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"created_at": "2022-09-04T14:43:47.474388Z",
"structure_string": "Er1 Mg149\n1.0\n13.825155 -7.981961 0.000000\n-0.000000 15.963920 0.000000\n0.000000 0.000000 15.603361\nEr Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Er\n0.599981 0.199963 0.000000 Mg\n0.401129 0.200564 0.000000 Mg\n0.799436 0.200564 0.000000 Mg\n0.201525 0.204155 0.000000 Mg\n0.002629 0.204155 0.000000 Mg\n0.000144 0.400095 0.000000 Mg\n0.399951 0.400095 0.000000 Mg\n0.599981 0.400019 0.000000 Mg\n0.800037 0.400019 0.000000 Mg\n0.201407 0.402814 0.000000 Mg\n0.799436 0.598871 0.000000 Mg\n0.399798 0.600202 0.000000 Mg\n0.200404 0.600202 0.000000 Mg\n0.599905 0.600048 0.000000 Mg\n0.000144 0.600049 0.000000 Mg\n0.201407 0.798593 0.000000 Mg\n0.597186 0.798593 0.000000 Mg\n0.002629 0.798475 0.000000 Mg\n0.795845 0.798475 0.000000 Mg\n0.399798 0.799596 0.000000 Mg\n0.795845 0.997371 0.000000 Mg\n0.201525 0.997371 0.000000 Mg\n0.399951 0.999857 0.000000 Mg\n0.599905 0.999857 0.000000 Mg\n0.264093 0.132047 0.164806 Mg\n0.867954 0.132047 0.164806 Mg\n0.867954 0.735907 0.164806 Mg\n0.666667 0.333333 0.166135 Mg\n0.667293 0.132961 0.166507 Mg\n0.465668 0.132961 0.166507 Mg\n0.867039 0.332707 0.166507 Mg\n0.465668 0.332707 0.166507 Mg\n0.867039 0.534332 0.166507 Mg\n0.667293 0.534332 0.166507 Mg\n0.466662 0.533338 0.167153 Mg\n0.066675 0.533338 0.167153 Mg\n0.466662 0.933325 0.167153 Mg\n0.267092 0.534183 0.167291 Mg\n0.267092 0.732908 0.167291 Mg\n0.465816 0.732908 0.167291 Mg\n0.067880 0.335396 0.167548 Mg\n0.267516 0.335396 0.167548 Mg\n0.664604 0.732484 0.167548 Mg\n0.067880 0.732484 0.167548 Mg\n0.664604 0.932119 0.167548 Mg\n0.267516 0.932119 0.167548 Mg\n0.067682 0.135363 0.169068 Mg\n0.067682 0.932318 0.169068 Mg\n0.864637 0.932319 0.169068 Mg\n0.800147 0.199854 0.332872 Mg\n0.399707 0.199854 0.332872 Mg\n0.800147 0.600294 0.332872 Mg\n0.599982 0.199966 0.332796 Mg\n0.599982 0.400017 0.332796 Mg\n0.800034 0.400018 0.332796 Mg\n0.200460 0.000015 0.333397 Mg\n0.799555 0.000015 0.333397 Mg\n0.200460 0.200445 0.333397 Mg\n0.999985 0.200445 0.333397 Mg\n0.999985 0.799540 0.333397 Mg\n0.799555 0.799540 0.333397 Mg\n0.599796 0.000173 0.333674 Mg\n0.400378 0.000173 0.333674 Mg\n0.999827 0.400204 0.333674 Mg\n0.400378 0.400205 0.333674 Mg\n0.999827 0.599622 0.333674 Mg\n0.599796 0.599623 0.333674 Mg\n0.400073 0.599926 0.333674 Mg\n0.199852 0.599927 0.333674 Mg\n0.400073 0.800148 0.333674 Mg\n0.200199 0.400398 0.334062 Mg\n0.200199 0.799801 0.334062 Mg\n0.599602 0.799801 0.334062 Mg\n0.000000 0.000000 0.334620 Mg\n0.266977 0.133489 0.500000 Mg\n0.866511 0.133489 0.500000 Mg\n0.066779 0.133559 0.500000 Mg\n0.667067 0.134069 0.500000 Mg\n0.467002 0.134070 0.500000 Mg\n0.865930 0.332932 0.500000 Mg\n0.467002 0.332932 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066731 0.333476 0.500000 Mg\n0.266746 0.333477 0.500000 Mg\n0.667067 0.532998 0.500000 Mg\n0.865930 0.532998 0.500000 Mg\n0.466958 0.533043 0.500000 Mg\n0.066085 0.533043 0.500000 Mg\n0.266731 0.533463 0.500000 Mg\n0.866511 0.733023 0.500000 Mg\n0.666524 0.733253 0.500000 Mg\n0.066731 0.733254 0.500000 Mg\n0.266731 0.733269 0.500000 Mg\n0.466537 0.733269 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.866441 0.933221 0.500000 Mg\n0.266746 0.933269 0.500000 Mg\n0.666524 0.933269 0.500000 Mg\n0.466958 0.933915 0.500000 Mg\n0.000000 0.000000 0.665380 Mg\n0.200199 0.400398 0.665938 Mg\n0.200199 0.799801 0.665938 Mg\n0.599602 0.799801 0.665938 Mg\n0.400073 0.599926 0.666327 Mg\n0.199852 0.599927 0.666327 Mg\n0.400073 0.800148 0.666327 Mg\n0.599796 0.000173 