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{
"id": "mp-1183747",
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{
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{
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"structure_string": "Ce2 Sm4 S8\n1.0\n-4.260953 4.260953 4.273002\n4.260953 -4.260953 4.273002\n4.260953 4.260953 -4.273002\nCe Sm S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.496523 0.125000 0.871523 Sm\n0.875000 0.746523 0.371523 Sm\n0.253477 0.625000 0.128477 Sm\n0.375000 0.503477 0.628477 Sm\n0.976743 0.377066 0.250184 S\n0.476559 0.376882 0.249816 S\n0.273441 0.023257 0.400323 S\n0.622934 0.873118 0.599677 S\n0.127066 0.226743 0.750184 S\n0.623118 0.872934 0.099677 S\n0.773257 0.523441 0.900323 S\n0.126882 0.726559 0.749816 S\n",
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"spacegroup": 122
},
{
"id": "mp-886902",
"created_at": "2022-09-04T14:39:42.913048Z",
"structure_string": "Ce2 Sm2 O4\n1.0\n-2.489342 2.489342 4.976973\n2.489342 -2.489342 4.976973\n2.489342 2.489342 -4.976973\nCe Sm O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.994876 0.994876 0.000000 Sm\n0.744876 0.244876 0.500000 Sm\n0.745452 0.745452 0.000000 O\n0.241859 0.241859 0.000000 O\n0.495452 0.995452 0.500000 O\n0.004548 0.504548 0.500000 O\n",
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"formula_full": "Ce2 Sm2 O4",
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{
"id": "mp-755070",
"created_at": "2022-09-04T14:48:06.000191Z",
"structure_string": "Ce2 Sm2 O4\n1.0\n0.000431 4.973515 0.000397\n2.492331 -2.486145 4.977084\n4.983852 0.000431 0.000620\nCe Sm O\n2 2 4\ndirect\n0.246277 0.498539 0.249792 Ce\n0.496583 0.997843 0.502777 Ce\n0.996988 0.997720 0.002677 Sm\n0.748313 0.498293 0.749895 Sm\n0.745292 0.498873 0.250346 O\n0.245077 0.491686 0.748723 O\n0.498542 0.000480 0.003303 O\n0.995799 0.997313 0.502128 O\n",
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"formula_full": "Ce2 Sm2 O4",
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{
"id": "mp-570470",
"created_at": "2022-09-04T14:44:13.954772Z",
"structure_string": "Ce2 Sm2 I8\n1.0\n7.263472 5.059682 0.000000\n-7.263472 5.059682 0.000000\n0.000000 4.719982 5.995143\nCe Sm I\n2 2 8\ndirect\n0.494881 0.505119 0.750000 Ce\n0.505119 0.494881 0.250000 Ce\n0.866937 0.133063 0.250000 Sm\n0.133063 0.866937 0.750000 Sm\n0.875537 0.756127 0.251787 I\n0.243873 0.124463 0.248213 I\n0.189040 0.556850 0.091498 I\n0.556850 0.189040 0.591498 I\n0.443150 0.810960 0.408502 I\n0.756127 0.875537 0.751787 I\n0.810960 0.443150 0.908502 I\n0.124463 0.243873 0.748213 I\n",
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"elements": [
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"density": 6.015005686996267,
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"volume": 440.6533045910301,
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"formula_full": "Ce2 Sm2 I8",
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},
{
"id": "mp-1226552",
"created_at": "2022-09-04T14:46:09.294612Z",
"structure_string": "Ce2 Sm2\n1.0\n1.756297 -3.041995 0.000000\n1.756297 3.041995 0.000000\n0.000000 0.000000 11.725679\nCe Sm\n2 2\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n",
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{
"id": "mp-1227027",
"created_at": "2022-09-04T14:42:46.556363Z",
"structure_string": "Ce2 Si9 Ni17\n1.0\n0.000000 5.632792 5.710158\n5.422132 0.000000 5.710158\n5.422132 5.632792 0.000000\nCe Si Ni\n2 9 17\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.697900 0.059124 0.940876 Si\n0.059124 0.697900 0.302100 Si\n0.209877 0.556415 0.790123 Si\n0.556415 0.209877 0.443585 Si\n0.302100 0.940876 0.059124 Si\n0.940876 0.302100 0.697900 Si\n0.790123 0.443585 0.209877 Si\n0.443585 0.790123 0.556415 Si\n0.000000 0.000000 0.000000 Si\n0.714199 0.285801 0.059588 Ni\n0.285801 0.714199 0.940412 Ni\n0.203622 0.796378 0.434856 Ni\n0.796378 0.203622 0.565144 Ni\n0.434856 0.565144 0.203622 Ni\n0.565144 0.434856 0.796378 Ni\n0.059588 0.940412 0.714199 Ni\n0.940412 0.059588 0.285801 Ni\n0.441666 0.188116 0.811884 Ni\n0.188116 0.441666 0.558334 Ni\n0.941783 0.687922 0.058217 Ni\n0.687922 0.941783 0.312078 Ni\n0.558334 0.811884 0.188116 Ni\n0.811884 0.558334 0.441666 Ni\n0.058217 0.312078 0.941783 Ni\n0.312078 0.058217 0.687922 Ni\n0.500000 0.500000 0.500000 Ni\n",
