 Mg\n0.000000 0.749081 0.573821 Mg\n0.000000 0.500000 0.838059 Mg\n0.000000 0.000000 0.831663 Mg\n0.500000 0.248138 0.421028 Mg\n0.500000 0.751862 0.421028 Mg\n0.000000 0.750919 0.073821 Mg\n0.000000 0.249081 0.073821 Mg\n0.000000 0.000000 0.338059 Mg\n0.000000 0.500000 0.331663 Mg\n0.500000 0.000000 0.666866 Sb\n0.500000 0.500000 0.166866 Sb\n",
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"formula_full": "Ce2 Mg12 Sb2",
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{
"id": "mp-1021167",
"created_at": "2022-09-04T14:45:55.769743Z",
"structure_string": "Ce2 Mg12 Mo2\n1.0\n5.177327 0.000000 0.000000\n0.000000 5.766389 0.000000\n0.000000 0.000000 11.808897\nCe Mg Mo\n2 12 2\ndirect\n0.500000 0.000000 0.177554 Ce\n0.500000 0.500000 0.677554 Ce\n0.500000 0.249810 0.425632 Mg\n0.500000 0.750190 0.425632 Mg\n0.000000 0.740134 0.080916 Mg\n0.000000 0.259866 0.080916 Mg\n0.000000 0.000000 0.336643 Mg\n0.000000 0.500000 0.305098 Mg\n0.500000 0.749810 0.925632 Mg\n0.500000 0.250190 0.925632 Mg\n0.000000 0.240134 0.580916 Mg\n0.000000 0.759866 0.580916 Mg\n0.000000 0.500000 0.836643 Mg\n0.000000 0.000000 0.805098 Mg\n0.500000 0.500000 0.167605 Mo\n0.500000 0.000000 0.667605 Mo\n",
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{
"id": "mp-1021169",
"created_at": "2022-09-04T14:40:34.311549Z",
"structure_string": "Ce2 Mg12 Mo2\n1.0\n4.767713 0.000000 0.000000\n0.000000 6.408873 0.000000\n0.000000 0.000000 11.706870\nCe Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.295250 Ce\n0.000000 0.000000 0.795250 Ce\n0.000000 0.745063 0.071125 Mg\n0.000000 0.254937 0.071125 Mg\n0.000000 0.000000 0.335271 Mg\n0.500000 0.246354 0.426028 Mg\n0.500000 0.753646 0.426028 Mg\n0.500000 0.000000 0.174618 Mg\n0.000000 0.245063 0.571125 Mg\n0.000000 0.754937 0.571125 Mg\n0.000000 0.500000 0.835271 Mg\n0.500000 0.746354 0.926028 Mg\n0.500000 0.253646 0.926028 Mg\n0.500000 0.500000 0.674618 Mg\n0.500000 0.500000 0.200555 Mo\n0.500000 0.000000 0.700555 Mo\n",
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{
"id": "mp-1017453",
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"structure_string": "Ce2 Mg12 Cr2\n1.0\n5.035373 0.000000 0.000000\n0.000000 6.522096 0.000000\n0.000000 0.000000 11.411737\nCe Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.322324 Ce\n0.000000 0.000000 0.822324 Ce\n0.000000 0.738682 0.078448 Mg\n0.000000 0.261318 0.078448 Mg\n0.000000 0.000000 0.338190 Mg\n0.500000 0.241393 0.423696 Mg\n0.500000 0.758607 0.423696 Mg\n0.500000 0.000000 0.167459 Mg\n0.000000 0.238682 0.578448 Mg\n0.000000 0.761318 0.578448 Mg\n0.000000 0.500000 0.838190 Mg\n0.500000 0.741392 0.923696 Mg\n0.500000 0.258608 0.923696 Mg\n0.500000 0.500000 0.667459 Mg\n0.500000 0.500000 0.167739 Cr\n0.500000 0.000000 0.667739 Cr\n",
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{
"id": "mp-1022108",
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"structure_string": "Ce2 Mg12 Co2\n1.0\n4.954809 0.000000 0.000000\n0.000000 5.671278 0.000000\n0.000000 0.000000 12.647441\nCe Mg Co\n2 12 2\ndirect\n0.000000 0.500000 0.190265 Ce\n0.000000 0.000000 0.690265 Ce\n0.000000 0.251414 0.439160 Mg\n0.000000 0.748586 0.439160 Mg\n0.500000 0.754778 0.075757 Mg\n0.500000 0.245222 0.075757 Mg\n0.500000 0.000000 0.283356 Mg\n0.500000 0.500000 0.351865 Mg\n0.000000 0.751414 0.939160 Mg\n0.000000 0.248586 0.939160 Mg\n0.500000 0.254778 0.575757 Mg\n0.500000 0.745222 0.575757 Mg\n0.500000 0.500000 0.783356 Mg\n0.500000 0.000000 0.851865 Mg\n0.000000 0.000000 0.144676 Co\n0.000000 0.500000 0.644676 Co\n",
