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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10129",
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"results": [
{
"id": "mp-867179",
"created_at": "2022-09-04T14:39:16.081965Z",
"structure_string": "Sr1 Cd1 Hg2\n1.0\n0.000000 3.799919 3.799919\n3.799919 0.000000 3.799919\n3.799919 3.799919 0.000000\nSr Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
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"chemical_system": "Cd-Hg-Sr",
"density": 9.097519648874194,
"density_atomic": 0.036450792757497276,
"volume": 109.73698230958973,
"volume_molar": 16.52128885114948,
"formula_full": "Sr1 Cd1 Hg2",
"formula_reduced": "SrCdHg2",
"formula_anonymous": "ABC2",
"energy": -4.71488765,
"energy_per_atom": -1.1787219125,
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"energy_uncorrected": -4.71488765,
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"updated_at": "2021-11-28T01:34:30.657000Z",
"spacegroup": 225
},
{
"id": "mp-727834",
"created_at": "2022-09-04T14:40:21.446558Z",
"structure_string": "Sr8 Cd8 I32 O64\n1.0\n8.622421 0.000000 0.000000\n0.000000 15.412165 0.000000\n0.000000 0.000000 20.784638\nSr Cd I O\n8 8 32 64\ndirect\n0.265837 0.519559 0.949703 Sr\n0.765837 0.980441 0.550297 Sr\n0.734163 0.480441 0.449703 Sr\n0.234163 0.019559 0.050297 Sr\n0.734163 0.480441 0.050297 Sr\n0.234163 0.019559 0.449703 Sr\n0.265837 0.519559 0.550297 Sr\n0.765837 0.980441 0.949703 Sr\n0.652214 0.784155 0.250000 Cd\n0.152214 0.715845 0.250000 Cd\n0.347786 0.215845 0.750000 Cd\n0.847786 0.284155 0.750000 Cd\n0.343823 0.282513 0.250000 Cd\n0.843823 0.217487 0.250000 Cd\n0.656177 0.717487 0.750000 Cd\n0.156177 0.782513 0.750000 Cd\n0.561272 0.080816 0.250000 I\n0.061272 0.419184 0.250000 I\n0.438728 0.919184 0.750000 I\n0.938728 0.580816 0.750000 I\n0.860555 0.644957 0.250000 I\n0.360555 0.855043 0.250000 I\n0.139445 0.355043 0.750000 I\n0.639445 0.144957 0.750000 I\n0.489766 0.652269 0.089802 I\n0.989766 0.847731 0.410198 I\n0.510234 0.347731 0.589802 I\n0.010234 0.152269 0.910198 I\n0.510234 0.347731 0.910198 I\n0.010234 0.152269 0.589802 I\n0.489766 0.652269 0.410198 I\n0.989766 0.847731 0.089802 I\n0.422556 0.577091 0.250000 I\n0.922556 0.922909 0.250000 I\n0.577444 0.422909 0.750000 I\n0.077444 0.077091 0.750000 I\n0.495153 0.166922 0.100705 I\n0.995153 0.333078 0.399295 I\n0.504847 0.833078 0.600705 I\n0.004847 0.666922 0.899295 I\n0.504847 0.833078 0.899295 I\n0.004847 0.666922 0.600705 I\n0.495153 0.166922 0.399295 I\n0.995153 0.333078 0.100705 I\n0.132784 0.141303 0.250000 I\n0.632784 0.358697 0.250000 I\n0.867216 0.858697 0.750000 I\n0.367216 0.641303 0.750000 I\n0.195524 0.368063 0.315582 O\n0.695524 0.131937 0.184418 O\n0.804476 0.631937 0.815582 O\n0.304476 0.868063 0.684418 O\n0.804476 0.631937 0.684418 O\n0.304476 0.868063 0.815582 O\n0.195524 0.368063 0.184418 O\n0.695524 0.131937 0.315582 O\n0.492598 0.956399 0.493618 O\n0.992598 0.543601 0.006382 O\n0.507402 0.043601 0.993618 O\n0.007402 0.456399 0.506382 O\n0.507402 0.043601 0.506382 O\n0.007402 0.456399 0.993618 O\n0.492598 0.956399 0.006382 O\n0.992598 0.543601 0.493618 