0.666325 Mg\n0.400378 0.000173 0.666325 Mg\n0.999827 0.400204 0.666325 Mg\n0.400378 0.400205 0.666325 Mg\n0.999827 0.599622 0.666325 Mg\n0.599796 0.599623 0.666325 Mg\n0.200460 0.000015 0.666604 Mg\n0.799555 0.000015 0.666604 Mg\n0.200460 0.200445 0.666604 Mg\n0.999985 0.200445 0.666604 Mg\n0.999985 0.799540 0.666604 Mg\n0.799555 0.799540 0.666604 Mg\n0.599982 0.199966 0.667204 Mg\n0.599982 0.400017 0.667204 Mg\n0.800034 0.400018 0.667204 Mg\n0.800147 0.199854 0.667128 Mg\n0.399707 0.199854 0.667128 Mg\n0.800147 0.600294 0.667128 Mg\n0.067682 0.135363 0.830932 Mg\n0.067682 0.932318 0.830932 Mg\n0.864637 0.932319 0.830932 Mg\n0.067880 0.335396 0.832452 Mg\n0.267516 0.335396 0.832452 Mg\n0.664604 0.732484 0.832452 Mg\n0.067880 0.732484 0.832452 Mg\n0.664604 0.932119 0.832452 Mg\n0.267516 0.932119 0.832452 Mg\n0.267092 0.534183 0.832710 Mg\n0.267092 0.732908 0.832710 Mg\n0.465816 0.732908 0.832710 Mg\n0.466662 0.533338 0.832847 Mg\n0.066675 0.533338 0.832847 Mg\n0.466662 0.933325 0.832847 Mg\n0.667293 0.132961 0.833493 Mg\n0.465668 0.132961 0.833493 Mg\n0.867039 0.332707 0.833493 Mg\n0.465668 0.332707 0.833493 Mg\n0.867039 0.534332 0.833493 Mg\n0.667293 0.534332 0.833493 Mg\n0.666667 0.333333 0.833865 Mg\n0.264093 0.132047 0.835195 Mg\n0.867954 0.132047 0.835195 Mg\n0.867954 0.735907 0.835195 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Er",
"Mg"
],
"chemical_system": "Er-Mg",
"density": 1.826888599655612,
"density_atomic": 0.04355756072696903,
"volume": 3443.719012188078,
"volume_molar": 13.82570708618984,
"formula_full": "Er1 Mg149",
"formula_reduced": "ErMg149",
"formula_anonymous": "AB149",
"energy": -246.87367554,
"energy_per_atom": -1.6458245035999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87367554,
"band_gap": 0.2803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.398000Z",
"spacegroup": 187
},
{
"id": "mp-30792",
"created_at": "2022-09-04T14:43:58.761106Z",
"structure_string": "Na16 Pb16\n1.0\n-5.336804 5.336804 9.029306\n5.336804 -5.336804 9.029306\n5.336804 5.336804 -9.029306\nNa Pb\n16 16\ndirect\n0.243602 0.375000 0.368602 Na\n0.125000 0.256398 0.631398 Na\n0.625000 0.493602 0.368602 Na\n0.006398 0.875000 0.631398 Na\n0.506398 0.875000 0.131398 Na\n0.625000 0.993602 0.868602 Na\n0.125000 0.756398 0.131398 Na\n0.743602 0.375000 0.868602 Na\n0.875228 0.875228 0.250457 Na\n0.625228 0.874772 0.500000 Na\n0.374772 0.125228 0.500000 Na\n0.624772 0.624772 0.749543 Na\n0.874772 0.374772 0.249543 Na\n0.124772 0.375228 0.000000 Na\n0.375228 0.124772 0.000000 Na\n0.125228 0.625228 0.750457 Na\n0.932147 0.133991 0.938444 Pb\n0.883991 0.445547 0.701844 Pb\n0.743704 0.182147 0.298156 Pb\n0.317853 0.756296 0.701844 Pb\n0.054453 0.616009 0.298156 Pb\n0.506296 0.304453 0.938444 Pb\n0.366009 0.567853 0.061556 Pb\n0.195547 0.993704 0.061556 Pb\n0.817853 0.116009 0.561556 Pb\n0.866009 0.804453 0.798156 Pb\n0.006296 0.067853 0.201844 Pb\n0.432147 0.493704 0.798156 Pb\n0.695547 0.633991 0.201843 Pb\n0.243704 0.945547 0.561556 Pb\n0.383991 0.682147 0.438444 Pb\n0.554453 0.256296 0.438444 Pb\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Na",
"Pb"
],
"chemical_system": "Na-Pb",
"density": 5.945360983636159,
"density_atomic": 0.03110807299284508,
"volume": 1028.671882291136,
"volume_molar": 19.358771471910536,
"formula_full": "Na16 Pb16",
"formula_reduced": "NaPb",
"formula_anonymous": "AB",
"energy": -86.22542947,
"energy_per_atom": -2.6945446709375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.22542947,
"band_gap": 0.2400999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.982000Z",
"spacegroup": 142
}
]
}