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{
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{
"id": "mp-17513",
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"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n2.095457 -9.135054 0.000000\n2.095457 9.135054 0.000000\n0.000000 0.000000 26.942825\nBa Tb Cd S\n8 4 6 20\ndirect\n0.594767 0.405233 0.339326 Ba\n0.405233 0.594767 0.839326 Ba\n0.575618 0.424382 0.156201 Ba\n0.424382 0.575618 0.656201 Ba\n0.162614 0.837386 0.611224 Ba\n0.837386 0.162614 0.111224 Ba\n0.161887 0.838113 0.890109 Ba\n0.838113 0.161887 0.390109 Ba\n0.502821 0.497179 0.499905 Tb\n0.497179 0.502821 0.999905 Tb\n0.078766 0.921234 0.753302 Tb\n0.921234 0.078766 0.253302 Tb\n0.217316 0.782684 0.231738 Cd\n0.782684 0.217316 0.731738 Cd\n0.159001 0.840999 0.462004 Cd\n0.840999 0.159001 0.962004 Cd\n0.153704 0.846296 0.043972 Cd\n0.846296 0.153704 0.543972 Cd\n0.423660 0.576340 0.320519 S\n0.576340 0.423660 0.820519 S\n0.410598 0.589402 0.184323 S\n0.589402 0.410598 0.684323 S\n0.349854 0.650146 0.489201 S\n0.650146 0.349854 0.989201 S\n0.346964 0.653036 0.018794 S\n0.653036 0.346964 0.518794 S\n0.230047 0.769953 0.765999 S\n0.769953 0.230047 0.265999 S\n0.211085 0.788915 0.378000 S\n0.788915 0.211085 0.878000 S\n0.207430 0.792570 0.131146 S\n0.792570 0.207430 0.631146 S\n0.073334 0.926666 0.247171 S\n0.926666 0.073334 0.747171 S\n0.015792 0.984208 0.433337 S\n0.984208 0.015792 0.933337 S\n0.988723 0.011277 0.570648 S\n0.011277 0.988723 0.070648 S\n",
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{
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"structure_string": "Tm3 Mg3 In3\n1.0\n3.728057 -6.457184 0.000000\n3.728057 6.457184 0.000000\n0.000000 0.000000 4.664768\nTm Mg In\n3 3 3\ndirect\n0.000000 0.563898 0.000000 Tm\n0.436102 0.436102 0.000000 Tm\n0.563898 0.000000 0.000000 Tm\n0.758544 0.758544 0.500000 Mg\n0.241456 0.000000 0.500000 Mg\n0.000000 0.241456 0.500000 Mg\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.500000 In\n",
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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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"total_magnetization": 1.9999386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.765000Z",
"spacegroup": 9
},
{
"id": "mp-675680",
"created_at": "2022-09-04T14:43:52.510469Z",
"structure_string": "Sr4 Sb8 O24\n1.0\n3.706887 6.297457 0.000000\n-3.706887 6.297457 0.000000\n0.000000 4.160036 11.891605\nSr Sb O\n4 8 24\ndirect\n0.817354 0.600865 0.717626 Sr\n0.600865 0.817354 0.217626 Sr\n0.399135 0.182646 0.782374 Sr\n0.182646 0.399135 0.282374 Sr\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.242924 0.757076 0.750000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.757076 0.242924 0.250000 Sb\n0.792966 0.879375 0.529120 O\n0.111211 0.557021 0.834127 O\n0.479775 0.580845 0.837951 O\n0.399908 0.270606 0.555553 O\n0.419155 0.520225 0.662049 O\n0.270606 0.399908 0.055553 O\n0.713121 0.213081 0.962430 O\n0.557021 0.111211 0.334127 O\n0.786919 0.286879 0.537570 O\n0.111115 0.998637 0.832972 O\n0.998637 0.111115 0.332972 O\n0.120625 0.207034 0.970880 O\n0.001363 0.888885 0.667028 O\n0.879375 0.792966 0.029120 O\n0.888885 0.001363 0.167028 O\n0.213081 0.713121 0.462430 O\n0.286879 0.786919 0.037570 O\n0.442979 0.888789 0.665873 O\n0.729394 0.600092 0.944447 O\n0.580845 0.479775 0.337951 O\n0.600092 0.729394 0.444447 O\n0.520225 0.419155 0.162049 O\n0.207034 0.120625 0.470880 O\n0.888789 0.442979 0.165873 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr",
"density": 5.110114639765556,
"density_atomic": 0.0648421597970477,
"volume": 555.1943382619883,
"volume_molar": 9.287384594913187,
"formula_full": "Sr4 Sb8 O24",
"formula_reduced": "Sr(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -239.22502194,
"energy_per_atom": -6.645139498333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.73702194000003,
"band_gap": 1.3549000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.142000Z",
"spacegroup": 15
}
]
}