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{
"id": "mp-21635",
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"structure_string": "Ce2 Mn4 Ge8 O24\n1.0\n4.969012 0.000000 0.000000\n0.000000 9.988670 0.000000\n0.000000 0.000000 9.988670\nCe Mn Ge O\n2 4 8 24\ndirect\n0.500000 0.750000 0.750000 Ce\n0.500000 0.250000 0.250000 Ce\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.250000 0.975964 Ge\n0.000000 0.975964 0.250000 Ge\n0.000000 0.250000 0.524035 Ge\n0.000000 0.475965 0.750000 Ge\n0.000000 0.750000 0.475965 Ge\n0.000000 0.750000 0.024035 Ge\n0.000000 0.024035 0.750000 Ge\n0.000000 0.524035 0.250000 Ge\n0.256016 0.563672 0.666564 O\n0.256016 0.936328 0.833437 O\n0.256016 0.666564 0.936328 O\n0.256016 0.833437 0.563672 O\n0.743983 0.666564 0.563672 O\n0.743983 0.936328 0.666564 O\n0.743983 0.563672 0.833437 O\n0.743983 0.833437 0.936328 O\n0.743983 0.436327 0.333436 O\n0.743983 0.063673 0.166564 O\n0.743983 0.333436 0.063673 O\n0.743983 0.166564 0.436327 O\n0.256016 0.333436 0.436327 O\n0.256016 0.063673 0.333436 O\n0.173020 0.629988 0.370013 O\n0.173020 0.129987 0.629988 O\n0.173020 0.370013 0.870012 O\n0.173020 0.870012 0.129987 O\n0.826982 0.629988 0.129987 O\n0.256016 0.436327 0.166564 O\n0.826982 0.370013 0.629988 O\n0.826982 0.129987 0.870012 O\n0.256016 0.166564 0.063673 O\n0.826982 0.870012 0.370013 O\n",
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"spacegroup": 125
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{
"id": "mp-1226942",
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"structure_string": "Ce1 Mn8 Fe4\n1.0\n0.000000 0.000000 4.773809\n-4.172192 4.172192 2.386904\n-4.172192 -4.172192 -2.386904\nCe Mn Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.733274 0.766726 0.233274 Mn\n0.266726 0.233274 0.766726 Mn\n0.500000 0.766726 0.766726 Mn\n0.500000 0.233274 0.233274 Mn\n0.637884 0.362116 0.637884 Fe\n0.362116 0.637884 0.362116 Fe\n0.000000 0.362116 0.362116 Fe\n0.000000 0.637884 0.637884 Fe\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Ce-Fe-Mn",
"density": 8.02308199884151,
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"volume": 166.19716319319704,
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"formula_full": "Ce1 Mn8 Fe4",
"formula_reduced": "Ce(Mn2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -112.3709966,
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},
{
"id": "mp-1213802",
"created_at": "2022-09-04T14:40:23.297639Z",
"structure_string": "Ce2 Mn4 Cu18\n1.0\n0.000000 0.000000 4.908313\n8.289339 0.000000 0.000000\n0.000000 8.289339 0.000000\nCe Mn Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.616008 0.116008 Mn\n0.000000 0.383992 0.883992 Mn\n0.000000 0.883992 0.616008 Mn\n0.000000 0.116008 0.383992 Mn\n0.240465 0.178677 0.678677 Cu\n0.759535 0.821323 0.321323 Cu\n0.240465 0.821323 0.321323 Cu\n0.240465 0.321323 0.178677 Cu\n0.759535 0.321323 0.178677 Cu\n0.759535 0.178677 0.678677 Cu\n0.759535 0.678677 0.821323 Cu\n0.240465 0.678677 0.821323 Cu\n0.500000 0.064910 0.210132 Cu\n0.500000 0.935090 0.789868 Cu\n0.500000 0.789868 0.064910 Cu\n0.500000 0.435090 0.710132 Cu\n0.500000 0.210132 0.935090 Cu\n0.500000 0.564910 0.289868 Cu\n0.500000 0.710132 0.564910 Cu\n0.500000 0.289868 0.435090 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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"updated_at": "2021-11-28T01:34:56.575000Z",
