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{
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"results": [
{
"id": "mp-1227866",
"created_at": "2022-09-04T14:45:31.006799Z",
"structure_string": "Ce9 Se6 N3 O3\n1.0\n2.005946 12.259218 0.000000\n-2.005946 12.259218 0.000000\n0.000000 0.891895 9.324525\nCe Se N O\n9 6 3 3\ndirect\n0.462451 0.462451 0.679154 Ce\n0.538473 0.538473 0.320991 Ce\n0.090168 0.090168 0.647560 Ce\n0.907267 0.907267 0.352954 Ce\n0.187645 0.187645 0.008974 Ce\n0.812565 0.812565 0.991772 Ce\n0.000462 0.000462 0.995224 Ce\n0.280379 0.280379 0.662986 Ce\n0.719441 0.719441 0.337327 Ce\n0.131962 0.131962 0.325151 Se\n0.867522 0.867522 0.673254 Se\n0.411666 0.411666 0.036438 Se\n0.589417 0.589417 0.969550 Se\n0.309765 0.309765 0.329278 Se\n0.689874 0.689874 0.672373 Se\n0.276348 0.276348 0.901358 N\n0.723831 0.723831 0.099391 N\n0.002268 0.002268 0.756410 N\n0.447550 0.447550 0.430236 O\n0.552539 0.552539 0.562923 O\n0.998406 0.998406 0.246697 O\n",
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"spacegroup": 8
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{
"id": "mp-1193362",
"created_at": "2022-09-04T14:43:40.746003Z",
"structure_string": "Ce12 Se12 N4\n1.0\n0.000000 -4.102091 0.000000\n-12.690214 0.000000 0.000000\n0.000000 0.000000 -13.244580\nCe Se N\n12 12 4\ndirect\n0.750000 0.420173 0.128152 Ce\n0.750000 0.920173 0.371848 Ce\n0.250000 0.579827 0.871848 Ce\n0.250000 0.079827 0.628152 Ce\n0.750000 0.778820 0.133903 Ce\n0.750000 0.278820 0.366097 Ce\n0.250000 0.221180 0.866097 Ce\n0.250000 0.721180 0.633903 Ce\n0.750000 0.966375 0.844809 Ce\n0.750000 0.466375 0.655191 Ce\n0.250000 0.033625 0.155191 Ce\n0.250000 0.533625 0.344809 Ce\n0.750000 0.633507 0.495698 Se\n0.750000 0.133507 0.004302 Se\n0.250000 0.366493 0.504302 Se\n0.250000 0.866493 0.995698 Se\n0.750000 0.412832 0.892187 Se\n0.750000 0.912832 0.607813 Se\n0.250000 0.587168 0.107813 Se\n0.250000 0.087168 0.392187 Se\n0.750000 0.730542 0.802781 Se\n0.750000 0.230542 0.697219 Se\n0.250000 0.269458 0.197219 Se\n0.250000 0.769458 0.302781 Se\n0.750000 0.449388 0.296484 N\n0.750000 0.949388 0.203516 N\n0.250000 0.550612 0.703516 N\n0.250000 0.050612 0.796484 N\n",
"nsites": 28,
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"elements": [
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"Se",
"N"
],
"chemical_system": "Ce-N-Se",
"density": 6.466526493169326,
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"volume": 689.4653216900352,
"volume_molar": 14.828775772700261,
"formula_full": "Ce12 Se12 N4",
"formula_reduced": "Ce3Se3N",
"formula_anonymous": "AB3C3",
"energy": -203.62152849,
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"updated_at": "2021-11-28T01:36:16.199000Z",
"spacegroup": 62
},
{
"id": "mp-567370",
"created_at": "2022-09-04T14:45:00.802825Z",