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{
"id": "mp-1021271",
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"structure_string": "Ce2 Mg12 Cd2\n1.0\n5.126714 0.000000 0.000000\n0.000000 6.398834 0.000000\n0.000000 0.000000 12.094300\nCe Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.183501 Ce\n0.500000 0.500000 0.683501 Ce\n0.500000 0.252053 0.427897 Mg\n0.500000 0.747947 0.427897 Mg\n0.000000 0.752552 0.076602 Mg\n0.000000 0.247448 0.076602 Mg\n0.000000 0.000000 0.343950 Mg\n0.000000 0.500000 0.314275 Mg\n0.500000 0.752053 0.927897 Mg\n0.500000 0.247947 0.927897 Mg\n0.000000 0.252552 0.576602 Mg\n0.000000 0.747448 0.576602 Mg\n0.000000 0.500000 0.843950 Mg\n0.000000 0.000000 0.814275 Mg\n0.500000 0.500000 0.149271 Cd\n0.500000 0.000000 0.649271 Cd\n",
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{
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"structure_string": "Ce2 Mg12 Cd2\n1.0\n5.120740 0.000000 0.000000\n0.000000 6.578593 0.000000\n0.000000 0.000000 11.579599\nCe Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.328221 Ce\n0.000000 0.000000 0.828221 Ce\n0.000000 0.745082 0.078859 Mg\n0.000000 0.254918 0.078859 Mg\n0.000000 0.000000 0.338559 Mg\n0.500000 0.241716 0.422347 Mg\n0.500000 0.758284 0.422347 Mg\n0.500000 0.000000 0.169700 Mg\n0.000000 0.245082 0.578859 Mg\n0.000000 0.754918 0.578859 Mg\n0.000000 0.500000 0.838559 Mg\n0.500000 0.741716 0.922347 Mg\n0.500000 0.258284 0.922347 Mg\n0.500000 0.500000 0.669700 Mg\n0.500000 0.500000 0.161109 Cd\n0.500000 0.000000 0.661109 Cd\n",
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{
"id": "mp-1017498",
"created_at": "2022-09-04T14:44:29.316538Z",
"structure_string": "Ce2 Mg12 Bi2\n1.0\n5.344055 0.000000 0.000000\n0.000000 6.443098 0.000000\n0.000000 0.000000 12.038495\nCe Mg Bi\n2 12 2\ndirect\n0.500000 0.500000 0.671553 Ce\n0.500000 0.000000 0.171553 Ce\n0.500000 0.747200 0.919371 Mg\n0.500000 0.252800 0.919371 Mg\n0.000000 0.253667 0.573823 Mg\n0.000000 0.746333 0.573823 Mg\n0.000000 0.500000 0.836710 Mg\n0.000000 0.000000 0.837606 Mg\n0.500000 0.247200 0.419371 Mg\n0.500000 0.752800 0.419371 Mg\n0.000000 0.753667 0.073823 Mg\n0.000000 0.246333 0.073823 Mg\n0.000000 0.000000 0.336710 Mg\n0.000000 0.500000 0.337606 Mg\n0.500000 0.000000 0.667740 Bi\n0.500000 0.500000 0.167740 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Bi"
],
"chemical_system": "Bi-Ce-Mg",
"density": 3.965353052078548,
"density_atomic": 0.03859954005438387,
"volume": 414.51271122550156,
"volume_molar": 15.601586836307517,
"formula_full": "Ce2 Mg12 Bi2",
"formula_reduced": "CeMg6Bi",
"formula_anonymous": "ABC6",
"energy": -39.70194151,
"energy_per_atom": -2.481371344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.70194151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9528841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.487000Z",
"spacegroup": 38
}
]
}