"spacegroup": 127
},
{
"id": "mp-1226752",
"created_at": "2022-09-04T14:41:11.608740Z",
"structure_string": "Ce2 Mn20 Cu2\n1.0\n0.000000 0.000000 4.743483\n8.209648 0.017855 0.000000\n0.017855 8.209648 0.000000\nCe Mn Cu\n2 20 2\ndirect\n0.994099 0.500000 0.500000 Ce\n0.994099 0.000000 0.000000 Ce\n0.000261 0.112888 0.612888 Mn\n0.000261 0.887112 0.387112 Mn\n0.998524 0.382175 0.117825 Mn\n0.998524 0.617825 0.882175 Mn\n0.494081 0.572204 0.718037 Mn\n0.494081 0.427796 0.281963 Mn\n0.492447 0.936853 0.220833 Mn\n0.492447 0.063147 0.779167 Mn\n0.492447 0.720833 0.436853 Mn\n0.492447 0.279167 0.563147 Mn\n0.494081 0.218037 0.072204 Mn\n0.494081 0.781963 0.927796 Mn\n0.769728 0.176689 0.323311 Mn\n0.769728 0.823311 0.676689 Mn\n0.261661 0.678143 0.178143 Mn\n0.261661 0.321857 0.821857 Mn\n0.230160 0.822886 0.677114 Mn\n0.230160 0.177114 0.322886 Mn\n0.498059 0.000000 0.500000 Mn\n0.498269 0.500000 0.000000 Mn\n0.774348 0.321099 0.821099 Cu\n0.774348 0.678901 0.178901 Cu\n",
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"density": 7.822655132646718,
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"volume": 319.7012742680113,
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"formula_full": "Ce2 Mn20 Cu2",
"formula_reduced": "CeMn10Cu",
"formula_anonymous": "ABC10",
"energy": -200.91635176,
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"updated_at": "2021-11-28T01:35:17.667000Z",
"spacegroup": 35
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{
"id": "mp-1233982",
"created_at": "2022-09-04T14:40:32.843667Z",
"structure_string": "Ce1 Mg1 Zr7 O16\n1.0\n0.000000 0.000000 5.673289\n7.164221 0.000000 0.000000\n0.000000 7.725991 0.000000\nCe Mg Zr O\n1 1 7 16\ndirect\n0.023978 0.000000 0.000000 Ce\n0.370440 0.500000 0.000000 Mg\n0.521069 0.232133 0.283647 Zr\n0.970336 0.000000 0.500000 Zr\n0.521069 0.232133 0.716353 Zr\n0.886920 0.500000 0.000000 Zr\n0.521069 0.767867 0.283647 Zr\n0.031088 0.500000 0.500000 Zr\n0.521069 0.767867 0.716353 Zr\n0.134560 0.295967 0.000000 O\n0.320889 0.000000 0.219383 O\n0.800481 0.000000 0.258754 O\n0.612960 0.283253 0.000000 O\n0.230548 0.231608 0.500000 O\n0.320889 0.000000 0.780617 O\n0.800481 0.000000 0.741246 O\n0.747903 0.260792 0.500000 O\n0.134560 0.704033 0.000000 O\n0.370345 0.500000 0.274436 O\n0.848794 0.500000 0.267758 O\n0.612960 0.716747 0.000000 O\n0.230548 0.768392 0.500000 O\n0.370345 0.500000 0.725564 O\n0.848794 0.500000 0.732242 O\n0.747903 0.739208 0.500000 O\n",
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"formula_full": "Ce1 Mg1 Zr7 O16",
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"energy": -235.859498,
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"spacegroup": 25
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{
"id": "mp-1234905",
"created_at": "2022-09-04T14:40:11.509124Z",