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"formula_full": "Ce2 Si9 Ni17",
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{
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"structure_string": "Ce2 Si8 Ni18\n1.0\n-3.915146 3.915146 5.710437\n3.915146 -3.915146 5.710437\n3.915146 3.915146 -5.710437\nCe Si Ni\n2 8 18\ndirect\n0.750000 0.750000 0.000000 Ce\n0.250000 0.250000 0.000000 Ce\n0.446268 0.946268 0.158630 Si\n0.212361 0.712361 0.158630 Si\n0.712361 0.553732 0.500000 Si\n0.946268 0.787639 0.500000 Si\n0.287639 0.446268 0.500000 Si\n0.787639 0.287639 0.841370 Si\n0.553732 0.053732 0.841370 Si\n0.053732 0.212361 0.500000 Si\n0.569025 0.703793 0.272818 Ni\n0.796207 0.930975 0.727182 Ni\n0.317998 0.817998 0.763897 Ni\n0.817998 0.054101 0.500000 Ni\n0.430975 0.296207 0.727182 Ni\n0.182002 0.945899 0.500000 Ni\n0.445899 0.682002 0.500000 Ni\n0.945899 0.445899 0.763897 Ni\n0.682002 0.182002 0.236103 Ni\n0.054101 0.554101 0.236103 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.296207 0.569025 0.865232 Ni\n0.930975 0.203793 0.134768 Ni\n0.069025 0.796207 0.865232 Ni\n0.203793 0.069025 0.272818 Ni\n0.554101 0.317998 0.500000 Ni\n0.703793 0.430975 0.134768 Ni\n",
"nsites": 28,
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{
"id": "mp-1079241",
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"structure_string": "Ce2 Si7\n1.0\n3.527484 -4.990694 0.000000\n3.527484 4.990694 0.000000\n0.000000 0.000000 4.442740\nCe Si\n2 7\ndirect\n0.295746 0.704254 0.000000 Ce\n0.704254 0.295746 0.000000 Ce\n0.500000 0.500000 0.500000 Si\n0.321146 0.056464 0.500000 Si\n0.678854 0.943536 0.500000 Si\n0.056464 0.321146 0.500000 Si\n0.943536 0.678854 0.500000 Si\n0.179327 0.179327 0.000000 Si\n0.820673 0.820673 0.000000 Si\n",
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{
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"structure_string": "Ce2 Si6 Pd21\n1.0\n0.000000 6.139121 6.139121\n6.139121 0.000000 6.139121\n6.139121 6.139121 0.000000\nCe Si Pd\n2 6 21\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.736790 0.736790 0.263210 Si\n0.263210 0.736790 0.263210 Si\n0.736790 0.263210 0.263210 Si\n0.263210 0.263210 0.736790 Si\n0.736790 0.263210 0.736790 Si\n0.263210 0.736790 0.736790 Si\n0.000000 0.000000 0.000000 Pd\n0.616542 0.616542 0.150374 Pd\n0.616542 0.150374 0.616542 Pd\n0.150374 0.616542 0.616542 Pd\n0.616542 0.616542 0.616542 Pd\n0.383458 0.383458 0.849626 Pd\n0.383458 0.849626 0.383458 Pd\n0.849626 0.383458 0.383458 Pd\n0.383458 0.383458 0.383458 Pd\n0.000000 0.000000 0.345248 Pd\n0.654752 0.000000 0.345248 Pd\n0.000000 0.654752 0.345248 Pd\n0.654752 0.345248 0.000000 Pd\n0.000000 0.345248 0.000000 Pd\n0.000000 0.345248 0.654752 Pd\n0.345248 0.654752 0.000000 Pd\n0.345248 0.000000 0.654752 Pd\n0.345248 0.000000 0.000000 Pd\n0.000000 0.000000 0.654752 Pd\n0.000000 0.654752 0.000000 Pd\n0.654752 0.000000 0.000000 Pd\n",
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{
"id": "mp-1227485",
"created_at": "2022-09-04T14:47:19.824619Z",
"structure_string": "Ce2 Si5 Ni17\n1.0\n-4.914466 4.914466 3.096677\n4.914466 -4.914466 3.096677\n4.914466 4.914466 -3.096677\nCe Si Ni\n2 5 17\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.628009 0.892815 0.264806 Si\n0.636797 0.371991 0.264806 Si\n0.107185 0.371991 0.735194 Si\n0.628009 0.363203 0.735194 Si\n0.500000 0.500000 0.000000 Si\n0.819031 0.238565 0.170996 Ni\n0.067568 0.238565 0.419534 Ni\n0.879221 0.806207 0.319196 Ni\n0.487010 0.806207 0.926986 Ni\n0.819031 0.648035 0.580466 Ni\n0.067568 0.648035 0.829004 Ni\n0.879221 0.560024 0.073014 Ni\n0.487010 0.560024 0.680804 Ni\n0.439976 0.512990 0.319196 Ni\n0.193793 0.512990 0.073014 Ni\n0.351965 0.932432 0.170996 Ni\n0.761435 0.932432 0.580466 Ni\n0.439976 0.120779 0.926986 Ni\n0.193793 0.120779 0.680804 Ni\n0.351965 0.180969 0.419534 Ni\n0.761435 0.180969 0.829004 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 7.873244400723342,
"density_atomic": 0.08022369705593943,
"volume": 299.1634751420764,
"volume_molar": 7.506685656484771,
"formula_full": "Ce2 Si5 Ni17",
"formula_reduced": "Ce2Si5Ni17",
"formula_anonymous": "A2B5C17",
"energy": -148.52630906,
"energy_per_atom": -6.188596210833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.52630906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.288000Z",
"spacegroup": 119
}
]
}