"structure_string": "Ce6 Se8\n1.0\n-4.456158 4.456158 4.456158\n4.456158 -4.456158 4.456158\n4.456158 4.456158 -4.456158\nCe Se\n6 8\ndirect\n0.250000 0.125000 0.875000 Ce\n0.125000 0.875000 0.250000 Ce\n0.750000 0.375000 0.625000 Ce\n0.875000 0.250000 0.125000 Ce\n0.625000 0.750000 0.375000 Ce\n0.375000 0.625000 0.750000 Ce\n0.500000 0.000000 0.651393 Se\n0.000000 0.651393 0.500000 Se\n0.651393 0.500000 0.000000 Se\n0.000000 0.151393 0.500000 Se\n0.848607 0.848607 0.848607 Se\n0.348607 0.348607 0.348607 Se\n0.151393 0.500000 0.000000 Se\n0.500000 0.000000 0.151393 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 6.907582694790651,
"density_atomic": 0.039553625866791446,
"volume": 353.94985145354684,
"volume_molar": 15.225255910245357,
"formula_full": "Ce6 Se8",
"formula_reduced": "Ce3Se4",
"formula_anonymous": "A3B4",
"energy": -93.15690756,
"energy_per_atom": -6.654064825714285,
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"energy_uncorrected": -89.38090756,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.803000Z",
"spacegroup": 220
},
{
"id": "mp-568452",
"created_at": "2022-09-04T14:43:59.893597Z",
"structure_string": "Ce6 Si22 Pt46\n1.0\n0.000000 8.529784 8.529784\n8.529784 0.000000 8.529784\n8.529784 8.529784 0.000000\nCe Si Pt\n6 22 46\ndirect\n0.000000 0.500000 0.000000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.834363 0.834363 0.496911 Si\n0.165637 0.503089 0.165637 Si\n0.829452 0.170548 0.829452 Si\n0.834363 0.834363 0.834363 Si\n0.606316 0.606316 0.181052 Si\n0.496911 0.834363 0.834363 Si\n0.170548 0.170548 0.829452 Si\n0.818948 0.393684 0.393684 Si\n0.606316 0.181052 0.606316 Si\n0.170548 0.829452 0.170548 Si\n0.829452 0.170548 0.170548 Si\n0.606316 0.606316 0.606316 Si\n0.170548 0.829452 0.829452 Si\n0.165637 0.165637 0.503089 Si\n0.829452 0.829452 0.170548 Si\n0.834363 0.496911 0.834363 Si\n0.393684 0.393684 0.818948 Si\n0.393684 0.818948 0.393684 Si\n0.181052 0.606316 0.606316 Si\n0.165637 0.165637 0.165637 Si\n0.503089 0.165637 0.165637 Si\n0.393684 0.393684 0.393684 Si\n0.374267 0.625733 0.374267 Pt\n0.420738 0.083133 0.748065 Pt\n0.916867 0.579262 0.251935 Pt\n0.251935 0.251935 0.916867 Pt\n0.916924 0.249228 0.916924 Pt\n0.748065 0.083133 0.420738 Pt\n0.374267 0.374267 0.625733 Pt\n0.748065 0.748065 0.083133 Pt\n0.579262 0.916867 0.251935 Pt\n0.251935 0.579262 0.251935 Pt\n0.083133 0.748065 0.420738 Pt\n0.748065 0.083133 0.748065 Pt\n0.579262 0.251935 0.916867 Pt\n0.251935 0.579262 0.916867 Pt\n0.083076 0.750772 0.083076 Pt\n0.916924 0.916924 0.916924 Pt\n0.374267 0.625733 0.625733 Pt\n0.308593 0.074220 0.308593 Pt\n0.308593 0.308593 0.308593 Pt\n0.251935 0.916867 0.251935 Pt\n0.916924 0.916924 0.249228 Pt\n0.579262 0.251935 0.251935 Pt\n0.083076 0.083076 0.750772 Pt\n0.251935 0.916867 0.579262 Pt\n0.691407 0.691407 0.691407 Pt\n0.308593 0.308593 0.074220 Pt\n0.748065 0.748065 0.420738 Pt\n0.251935 0.251935 0.579262 Pt\n0.691407 0.925780 0.691407 Pt\n0.249228 0.916924 0.916924 Pt\n0.916867 0.251935 0.579262 Pt\n0.420738 0.748065 0.083133 Pt\n0.083076 0.083076 0.083076 Pt\n0.750772 0.083076 0.083076 Pt\n0.420738 0.748065 0.748065 Pt\n0.625733 0.374267 0.374267 Pt\n0.748065 0.420738 0.748065 Pt\n0.748065 0.420738 0.083133 Pt\n0.625733 0.374267 0.625733 Pt\n0.074220 0.308593 0.308593 Pt\n0.925780 0.691407 0.691407 Pt\n0.916867 0.251935 0.251935 Pt\n0.691407 0.691407 0.925780 Pt\n0.625733 0.625733 0.374267 Pt\n0.083133 0.420738 0.748065 Pt\n0.083133 0.748065 0.748065 Pt\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pt"
