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{
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{
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"formula_full": "Hf2 U6 Sb10",
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{
"id": "mp-1227823",
"created_at": "2022-09-04T14:41:21.118493Z",
"structure_string": "Ca2 Eu2 In3 Ge4\n1.0\n2.352909 8.352196 0.000000\n-2.352909 8.352196 0.000000\n0.000000 2.175563 7.090807\nCa Eu In Ge\n2 2 3 4\ndirect\n0.576245 0.576245 0.633422 Ca\n0.423755 0.423755 0.366578 Ca\n0.353146 0.353146 0.923401 Eu\n0.646854 0.646854 0.076599 Eu\n0.000000 0.000000 0.000000 In\n0.213427 0.213427 0.375255 In\n0.786573 0.786573 0.624745 In\n0.053882 0.053882 0.341585 Ge\n0.946118 0.946118 0.658415 Ge\n0.190190 0.190190 0.771177 Ge\n0.809810 0.809810 0.228823 Ge\n",
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{
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{
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"created_at": "2022-09-04T14:44:14.075542Z",
"structure_string": "Na3 Cu1\n1.0\n-2.430455 2.430455 4.289179\n2.430455 -2.430455 4.289179\n2.430455 2.430455 -4.289179\nNa Cu\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-2750",
"created_at": "2022-09-04T14:46:08.899185Z",
"structure_string": "Cr8 Te12\n1.0\n3.448630 -5.973203 0.000000\n3.448630 5.973203 0.000000\n0.000000 0.000000 12.300058\nCr Te\n8 12\ndirect\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.992760 Cr\n0.333333 0.666667 0.507240 Cr\n0.666667 0.333333 0.007240 Cr\n0.666667 0.333333 0.492760 Cr\n0.329407 0.995083 0.377646 Te\n0.004917 0.334324 0.377646 Te\n0.665676 0.670593 0.377646 Te\n0.004917 0.670593 0.122354 Te\n0.665676 0.995083 0.122354 Te\n0.329407 0.334324 0.122354 Te\n0.670593 0.004917 0.622354 Te\n0.995083 0.665676 0.622354 Te\n0.334324 0.329407 0.622354 Te\n0.995083 0.329407 0.877646 Te\n0.334324 0.004917 0.877646 Te\n0.670593 0.665676 0.877646 Te\n",
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{
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"id": "mp-560847",
"created_at": "2022-09-04T14:40:36.861742Z",
"structure_string": "Nb4 Tl2 P2 S20\n1.0\n7.743670 0.000000 0.000000\n0.000000 7.258423 0.000000\n0.000000 3.811780 12.622869\nNb Tl P S\n4 2 2 20\ndirect\n0.444131 0.316484 0.841053 Nb\n0.555869 0.316484 0.341053 Nb\n0.437898 0.323051 0.129801 Nb\n0.562102 0.323051 0.629801 Nb\n0.992781 0.738045 0.392241 Tl\n0.007219 0.738045 0.892241 Tl\n0.106920 0.172155 0.008723 P\n0.893080 0.172155 0.508723 P\n0.893067 0.363242 0.599016 S\n0.638847 0.067505 0.527043 S\n0.341035 0.384557 0.476175 S\n0.391356 0.055085 0.751261 S\n0.623670 0.575542 0.174682 S\n0.639078 0.068740 0.802653 S\n0.360922 0.068740 0.302653 S\n0.106038 0.315764 0.848736 S\n0.076584 0.973922 0.553758 S\n0.361153 0.067505 0.027043 S\n0.376330 0.575542 0.674682 S\n0.452342 0.570100 0.945707 S\n0.106933 0.363242 0.099016 S\n0.627261 0.576059 0.718472 S\n0.372739 0.576059 0.218472 S\n0.658965 0.384557 0.976175 S\n0.608644 0.055085 0.251261 S\n0.893962 0.315764 0.348736 S\n0.547658 0.570100 0.445707 S\n0.923416 0.973922 0.053758 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"P",
"S"
],
"chemical_system": "Nb-P-S-Tl",
"density": 3.4724047429654594,
"density_atomic": 0.039464885319657264,
"volume": 709.4914826992627,
"volume_molar": 15.259491345843088,
"formula_full": "Nb4 Tl2 P2 S20",
"formula_reduced": "Nb2TlPS10",
"formula_anonymous": "ABC2D10",
"energy": -165.39794072,
"energy_per_atom": -5.907069311428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.33794072,
"band_gap": 1.3449000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.920000Z",
"spacegroup": 7
}
]
}