O\n0.028058 0.091172 0.513706 O\n0.528058 0.408828 0.986294 O\n0.971942 0.908828 0.013706 O\n0.471942 0.591172 0.486294 O\n0.971942 0.908828 0.486294 O\n0.471942 0.591172 0.013706 O\n0.028058 0.091172 0.986294 O\n0.528058 0.408828 0.513706 O\n0.788115 0.875546 0.184765 O\n0.288115 0.624454 0.315235 O\n0.211885 0.124454 0.684765 O\n0.711885 0.375546 0.815235 O\n0.211885 0.124454 0.815235 O\n0.711885 0.375546 0.684765 O\n0.788115 0.875546 0.315235 O\n0.288115 0.624454 0.184765 O\n0.059745 0.943705 0.136220 O\n0.559745 0.556295 0.363780 O\n0.940255 0.056295 0.636220 O\n0.440255 0.443705 0.863780 O\n0.940255 0.056295 0.863780 O\n0.440255 0.443705 0.636220 O\n0.059745 0.943705 0.363780 O\n0.559745 0.556295 0.136220 O\n0.824036 0.204222 0.578841 O\n0.324036 0.295778 0.921159 O\n0.175964 0.795778 0.078841 O\n0.675964 0.704222 0.421159 O\n0.175964 0.795778 0.421159 O\n0.675964 0.704222 0.078841 O\n0.824036 0.204222 0.921159 O\n0.324036 0.295778 0.578841 O\n0.303051 0.185730 0.061450 O\n0.803051 0.314270 0.438550 O\n0.696949 0.814270 0.561450 O\n0.196949 0.685730 0.938550 O\n0.696949 0.814270 0.938550 O\n0.196949 0.685730 0.561450 O\n0.303051 0.185730 0.438550 O\n0.803051 0.314270 0.061450 O\n0.928321 0.436494 0.357561 O\n0.428321 0.063506 0.142439 O\n0.071679 0.563506 0.857561 O\n0.571679 0.936494 0.642439 O\n0.071679 0.563506 0.642439 O\n0.571679 0.936494 0.857561 O\n0.928321 0.436494 0.142439 O\n0.428321 0.063506 0.357561 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Sr",
"Cd",
"I",
"O"
],
"chemical_system": "Cd-I-O-Sr",
"density": 4.0190655226006085,
"density_atomic": 0.04054923674296741,
"volume": 2762.0741842797947,
"volume_molar": 14.851428149370628,
"formula_full": "Sr8 Cd8 I32 O64",
"formula_reduced": "SrCd(IO2)4",
"formula_anonymous": "ABC4D8",
"energy": -466.83101788,
"energy_per_atom": -4.168134088214286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -456.5270178800001,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.2585336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.360000Z",
"spacegroup": 62
},
{
"id": "mp-1018032",
"created_at": "2022-09-04T14:39:18.127302Z",
"structure_string": "Sr1 Cd1 O2\n1.0\n3.552499 0.000000 0.000000\n0.000000 3.552499 0.000000\n0.000000 0.000000 4.966502\nSr Cd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"O"
],
"chemical_system": "Cd-O-Sr",
"density": 6.147157205208419,
"density_atomic": 0.06381774405943771,
"volume": 62.678492619145764,
"volume_molar": 9.436467629427922,
"formula_full": "Sr1 Cd1 O2",
"formula_reduced": "SrCdO2",
"formula_anonymous": "ABC2",
"energy": -21.27945557,
"energy_per_atom": -5.3198638925,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -19.90545557,
"band_gap": 0.0181999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.500000Z",
"spacegroup": 123
},
{
"id": "mp-8277",
"created_at": "2022-09-04T14:46:19.514529Z",
"structure_string": "Sr1 Cd2 P2\n1.0\n2.194446 -3.800891 0.000000\n2.194446 3.800891 0.000000\n0.000000 0.000000 7.331568\nSr Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.635209 Cd\n0.666667 0.333333 0.364791 Cd\n0.666667 0.333333 0.747222 P\n0.333333 0.666667 0.252778 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"P"