"structure_string": "Ce1 Mg1 Zr7 O16\n1.0\n-0.000000 0.000000 5.468115\n7.486801 0.000000 -0.000000\n0.000000 7.486799 0.000000\nCe Mg Zr O\n1 1 7 16\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Mg\n0.500000 0.268807 0.268807 Zr\n0.011920 0.000000 0.500000 Zr\n0.500000 0.268807 0.731193 Zr\n0.988080 0.500000 0.000000 Zr\n0.500000 0.731193 0.268807 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.731193 0.731193 Zr\n0.201533 0.280531 0.000000 O\n0.333646 0.000000 0.228123 O\n0.798467 0.000000 0.280531 O\n0.666354 0.228123 0.000000 O\n0.221352 0.230506 0.500000 O\n0.333646 0.000000 0.771877 O\n0.798467 0.000000 0.719469 O\n0.714370 0.291626 0.500000 O\n0.201533 0.719469 0.000000 O\n0.285630 0.500000 0.291626 O\n0.778648 0.500000 0.230506 O\n0.666354 0.771877 0.000000 O\n0.221352 0.769494 0.500000 O\n0.285630 0.500000 0.708374 O\n0.778648 0.500000 0.769494 O\n0.714370 0.708374 0.500000 O\n",
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{
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{
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"structure_string": "Ce1 Mg1 Zn2\n1.0\n0.000000 3.472762 3.472762\n3.472762 0.000000 3.472762\n3.472762 3.472762 0.000000\nCe Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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{
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{
"id": "mp-3545",
"created_at": "2022-09-04T14:42:27.674036Z",
"structure_string": "Ce4 Mg4 Si8\n1.0\n-2.095222 2.095222 18.535108\n2.095222 -2.095222 18.535108\n2.095222 2.095222 -18.535108\nCe Mg Si\n4 4 8\ndirect\n0.828148 0.328148 0.500000 Ce\n0.078148 0.078148 0.000000 Ce\n0.921852 0.921852 0.000000 Ce\n0.671852 0.171852 0.500000 Ce\n0.249921 0.249921 0.000000 Mg\n0.500079 0.000079 0.500000 Mg\n0.750079 0.750079 0.000000 Mg\n0.999921 0.499921 0.500000 Mg\n0.201697 0.701697 0.500000 Si\n0.298303 0.798303 0.500000 Si\n0.451697 0.451697 0.000000 Si\n0.548303 0.548303 0.000000 Si\n0.139253 0.639253 0.500000 Si\n0.389253 0.389253 0.000000 Si\n0.610747 0.610747 0.000000 Si\n0.360747 0.860747 0.500000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Si"
],
"chemical_system": "Ce-Mg-Si",
"density": 4.501773534469904,
"density_atomic": 0.049159196894881435,
"volume": 325.4731771597749,
"volume_molar": 12.250283040378633,
"formula_full": "Ce4 Mg4 Si8",
"formula_reduced": "CeMgSi2",
"formula_anonymous": "ABC2",
"energy": -81.34436988,
"energy_per_atom": -5.0840231175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.91236988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0157782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.055000Z",
"spacegroup": 141
},
{
"id": "mp-19865",
"created_at": "2022-09-04T14:47:37.875462Z",
"structure_string": "Ce1 Mg2 Si2\n1.0\n4.209374 0.000000 0.000000\n0.000000 4.209374 0.000000\n0.000000 0.000000 5.819168\nCe Mg Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.802892 Si\n0.500000 0.500000 0.197108 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Si"
],
"chemical_system": "Ce-Mg-Si",
"density": 3.9439975685705857,
"density_atomic": 0.048492444830352685,
"volume": 103.10884546019774,
"volume_molar": 12.418719619247957,
"formula_full": "Ce1 Mg2 Si2",
"formula_reduced": "Ce(MgSi)2",
"formula_anonymous": "AB2C2",
"energy": -21.98279785,
"energy_per_atom": -4.39655957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.12479785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.40955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.348000Z",
"spacegroup": 123
}
]
}