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{
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{
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"structure_string": "Pd14 Se8\n1.0\n5.435028 0.000000 0.000000\n0.000000 7.024266 0.000000\n0.000000 0.000000 10.321027\nPd Se\n14 8\ndirect\n0.349165 0.188875 0.583814 Pd\n0.349165 0.811125 0.416186 Pd\n0.650835 0.311125 0.083814 Pd\n0.650835 0.688875 0.916186 Pd\n0.003555 0.084185 0.774450 Pd\n0.003555 0.915815 0.225550 Pd\n0.996445 0.415815 0.274450 Pd\n0.996445 0.584185 0.725550 Pd\n0.338102 0.371961 0.868769 Pd\n0.338102 0.628039 0.131231 Pd\n0.661898 0.128039 0.368769 Pd\n0.661898 0.871961 0.631231 Pd\n0.675939 0.500000 0.500000 Pd\n0.324061 0.000000 0.000000 Pd\n0.682685 0.324137 0.720672 Se\n0.682685 0.675863 0.279328 Se\n0.317315 0.175863 0.220672 Se\n0.317315 0.824137 0.779328 Se\n0.170313 0.500000 0.500000 Se\n0.829687 0.000000 0.000000 Se\n0.999235 0.000000 0.500000 Se\n0.000765 0.500000 0.000000 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Pd-Se",
"density": 8.940849132610548,
"density_atomic": 0.05583378005809197,
"volume": 394.02669812271733,
"volume_molar": 10.785837451331963,
"formula_full": "Pd14 Se8",
"formula_reduced": "Pd7Se4",
"formula_anonymous": "A4B7",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:28.239000Z",
"spacegroup": 18
},
{
"id": "mp-25214",
"created_at": "2022-09-04T14:39:10.775031Z",
"structure_string": "Nb2 O4\n1.0\n1.499130 -2.596569 0.000000\n1.499130 2.596569 0.000000\n0.000000 0.000000 10.197940\nNb O\n2 4\ndirect\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.866740 O\n0.666667 0.333333 0.633260 O\n0.333333 0.666667 0.366740 O\n0.333333 0.666667 0.133260 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Nb-O",
"density": 5.224899383306691,
"density_atomic": 0.0755735179773579,
"volume": 79.39289000410993,
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"formula_full": "Nb2 O4",
"formula_reduced": "NbO2",
"formula_anonymous": "AB2",
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"formation_energy": null,
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"energy_uncorrected": -52.93199649,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.370000Z",
"spacegroup": 194
},
{
"id": "mp-28189",
"created_at": "2022-09-04T14:39:10.777034Z",
"structure_string": "Fe2 Se2 Cl14\n1.0\n6.611850 0.000000 0.000000\n0.912014 8.481526 0.000000\n2.507310 0.536727 10.038708\nFe Se Cl\n2 2 14\ndirect\n0.493798 0.125978 0.126293 Fe\n0.752232 0.566067 0.549261 Fe\n0.959603 0.505009 0.083715 Se\n0.183704 0.948171 0.542256 Se\n0.939364 0.046679 0.442392 Cl\n0.991691 0.934482 0.746175 Cl\n0.319690 0.165991 0.560782 Cl\n0.702857 0.365820 0.692181 Cl\n0.822871 0.190622 0.077798 Cl\n0.277583 0.332267 0.205376 Cl\n0.470941 0.928334 0.282710 Cl\n0.424637 0.039573 0.952387 Cl\n0.078162 0.722890 0.121999 Cl\n0.171323 0.466131 0.889331 Cl\n0.688522 0.614373 0.013360 Cl\n0.080385 0.629230 0.514699 Cl\n0.533029 0.768094 0.635741 Cl\n0.693209 0.500088 0.358841 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Se",
"Cl"
],
"chemical_system": "Cl-Fe-Se",
"density": 2.2593100799389814,
"density_atomic": 0.03197405318851095,
"volume": 562.9564664159574,
"volume_molar": 18.834461569495044,
"formula_full": "Fe2 Se2 Cl14",
"formula_reduced": "FeSeCl7",
"formula_anonymous": "ABC7",
"energy": -67.94563733,
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"updated_at": "2021-11-28T01:34:40.493000Z",
"spacegroup": 1
},
{
"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,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
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"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
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"updated_at": "2021-11-28T01:34:38.519000Z",
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]
}