],
"chemical_system": "Cd-P-Sr",
"density": 5.083181409125616,
"density_atomic": 0.040882065339184454,
"volume": 122.30301865907991,
"volume_molar": 14.730519874757713,
"formula_full": "Sr1 Cd2 P2",
"formula_reduced": "Sr(CdP)2",
"formula_anonymous": "AB2C2",
"energy": -17.30394683,
"energy_per_atom": -3.460789366,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -17.30394683,
"band_gap": 0.7101000000000002,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.530000Z",
"spacegroup": 164
},
{
"id": "mp-17693",
"created_at": "2022-09-04T14:46:38.247683Z",
"structure_string": "Sr4 Cd4 P8 O28\n1.0\n8.672255 0.000000 0.000000\n0.000000 5.508386 0.000000\n0.000000 5.469194 13.156898\nSr Cd P O\n4 4 8 28\ndirect\n0.324161 0.512948 0.770148 Sr\n0.824161 0.487052 0.729852 Sr\n0.675839 0.487052 0.229852 Sr\n0.175839 0.512948 0.270148 Sr\n0.355364 0.219645 0.093630 Cd\n0.855364 0.780355 0.406370 Cd\n0.644636 0.780355 0.906370 Cd\n0.144636 0.219645 0.593630 Cd\n0.216376 0.823913 0.473263 P\n0.716376 0.176087 0.026737 P\n0.783624 0.176087 0.526737 P\n0.283624 0.823913 0.973263 P\n0.468836 0.933095 0.324893 P\n0.968836 0.066905 0.175107 P\n0.531164 0.066905 0.675107 P\n0.031164 0.933095 0.824893 P\n0.116420 0.719728 0.406576 O\n0.616420 0.280272 0.093424 O\n0.883580 0.280272 0.593424 O\n0.383580 0.719728 0.906576 O\n0.174467 0.109219 0.456468 O\n0.674467 0.890781 0.043532 O\n0.825533 0.890781 0.543532 O\n0.325533 0.109219 0.956468 O\n0.213339 0.631760 0.584540 O\n0.713339 0.368240 0.915460 O\n0.786661 0.368240 0.415460 O\n0.286661 0.631760 0.084540 O\n0.446564 0.726864 0.278514 O\n0.946564 0.273136 0.221486 O\n0.553436 0.273136 0.721486 O\n0.053436 0.726864 0.778514 O\n0.106666 0.817942 0.938100 O\n0.606666 0.182058 0.561900 O\n0.893334 0.182058 0.061900 O\n0.393334 0.817942 0.438100 O\n0.863021 0.989965 0.840958 O\n0.363021 0.010035 0.659042 O\n0.136979 0.010035 0.159042 O\n0.636979 0.989965 0.340958 O\n0.111727 0.195972 0.763087 O\n0.611727 0.804028 0.736913 O\n0.888273 0.804028 0.236913 O\n0.388273 0.195972 0.263087 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Cd-O-P-Sr",
"density": 3.9522186349786317,
"density_atomic": 0.0700072089350112,
"volume": 628.5067019433084,
"volume_molar": 8.602172335695384,
"formula_full": "Sr4 Cd4 P8 O28",
"formula_reduced": "SrCdP2O7",
"formula_anonymous": "ABC2D7",
"energy": -315.79616456,
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"energy_above_hull": null,
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"energy_uncorrected": -296.56016456,
"band_gap": 3.7032,
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"updated_at": "2021-11-28T01:37:43.278000Z",
"spacegroup": 14
},
{
"id": "mp-1218620",
"created_at": "2022-09-04T14:45:14.895459Z",
"structure_string": "Sr2 Cd2 Pb2\n1.0\n2.604416 6.042757 0.000000\n-2.604416 6.042757 0.000000\n0.000000 5.484788 6.102666\nSr Cd Pb\n2 2 2\ndirect\n0.456176 0.456176 0.794784 Sr\n0.543824 0.543824 0.205216 Sr\n0.845848 0.845848 0.601157 Cd\n0.154152 0.154152 0.398843 Cd\n0.167521 0.167521 0.773169 Pb\n0.832479 0.832479 0.226831 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cd",