],
"chemical_system": "Ce-Pt-Si",
"density": 13.956963351102768,
"density_atomic": 0.05961940302806004,
"volume": 1241.2066582614336,
"volume_molar": 10.100974605810231,
"formula_full": "Ce6 Si22 Pt46",
"formula_reduced": "Ce3Si11Pt23",
"formula_anonymous": "A3B11C23",
"energy": -499.14159831,
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"updated_at": "2021-11-28T01:36:28.199000Z",
"spacegroup": 225
},
{
"id": "mp-1079007",
"created_at": "2022-09-04T14:39:32.250235Z",
"structure_string": "Ce6 Si4\n1.0\n7.639702 0.000000 0.000000\n0.000000 7.639702 0.000000\n0.000000 0.000000 4.170974\nCe Si\n6 4\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.679755 0.179755 0.500000 Ce\n0.320245 0.820245 0.500000 Ce\n0.179755 0.320245 0.500000 Ce\n0.820245 0.679755 0.500000 Ce\n0.113715 0.613715 0.000000 Si\n0.886285 0.386285 0.000000 Si\n0.613715 0.886285 0.000000 Si\n0.386285 0.113715 0.000000 Si\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ce-Si",
"density": 6.500832785015882,
"density_atomic": 0.04107803686958703,
"volume": 243.43909208094863,
"volume_molar": 14.660244789980739,
"formula_full": "Ce6 Si4",
"formula_reduced": "Ce3Si2",
"formula_anonymous": "A2B3",
"energy": -62.74485742,
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"updated_at": "2021-11-28T01:34:36.118000Z",
"spacegroup": 127
},
{
"id": "mp-558019",
"created_at": "2022-09-04T14:40:20.359119Z",
"structure_string": "Ce24 Si16 B8 O80\n1.0\n7.221985 0.000000 0.000000\n0.000000 9.939271 0.000000\n0.000000 0.000000 23.426855\nCe Si B O\n24 16 8 80\ndirect\n0.907346 0.732173 0.817195 Ce\n0.823223 0.365163 0.336463 Ce\n0.092654 0.767827 0.317195 Ce\n0.676777 0.865163 0.663537 Ce\n0.092654 0.267827 0.182805 Ce\n0.676777 0.365163 0.836463 Ce\n0.137382 0.990782 0.572152 Ce\n0.407346 0.767827 0.817195 Ce\n0.823223 0.865163 0.163537 Ce\n0.592654 0.232173 0.182805 Ce\n0.176777 0.634837 0.663537 Ce\n0.407346 0.267827 0.682805 Ce\n0.362618 0.990782 0.072152 Ce\n0.323223 0.634837 0.163537 Ce\n0.637382 0.009218 0.927848 Ce\n0.907346 0.232173 0.682805 Ce\n0.637382 0.509218 0.572152 Ce\n0.137382 0.490782 0.927848 Ce\n0.176777 0.134837 0.836463 Ce\n0.862618 0.009218 0.427848 Ce\n0.862618 0.509218 0.072152 Ce\n0.362618 0.490782 0.427848 Ce\n0.592654 0.732173 0.317195 Ce\n0.323223 0.134837 0.336463 Ce\n0.142720 0.876250 0.921478 Si\n0.685683 0.561351 0.720564 Si\n0.857280 0.123750 0.078522 Si\n0.814317 0.061351 0.279436 Si\n0.142720 0.376250 0.578522 Si\n0.314317 0.938649 0.220564 Si\n0.857280 0.623750 0.421478 Si\n0.814317 0.561351 0.220564 Si\n0.642720 0.623750 0.921478 Si\n0.314317 0.438649 0.279436 Si\n0.357280 0.376250 0.078522 Si\n0.185683 0.938649 0.720564 Si\n0.642720 0.123750 0.578522 Si\n0.185683 0.438649 0.779436 Si\n0.357280 0.876250 0.421478 Si\n0.685683 0.061351 0.779436 Si\n0.657511 0.256208 0.472449 B\n0.342489 0.243792 0.972449 B\n0.157511 0.743792 0.027551 B\n0.342489 0.743792 0.527551 B\n0.842489 0.756208 0.527551 B\n0.157511 0.243792 