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{
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{
"id": "mp-662609",
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"structure_string": "Ce3 Si6 Pd20\n1.0\n0.000000 6.266961 6.266961\n6.266961 0.000000 6.266961\n6.266961 6.266961 0.000000\nCe Si Pd\n3 6 20\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.252388 0.252388 0.747612 Si\n0.747612 0.252388 0.252388 Si\n0.747612 0.252388 0.747612 Si\n0.252388 0.747612 0.252388 Si\n0.252388 0.747612 0.747612 Si\n0.747612 0.747612 0.252388 Si\n0.848715 0.500000 0.500000 Pd\n0.876156 0.876156 0.876156 Pd\n0.123844 0.123844 0.123844 Pd\n0.628468 0.123844 0.123844 Pd\n0.151285 0.500000 0.500000 Pd\n0.500000 0.151285 0.848715 Pd\n0.371532 0.876156 0.876156 Pd\n0.500000 0.848715 0.500000 Pd\n0.500000 0.151285 0.500000 Pd\n0.123844 0.628468 0.123844 Pd\n0.151285 0.848715 0.500000 Pd\n0.123844 0.123844 0.628468 Pd\n0.151285 0.500000 0.848715 Pd\n0.500000 0.848715 0.151285 Pd\n0.500000 0.500000 0.151285 Pd\n0.500000 0.500000 0.848715 Pd\n0.876156 0.371532 0.876156 Pd\n0.848715 0.151285 0.500000 Pd\n0.876156 0.876156 0.371532 Pd\n0.848715 0.500000 0.151285 Pd\n",
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{
"id": "mp-1192814",
"created_at": "2022-09-04T14:48:18.074676Z",
"structure_string": "Ce3 Si6 Pd20\n1.0\n0.000000 6.180659 6.180659\n6.180659 0.000000 6.180659\n6.180659 6.180659 0.000000\nCe Si Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.732279 0.732279 0.267721 Si\n0.267721 0.732279 0.267721 Si\n0.732279 0.267721 0.267721 Si\n0.267721 0.267721 0.732279 Si\n0.732279 0.267721 0.732279 Si\n0.267721 0.732279 0.732279 Si\n0.615942 0.615942 0.152173 Pd\n0.615942 0.152173 0.615942 Pd\n0.152173 0.615942 0.615942 Pd\n0.615942 0.615942 0.615942 Pd\n0.384058 0.384058 0.847827 Pd\n0.384058 0.847827 0.384058 Pd\n0.847827 0.384058 0.384058 Pd\n0.384058 0.384058 0.384058 Pd\n0.000000 0.000000 0.345967 Pd\n0.654033 0.000000 0.345967 Pd\n0.000000 0.654033 0.345967 Pd\n0.654033 0.345967 0.000000 Pd\n0.000000 0.345967 0.000000 Pd\n0.000000 0.345967 0.654033 Pd\n0.345967 0.654033 0.000000 Pd\n0.345967 0.000000 0.654033 Pd\n0.345967 0.000000 0.000000 Pd\n0.000000 0.000000 0.654033 Pd\n0.000000 0.654033 0.000000 Pd\n0.654033 0.000000 0.000000 Pd\n",
"nsites": 29,
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"elements": [
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"chemical_system": "Ce-Pd-Si",
"density": 9.55533917694007,
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"formula_full": "Ce3 Si6 Pd20",
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"updated_at": "2021-11-28T01:38:53.776000Z",
"spacegroup": 225
},
{
"id": "mp-1102698",
"created_at": "2022-09-04T14:43:10.042157Z",
"structure_string": "Ce3 Si4 Rh4\n1.0\n4.006052 0.000000 0.000000\n0.000000 4.168357 0.000000\n2.003026 2.084179 12.314765\nCe Si Rh\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.855124 0.355124 0.289753 Ce\n0.144876 0.644876 0.710247 Ce\n0.697503 0.197503 0.604995 Si\n0.302497 0.802497 0.395005 Si\n0.452172 0.452172 0.095656 Si\n0.547828 0.547828 0.904344 Si\n0.599136 0.099136 0.801728 Rh\n0.400864 0.900864 0.198272 Rh\n0.250049 0.250049 0.499902 Rh\n0.749951 0.749951 0.500098 Rh\n",
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"elements": [
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"density": 7.625300934608349,
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"volume": 205.64001086728499,
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"formula_full": "Ce3 Si4 Rh4",
"formula_reduced": "Ce3(SiRh)4",
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"updated_at": "2021-11-28T01:36:01.234000Z",
