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{
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{
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{
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"structure_string": "Na8 Pd4 N16 O32\n1.0\n4.699232 0.000000 0.000000\n0.000000 11.393651 0.000000\n0.000000 0.000000 15.663853\nNa Pd N O\n8 4 16 32\ndirect\n0.764305 0.748262 0.834086 Na\n0.735695 0.748262 0.334086 Na\n0.235695 0.248262 0.165914 Na\n0.282705 0.399424 0.914406 Na\n0.782705 0.899424 0.585594 Na\n0.717295 0.899424 0.085594 Na\n0.264305 0.248262 0.665914 Na\n0.217295 0.399424 0.414406 Na\n0.000746 0.573152 0.124177 Pd\n0.499254 0.573152 0.624177 Pd\n0.999254 0.073152 0.875823 Pd\n0.500746 0.073152 0.375823 Pd\n0.089664 0.515240 0.245444 N\n0.418791 0.132324 0.497307 N\n0.081209 0.132324 0.997307 N\n0.777507 0.434036 0.603079 N\n0.581209 0.632324 0.502693 N\n0.589664 0.015240 0.254556 N\n0.227329 0.713681 0.646288 N\n0.918791 0.632324 0.002693 N\n0.277507 0.934036 0.896921 N\n0.727329 0.213681 0.853712 N\n0.272671 0.713681 0.146288 N\n0.222493 0.934036 0.396921 N\n0.772671 0.213681 0.353712 N\n0.722493 0.434036 0.103079 N\n0.410336 0.515240 0.745444 N\n0.910336 0.015240 0.754556 N\n0.995417 0.196047 0.311970 O\n0.995867 0.070393 0.690520 O\n0.221205 0.224878 0.007886 O\n0.009354 0.951792 0.442846 O\n0.254163 0.836611 0.360595 O\n0.500844 0.076122 0.561172 O\n0.754163 0.336611 0.139405 O\n0.004133 0.570393 0.309480 O\n0.723902 0.313268 0.384772 O\n0.740348 0.925671 0.244243 O\n0.490646 0.951792 0.942846 O\n0.745837 0.336611 0.639405 O\n0.509354 0.451792 0.057154 O\n0.990646 0.451792 0.557154 O\n0.276098 0.813268 0.615228 O\n0.776098 0.313268 0.884772 O\n0.504133 0.070393 0.190520 O\n0.259652 0.425671 0.755757 O\n0.778795 0.724878 0.992114 O\n0.721205 0.724878 0.492114 O\n0.240348 0.425671 0.255757 O\n0.245837 0.836611 0.860595 O\n0.278795 0.224878 0.507886 O\n0.495867 0.570393 0.809480 O\n0.223902 0.813268 0.115228 O\n0.004583 0.696047 0.688030 O\n0.759652 0.925671 0.744243 O\n0.495417 0.696047 0.188030 O\n0.499156 0.576122 0.438828 O\n0.999156 0.076122 0.061172 O\n0.504583 0.196047 0.811970 O\n0.000844 0.576122 0.938828 O\n",
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{
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{
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"energy_uncorrected": -41.7334724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.786000Z",
"spacegroup": 139
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}