"Pb"
],
"chemical_system": "Cd-Pb-Sr",
"density": 7.040845941698995,
"density_atomic": 0.031236054238286605,
"volume": 192.0857210142019,
"volume_molar": 19.27945416556023,
"formula_full": "Sr2 Cd2 Pb2",
"formula_reduced": "SrCdPb",
"formula_anonymous": "ABC",
"energy": -15.09974471,
"energy_per_atom": -2.516624118333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -15.09974471,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.784000Z",
"spacegroup": 12
},
{
"id": "mp-541367",
"created_at": "2022-09-04T14:44:08.757446Z",
"structure_string": "Sr4 Cd4 P16 O48\n1.0\n9.205691 0.000000 0.000000\n0.000000 7.199022 0.000000\n0.000000 6.915304 15.034991\nSr Cd P O\n4 4 16 48\ndirect\n0.894803 0.652109 0.363954 Sr\n0.394803 0.347891 0.136046 Sr\n0.105197 0.347891 0.636046 Sr\n0.605197 0.652109 0.863954 Sr\n0.258792 0.845220 0.653853 Cd\n0.758792 0.154780 0.846147 Cd\n0.741208 0.154780 0.346147 Cd\n0.241208 0.845220 0.153853 Cd\n0.511880 0.189592 0.675209 P\n0.011880 0.810408 0.824791 P\n0.488120 0.810408 0.324791 P\n0.988120 0.189592 0.175209 P\n0.756918 0.222516 0.546039 P\n0.256918 0.777484 0.953961 P\n0.243082 0.777484 0.453961 P\n0.743082 0.222516 0.046039 P\n0.839365 0.803857 0.560984 P\n0.339365 0.196143 0.939016 P\n0.160635 0.196143 0.439016 P\n0.660635 0.803857 0.060984 P\n0.598085 0.587271 0.679947 P\n0.098085 0.412729 0.820053 P\n0.401915 0.412729 0.320053 P\n0.901915 0.587271 0.179947 P\n0.594276 0.063462 0.758927 O\n0.094276 0.936538 0.741073 O\n0.405724 0.936538 0.241073 O\n0.905724 0.063462 0.258927 O\n0.356642 0.136778 0.665811 O\n0.856642 0.863222 0.834189 O\n0.643358 0.863222 0.334189 O\n0.143358 0.136778 0.165811 O\n0.596031 0.200658 0.587976 O\n0.096031 0.799342 0.912024 O\n0.403969 0.799342 0.412024 O\n0.903969 0.200658 0.087976 O\n0.854988 0.347203 0.576012 O\n0.354988 0.652797 0.923988 O\n0.145012 0.652797 0.423988 O\n0.645012 0.347203 0.076012 O\n0.734736 0.301097 0.446896 O\n0.234736 0.698903 0.053104 O\n0.265264 0.698903 0.553104 O\n0.765264 0.301097 0.946896 O\n0.815591 0.991718 0.589071 O\n0.315591 0.008282 0.910929 O\n0.184409 0.008282 0.410929 O\n0.684409 0.991718 0.089071 O\n0.681279 0.694280 0.586506 O\n0.181279 0.305720 0.913494 O\n0.318721 0.305720 0.413494 O\n0.818721 0.694280 0.086506 O\n0.849750 0.878141 0.461056 O\n0.349750 0.121859 0.038944 O\n0.150250 0.121859 0.538944 O\n0.650250 0.878141 0.961056 O\n0.959484 0.676284 0.616740 O\n0.459484 0.323716 0.883260 O\n0.040516 0.323716 0.383260 O\n0.540516 0.676284 0.116740 O\n0.497381 0.736970 0.693521 O\n0.997381 0.263030 0.806479 O\n0.502619 0.263030 0.306479 O\n0.002619 0.736970 0.193521 O\n0.503932 0.424842 0.660377 O\n0.003932 0.575158 0.839623 O\n0.496068 0.575158 0.339623 O\n0.996068 0.424842 0.160377 O\n0.703945 0.488970 0.755574 O\n0.203945 0.511030 0.744426 O\n0.296055 0.511030 0.244426 O\n0.796055 0.488970 0.255574 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Cd-O-P-Sr",
"density": 3.4391998769388463,
"density_atomic": 0.07226024504951611,
"volume": 996.3985030864789,
"volume_molar": 8.333961164777877,
"formula_full": "Sr4 Cd4 P16 O48",
