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{
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{
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"structure_string": "Te8 Ru4\n1.0\n6.466162 0.000000 0.000000\n0.000000 6.466162 0.000000\n0.000000 0.000000 6.466162\nTe Ru\n8 4\ndirect\n0.372489 0.372489 0.372489 Te\n0.127511 0.627511 0.872489 Te\n0.872489 0.127511 0.627511 Te\n0.627511 0.872489 0.127511 Te\n0.627511 0.627511 0.627511 Te\n0.872489 0.372489 0.127511 Te\n0.127511 0.872489 0.372489 Te\n0.372489 0.127511 0.872489 Te\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
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{
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"created_at": "2022-09-04T14:39:06.475825Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n3.699542 7.872696 0.000000\n-3.699542 7.872696 0.000000\n0.000000 5.451708 7.936215\nLi Mn P O\n2 2 8 24\ndirect\n0.705520 0.294480 0.750000 Li\n0.294480 0.705520 0.250000 Li\n0.155348 0.844652 0.750000 Mn\n0.844652 0.155348 0.250000 Mn\n0.036336 0.694928 0.163902 P\n0.441938 0.291299 0.138554 P\n0.708701 0.558062 0.361446 P\n0.305072 0.963664 0.336098 P\n0.694928 0.036336 0.663902 P\n0.291299 0.441938 0.638554 P\n0.558062 0.708701 0.861446 P\n0.963664 0.305072 0.836098 P\n0.601138 0.185988 0.226430 O\n0.234645 0.479275 0.218479 O\n0.040834 0.738359 0.988010 O\n0.853254 0.652742 0.294876 O\n0.978472 0.148870 0.797384 O\n0.347258 0.146746 0.205124 O\n0.261641 0.959166 0.511990 O\n0.641270 0.505890 0.547487 O\n0.494110 0.358730 0.952513 O\n0.520725 0.765355 0.281521 O\n0.814012 0.398862 0.273570 O\n0.851130 0.021528 0.702616 O\n0.148870 0.978472 0.297384 O\n0.185988 0.601138 0.726430 O\n0.479275 0.234645 0.718479 O\n0.505890 0.641270 0.047487 O\n0.358730 0.494110 0.452513 O\n0.738359 0.040834 0.488010 O\n0.652742 0.853254 0.794876 O\n0.021528 0.851130 0.202616 O\n0.146746 0.347258 0.705124 O\n0.959166 0.261641 0.011990 O\n0.765355 0.520725 0.781521 O\n0.398862 0.814012 0.773570 O\n",
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{
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{
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{
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"structure_string": "Lu6 Ge6 Ir4\n1.0\n2.142163 -5.139736 0.000000\n2.142163 5.139736 0.000000\n0.000000 0.000000 14.111600\nLu Ge Ir\n6 6 4\ndirect\n0.415723 0.584277 0.389709 Lu\n0.415723 0.584277 0.110291 Lu\n0.856860 0.143140 0.750000 Lu\n0.143140 0.856859 0.250000 Lu\n0.584277 0.415723 0.610291 Lu\n0.584277 0.415723 0.889709 Lu\n0.878333 0.121667 0.535148 Ge\n0.878333 0.121667 0.964852 Ge\n0.848098 0.151902 0.250000 Ge\n0.121667 0.878333 0.035148 Ge\n0.121667 0.878333 0.464852 Ge\n0.151902 0.848098 0.750000 Ge\n0.299754 0.700246 0.603214 Ir\n0.700246 0.299754 0.103214 Ir\n0.299754 0.700246 0.896786 Ir\n0.700246 0.299754 0.396786 Ir\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
},
{
"id": "mp-1215215",
"created_at": "2022-09-04T14:39:06.502108Z",
"structure_string": "Zr1 Se1 S1\n1.0\n-1.874490 -3.246704 0.000181\n-1.874483 3.246700 0.000000\n0.000289 0.000167 -6.282866\nZr Se S\n1 1 1\ndirect\n0.999999 0.999999 0.013137 Zr\n0.666619 0.333310 0.751218 Se\n0.333382 0.666691 0.235645 S\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Se",
"S"
],
"chemical_system": "S-Se-Zr",
"density": 4.391601687294865,
"density_atomic": 0.039229133689485704,
"volume": 76.47377644753007,
"volume_molar": 15.35119487385996,
"formula_full": "Zr1 Se1 S1",
"formula_reduced": "ZrSeS",
"formula_anonymous": "ABC",
"energy": -21.414199850000003,
"energy_per_atom": -7.138066616666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.43919985,
"band_gap": 0.5579999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.323000Z",
"spacegroup": 156
}
]
}