"spacegroup": 71
},
{
"id": "mp-1103548",
"created_at": "2022-09-04T14:48:07.090859Z",
"structure_string": "Ce3 Si4 Pd4\n1.0\n-2.049312 2.111533 12.351050\n2.049312 -2.111533 12.351050\n2.049312 2.111533 -12.351050\nCe Si Pd\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.646209 0.146209 0.500000 Ce\n0.353791 0.853791 0.500000 Ce\n0.803765 0.303765 0.500000 Si\n0.196235 0.696235 0.500000 Si\n0.548432 0.548432 0.000000 Si\n0.451568 0.451568 0.000000 Si\n0.902649 0.402649 0.500000 Pd\n0.097351 0.597351 0.500000 Pd\n0.750528 0.750528 0.000000 Pd\n0.249472 0.249472 0.000000 Pd\n",
"nsites": 11,
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"elements": [
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"formula_full": "Ce3 Si4 Pd4",
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"updated_at": "2021-11-28T01:38:28.850000Z",
"spacegroup": 71
},
{
"id": "mp-1206722",
"created_at": "2022-09-04T14:47:07.633782Z",
"structure_string": "Ce3 Si4 Ni4\n1.0\n-1.990675 2.025309 11.779705\n1.990675 -2.025309 11.779705\n1.990675 2.025309 -11.779705\nCe Si Ni\n3 4 4\ndirect\n0.350655 0.850655 0.500000 Ce\n0.649345 0.149345 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.197530 0.697530 0.500000 Si\n0.802470 0.302470 0.500000 Si\n0.449196 0.449196 0.000000 Si\n0.550804 0.550804 0.000000 Si\n0.097401 0.597401 0.500000 Ni\n0.902599 0.402599 0.500000 Ni\n0.249550 0.249550 0.000000 Ni\n0.750450 0.750450 0.000000 Ni\n",
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"elements": [
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"density": 6.708428929512517,
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"volume": 189.9704540935016,
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"formula_full": "Ce3 Si4 Ni4",
"formula_reduced": "Ce3(SiNi)4",
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},
{
"id": "mp-1226902",
"created_at": "2022-09-04T14:39:39.758196Z",
"structure_string": "Ce3 Si3 Pt1\n1.0\n-4.094732 0.000000 0.000000\n0.000000 -4.186401 0.000000\n-2.047366 -2.093201 9.135068\nCe Si Pt\n3 3 1\ndirect\n0.000520 0.000520 0.998961 Ce\n0.685081 0.185081 0.629838 Ce\n0.314704 0.814704 0.370593 Ce\n0.859318 0.359318 0.281365 Si\n0.140181 0.640181 0.719637 Si\n0.565366 0.565366 0.869268 Si\n0.434831 0.434831 0.130339 Pt\n",
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"elements": [
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"Pt"
],
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"density": 7.419518823024436,
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"volume": 156.5950725935543,
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"formula_full": "Ce3 Si3 Pt1",
"formula_reduced": "Ce3Si3Pt",
"formula_anonymous": "AB3C3",
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{
"id": "mp-22225",
"created_at": "2022-09-04T14:41:10.315997Z",
"structure_string": "Ce3 Si3 B3 O15\n1.0\n3.448538 -5.973043 0.000000\n3.448538 5.973043 0.000000\n0.000000 0.000000 6.747238\nCe Si B O\n3 3 3 15\ndirect\n0.411229 0.411488 0.500357 Ce\n0.000259 0.588771 0.167024 Ce\n0.588512 0.999741 0.833690 Ce\n0.415960 0.417759 0.001144 Si\n0.001799 0.584040 0.667811 Si\n0.582241 0.998201 0.334478 Si\n0.899163 0.885131 0.474279 B\n0.985968 0.100837 0.140946 B\n0.114869 0.014032 0.807612 B\n0.148737 0.543610 0.503156 O\n0.394873 0.851263 0.169823 O\n0.456390 0.605127 0.836489 O\n0.059729 0.053156 0.609294 O\n0.946844 0.006573 0.942628 O\n0.993427 0.940271 0.275961 O\n0.349412 0.195026 0.857723 O\n0.804974 0.154386 0.191056 O\n0.845614 0.650588 0.524389 O\n0.192188 0.331940 0.149154 O\n0.668060 0.860248 0.482487 O\n0.139752 0.807812 0.815820 O\n0.610741 0.473867 0.161760 O\n0.526133 0.136874 0.495093 O\n0.863126 0.389259 0.828426 O\n",