0.472449 B\n0.842489 0.256208 0.972449 B\n0.657511 0.756208 0.027551 B\n0.537145 0.108013 0.828219 O\n0.294548 0.103907 0.221161 O\n0.337350 0.860411 0.491945 O\n0.037712 0.038389 0.099251 O\n0.037145 0.891987 0.671781 O\n0.794548 0.396093 0.221161 O\n0.824799 0.548374 0.894207 O\n0.962288 0.961611 0.900749 O\n0.735513 0.738678 0.080414 O\n0.037712 0.538389 0.400749 O\n0.162650 0.360411 0.508055 O\n0.127549 0.346429 0.289338 O\n0.354234 0.726615 0.390443 O\n0.372451 0.846429 0.710662 O\n0.764487 0.738678 0.580414 O\n0.630497 0.097866 0.712499 O\n0.854234 0.773385 0.390443 O\n0.264487 0.761322 0.580414 O\n0.205452 0.103907 0.721161 O\n0.462288 0.538389 0.900749 O\n0.537712 0.461611 0.099251 O\n0.162650 0.860411 0.991945 O\n0.794548 0.896092 0.278839 O\n0.462288 0.038389 0.599251 O\n0.369503 0.402134 0.212499 O\n0.579902 0.872225 0.008605 O\n0.420098 0.627775 0.508605 O\n0.372451 0.346429 0.789338 O\n0.145766 0.726615 0.890443 O\n0.735513 0.238678 0.419586 O\n0.630497 0.597866 0.787501 O\n0.537712 0.961611 0.400749 O\n0.462855 0.891987 0.171781 O\n0.645766 0.773385 0.890443 O\n0.962855 0.108013 0.328219 O\n0.962288 0.461611 0.599251 O\n0.824799 0.048374 0.605793 O\n0.920098 0.372225 0.991395 O\n0.145766 0.226615 0.609557 O\n0.869503 0.097866 0.212499 O\n0.872451 0.653571 0.710662 O\n0.294548 0.603908 0.278839 O\n0.675201 0.048374 0.105793 O\n0.354234 0.226615 0.109557 O\n0.872451 0.153571 0.789338 O\n0.705452 0.396093 0.721161 O\n0.920098 0.872225 0.508605 O\n0.175201 0.951626 0.394207 O\n0.675201 0.548374 0.394207 O\n0.645766 0.273385 0.609557 O\n0.962855 0.608013 0.171781 O\n0.130497 0.402134 0.712499 O\n0.235513 0.261322 0.419586 O\n0.764487 0.238678 0.919586 O\n0.420098 0.127775 0.991395 O\n0.264487 0.261322 0.919586 O\n0.854234 0.273385 0.109557 O\n0.369503 0.902134 0.287501 O\n0.705452 0.896092 0.778839 O\n0.037145 0.391987 0.828219 O\n0.579902 0.372225 0.491395 O\n0.462855 0.391987 0.328219 O\n0.324799 0.451626 0.605793 O\n0.837350 0.139589 0.008055 O\n0.079902 0.127775 0.491395 O\n0.130497 0.902134 0.787501 O\n0.537145 0.608013 0.671781 O\n0.869503 0.597866 0.287501 O\n0.205452 0.603908 0.778839 O\n0.662650 0.139589 0.508055 O\n0.175201 0.451626 0.105793 O\n0.627549 0.653571 0.210662 O\n0.127549 0.846429 0.210662 O\n0.337350 0.360411 0.008055 O\n0.235513 0.761322 0.080414 O\n0.627549 0.153571 0.289338 O\n0.324799 0.951626 0.894207 O\n0.837350 0.639589 0.491945 O\n0.662650 0.639589 0.991945 O\n0.079902 0.627775 0.008605 O\n",
"nsites": 128,
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"elements": [
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"Si",
"B",
"O"
],
"chemical_system": "B-Ce-O-Si",
"density": 5.11370522545375,
"density_atomic": 0.07611756136580078,
"volume": 1681.6093120070675,
"volume_molar": 7.91163123455728,
"formula_full": "Ce24 Si16 B8 O80",
"formula_reduced": "Ce3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1127.49658785,
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"updated_at": "2021-11-28T01:34:51.464000Z",
"spacegroup": 61
},
{
"id": "mp-623044",
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