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{
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{
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{
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{
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{
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{
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{
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},
{
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"created_at": "2022-09-04T14:44:24.794862Z",
"structure_string": "Nd4 Mg2 Se8\n1.0\n0.000000 6.003146 6.003146\n6.003146 0.000000 6.003146\n6.003146 6.003146 0.000000\nNd Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.125000 0.125000 Nd\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.877745 0.877745 0.877745 Se\n0.366765 0.877745 0.877745 Se\n0.877745 0.366765 0.877745 Se\n0.877745 0.877745 0.366765 Se\n0.372255 0.372255 0.883235 Se\n0.372255 0.883235 0.372255 Se\n0.883235 0.372255 0.372255 Se\n0.372255 0.372255 0.372255 Se\n",
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"elements": [
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],
"chemical_system": "Mg-Nd-Se",
"density": 4.82510526287892,
"density_atomic": 0.032356483966601464,
"volume": 432.67989236564995,
"volume_molar": 18.611851541768523,
"formula_full": "Nd4 Mg2 Se8",
"formula_reduced": "Nd2MgSe4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:44.172000Z",
"spacegroup": 227
},
{
"id": "mp-867754",
"created_at": "2022-09-04T14:44:24.675139Z",
"structure_string": "Ta16 Ni8 C4\n1.0\n0.000000 5.842491 5.842491\n5.842491 0.000000 5.842491\n5.842491 5.842491 0.000000\nTa Ni C\n16 8 4\ndirect\n0.625000 0.625000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.433601 0.066399 0.066399 Ta\n0.066399 0.433601 0.433601 Ta\n0.066399 0.433601 0.066399 Ta\n0.066399 0.066399 0.433601 Ta\n0.433601 0.066399 0.433601 Ta\n0.433601 0.433601 0.066399 Ta\n0.183601 0.816399 0.183601 Ta\n0.816399 0.183601 0.816399 Ta\n0.816399 0.183601 0.183601 Ta\n0.183601 0.183601 0.816399 Ta\n0.183601 0.816399 0.816399 Ta\n0.816399 0.816399 0.183601 Ta\n0.830905 0.830905 0.830905 Ni\n0.830905 0.830905 0.507285 Ni\n0.507285 0.830905 0.830905 Ni\n0.830905 0.507285 0.830905 Ni\n0.419095 0.419095 0.419095 Ni\n0.419095 0.419095 0.742715 Ni\n0.419095 0.742715 0.419095 Ni\n0.742715 0.419095 0.419095 Ni\n0.125000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n",
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"nelements": 3,
"elements": [
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"Ni",
"C"
],
"chemical_system": "C-Ni-Ta",
"density": 14.207909910403151,
"density_atomic": 0.07019947747427717,
"volume": 398.8633677545519,
"volume_molar": 8.578611945091275,
"formula_full": "Ta16 Ni8 C4",
"formula_reduced": "Ta4Ni2C",
"formula_anonymous": "AB2C4",
"energy": -284.87488288,
"energy_per_atom": -10.174102959999999,
"energy_above_hull": null,
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"energy_uncorrected": -284.87488288,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:34.626000Z",
"spacegroup": 227
}
]
}