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{
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"structure_string": "Ce3 Si1 S2\n1.0\n-2.053143 2.892404 6.147145\n2.053143 -2.892404 6.147145\n2.053143 2.892404 -6.147145\nCe Si S\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.670625 0.670625 0.000000 Ce\n0.329375 0.329375 0.000000 Ce\n0.500000 0.000000 0.500000 Si\n0.165534 0.665534 0.500000 S\n0.834466 0.334466 0.500000 S\n",
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{
"id": "mp-1080350",
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"structure_string": "Ce3 Se6\n1.0\n5.509432 0.000000 0.000000\n-2.211722 6.928299 0.000000\n-2.033660 -2.649498 6.896472\nCe Se\n3 6\ndirect\n0.926888 0.430060 0.466668 Ce\n0.270116 0.688607 0.092019 Ce\n0.755737 0.985658 0.761250 Ce\n0.501917 0.071679 0.424390 Se\n0.810933 0.337726 0.069972 Se\n0.481193 0.581489 0.439646 Se\n0.196048 0.838721 0.764376 Se\n0.809910 0.815356 0.066871 Se\n0.192259 0.334705 0.775808 Se\n",
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"volume": 263.2451790310206,
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"formula_full": "Ce3 Se6",
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"updated_at": "2021-11-28T01:35:01.687000Z",
"spacegroup": 1
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{
"id": "mp-1080351",
"created_at": "2022-09-04T14:45:32.948155Z",
"structure_string": "Ce3 Se6\n1.0\n4.352942 -7.539516 0.000000\n4.352942 7.539516 0.000000\n0.000000 0.000000 9.551121\nCe Se\n3 6\ndirect\n0.500000 0.500000 0.833333 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.166667 Ce\n0.231563 0.768437 0.333333 Se\n0.231563 0.463125 0.000000 Se\n0.536875 0.768437 0.666667 Se\n0.768437 0.231563 0.333333 Se\n0.768437 0.536875 0.000000 Se\n0.463125 0.231563 0.666667 Se\n",
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"formula_full": "Ce3 Se6",
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"updated_at": "2021-11-28T01:37:08.795000Z",
"spacegroup": 180
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{
"id": "mp-1080296",
"created_at": "2022-09-04T14:40:03.572420Z",
"structure_string": "Ce3 Se6\n1.0\n4.230406 -7.327279 0.000000\n4.230406 7.327279 0.000000\n0.000000 0.000000 9.977081\nCe Se\n3 6\ndirect\n0.490033 0.490033 0.000000 Ce\n0.509967 0.000000 0.666667 Ce\n0.000000 0.509967 0.333333 Ce\n0.535965 0.747568 0.817900 Se\n0.252432 0.788397 0.484566 Se\n0.211603 0.464035 0.151233 Se\n0.747568 0.535965 0.182100 Se\n0.788397 0.252432 0.515434 Se\n0.464035 0.211603 0.848767 Se\n",
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{
"id": "mp-1080265",
"created_at": "2022-09-04T14:39:05.793581Z",
"structure_string": "Ce3 Se6\n1.0\n4.057141 -7.027174 0.000000\n4.057141 7.027174 0.000000\n0.000000 0.000000 8.436862\nCe Se\n3 6\ndirect\n0.455092 0.000000 0.833333 Ce\n0.544908 0.544908 0.500000 Ce\n0.000000 0.455092 0.166667 Ce\n0.107291 0.713131 0.926331 Se\n0.605840 0.892709 0.592997 Se\n0.286869 0.394160 0.259664 Se\n0.892709 0.605840 0.407003 Se\n0.713131 0.107291 0.073669 Se\n0.394160 0.286869 0.740336 Se\n",
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"elements": [
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"density_atomic": 0.018708146399417386,
"volume": 481.07384921256977,
"volume_molar": 32.18993817681233,
"formula_full": "Ce3 Se6",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -51.54297439,
"energy_per_atom": -5.726997154444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.71097439,
"band_gap": 0.9642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.193000Z",
"spacegroup": 152
}
]
}