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{
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{
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{
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{
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"structure_string": "Ti3 Nb1 V2 P6 O24\n1.0\n7.422101 -4.383791 0.000000\n7.422101 4.383791 0.000000\n4.832857 0.000000 7.137835\nTi Nb V P O\n3 1 2 6 24\ndirect\n0.355918 0.355918 0.355918 Ti\n0.143585 0.143585 0.143585 Ti\n0.645049 0.645049 0.645049 Ti\n0.858000 0.858000 0.858000 Nb\n0.999192 0.999192 0.999192 V\n0.500023 0.500023 0.500023 V\n0.749941 0.045975 0.451627 P\n0.045975 0.451627 0.749941 P\n0.451627 0.749941 0.045975 P\n0.536370 0.257469 0.956032 P\n0.956032 0.536370 0.257469 P\n0.257469 0.956032 0.536370 P\n0.886620 0.500831 0.684162 O\n0.500831 0.684162 0.886620 O\n0.684162 0.886620 0.500831 O\n0.908786 0.058958 0.258553 O\n0.820259 0.008081 0.605095 O\n0.591115 0.239608 0.438245 O\n0.058958 0.258553 0.908786 O\n0.239608 0.438245 0.591115 O\n0.383297 0.186707 0.997764 O\n0.438245 0.591115 0.239608 O\n0.732383 0.098365 0.941718 O\n0.997764 0.383297 0.186707 O\n0.008081 0.605095 0.820259 O\n0.258553 0.908786 0.058958 O\n0.553819 0.414705 0.761930 O\n0.605095 0.820259 0.008081 O\n0.761930 0.553819 0.414705 O\n0.941718 0.732383 0.098365 O\n0.414705 0.761930 0.553819 O\n0.186707 0.997764 0.383297 O\n0.098365 0.941718 0.732383 O\n0.324695 0.111773 0.493337 O\n0.493337 0.324695 0.111773 O\n0.111773 0.493337 0.324695 O\n",
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{
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{
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"formula_anonymous": "AB2C2",
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"energy_uncorrected": -47.91697623,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.743000Z",
"spacegroup": 71
},
{
"id": "mp-1096497",
"created_at": "2022-09-04T14:42:53.061156Z",
"structure_string": "V2 Fe1 Tc1\n1.0\n-4.778575 5.309218 7.366848\n4.778575 -5.309218 7.366848\n4.778575 5.309218 -7.366848\nV Fe Tc\n2 1 1\ndirect\n0.000000 0.274909 0.274909 V\n0.000000 0.725091 0.725091 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Fe",
"Tc"
],
"chemical_system": "Fe-Tc-V",
"density": 0.5680109581830659,
"density_atomic": 0.005350437878657007,
"volume": 747.602362781572,
"volume_molar": 112.55416652948028,
"formula_full": "V2 Fe1 Tc1",
"formula_reduced": "V2FeTc",
"formula_anonymous": "ABC2",
"energy": -22.61743415,
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"energy_above_hull": null,
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"energy_uncorrected": -22.61743415,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:59.893000Z",
"spacegroup": 71
},
{
"id": "mp-1219655",
"created_at": "2022-09-04T14:42:53.081173Z",
"structure_string": "Rb3 H1 Se2 O8\n1.0\n3.119381 5.246949 0.000000\n-3.119381 5.246949 0.000000\n0.000000 3.030730 7.790633\nRb H Se O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.799870 0.799870 0.607976 Rb\n0.200130 0.200130 0.392024 Rb\n0.500000 0.500000 0.000000 H\n0.577169 0.577169 0.235033 Se\n0.422831 0.422831 0.764967 Se\n0.275842 0.275842 0.732857 O\n0.291787 0.735607 0.691264 O\n0.735607 0.291787 0.691264 O\n0.724158 0.724158 0.267143 O\n0.708213 0.264393 0.308736 O\n0.264393 0.708213 0.308736 O\n0.612364 0.612364 0.014942 O\n0.387636 0.387636 0.985058 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se",
"density": 3.5377896726236435,
"density_atomic": 0.05489717905782234,
"volume": 255.0222113463065,
"volume_molar": 10.969854668956621,
"formula_full": "Rb3 H1 Se2 O8",
"formula_reduced": "Rb3H(SeO4)2",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:35:58.154000Z",
"spacegroup": 12
}
]
}