"formula_reduced": "SrCd(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -530.05589475,
"energy_per_atom": -7.361887427083333,
"energy_above_hull": null,
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"band_gap": 4.4041,
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"updated_at": "2021-11-28T01:36:29.976000Z",
"spacegroup": 14
},
{
"id": "mp-1102073",
"created_at": "2022-09-04T14:46:53.289724Z",
"structure_string": "Sr4 Cd4 Pt4\n1.0\n4.561306 0.000000 0.000000\n0.000000 7.595829 0.000000\n0.000000 0.000000 8.713198\nSr Cd Pt\n4 4 4\ndirect\n0.250000 0.029771 0.319508 Sr\n0.250000 0.529771 0.180492 Sr\n0.750000 0.970229 0.680492 Sr\n0.750000 0.470229 0.819508 Sr\n0.250000 0.144967 0.934390 Cd\n0.250000 0.644967 0.565610 Cd\n0.750000 0.855033 0.065610 Cd\n0.750000 0.355033 0.434390 Cd\n0.250000 0.269649 0.622981 Pt\n0.250000 0.769649 0.877019 Pt\n0.750000 0.730351 0.377019 Pt\n0.750000 0.230351 0.122981 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Pt"
],
"chemical_system": "Cd-Pt-Sr",
"density": 8.693419471942558,
"density_atomic": 0.039750196092673044,
"volume": 301.8853032076463,
"volume_molar": 15.14996491076438,
"formula_full": "Sr4 Cd4 Pt4",
"formula_reduced": "SrCdPt",
"formula_anonymous": "ABC",
"energy": -42.86436841,
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"energy_uncorrected": -42.86436841,
"band_gap": 0.0,
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{
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{
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"structure_string": "Sr1 Cd1 Si1\n1.0\n0.000000 3.647617 3.647617\n3.647617 0.000000 3.647617\n3.647617 3.647617 0.000000\nSr Cd Si\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Si\n",
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{
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},
{
"id": "mp-770812",
"created_at": "2022-09-04T14:42:55.976989Z",
"structure_string": "Sr4 Ce8 O16\n1.0\n3.581262 0.000000 0.000000\n0.000000 10.218573 0.000000\n0.000000 0.000000 12.308711\nSr Ce O\n4 8 16\ndirect\n0.250000 0.248712 0.146031 Sr\n0.750000 0.251288 0.646031 Sr\n0.250000 0.748712 0.353969 Sr\n0.750000 0.751288 0.853969 Sr\n0.750000 0.091440 0.892385 Ce\n0.750000 0.074128 0.385176 Ce\n0.250000 0.425872 0.885176 Ce\n0.250000 0.408560 0.392385 Ce\n0.750000 0.591440 0.607615 Ce\n0.750000 0.574128 0.114824 Ce\n0.250000 0.925872 0.614824 Ce\n0.250000 0.908560 0.107615 Ce\n0.750000 0.998991 0.713826 O\n0.750000 0.066883 0.083107 O\n0.250000 0.135054 0.513824 O\n0.250000 0.221345 0.806920 O\n0.750000 0.278655 0.306920 O\n0.750000 0.364946 0.013824 O\n0.250000 0.433117 0.583107 O\n0.250000 0.501009 0.213826 O\n0.750000 0.498991 0.786174 O\n0.750000 0.566883 0.416893 O\n0.250000 0.635054 0.986176 O\n0.250000 0.721345 0.693080 O\n0.750000 0.778655 0.193080 O\n0.750000 0.864946 0.486176 O\n0.250000 0.933117 0.916893 O\n0.250000 0.001009 0.286174 O\n",
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],
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"density": 6.367994640818249,
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"formula_full": "Sr4 Ce8 O16",
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]
}