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{
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{
"id": "mp-553243",
"created_at": "2022-09-04T14:39:31.431991Z",
"structure_string": "Y1 Bi2 Br1 O4\n1.0\n3.919674 0.000000 0.000000\n0.000000 3.919674 0.000000\n0.000000 0.000000 9.341703\nY Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.731339 Bi\n0.500000 0.500000 0.268661 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.851265 O\n0.000000 0.500000 0.148735 O\n0.500000 0.000000 0.148735 O\n0.000000 0.500000 0.851265 O\n",
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{
"id": "mp-562541",
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"structure_string": "Cs8 Na12 Tl4 O16\n1.0\n10.337369 0.000000 0.000000\n0.000000 6.505986 0.000000\n0.000000 4.514508 11.973037\nCs Na Tl O\n8 12 4 16\ndirect\n0.728899 0.285015 0.608430 Cs\n0.228899 0.714985 0.891570 Cs\n0.271101 0.714985 0.391570 Cs\n0.001661 0.721518 0.134621 Cs\n0.771101 0.285015 0.108430 Cs\n0.998339 0.278482 0.865379 Cs\n0.498339 0.721518 0.634621 Cs\n0.501661 0.278482 0.365379 Cs\n0.744090 0.612050 0.801211 Na\n0.974021 0.912888 0.706030 Na\n0.525979 0.912888 0.206030 Na\n0.255910 0.387950 0.198789 Na\n0.991580 0.360169 0.431559 Na\n0.244090 0.387950 0.698789 Na\n0.508420 0.360169 0.931559 Na\n0.474021 0.087112 0.793970 Na\n0.491580 0.639831 0.068441 Na\n0.025979 0.087112 0.293970 Na\n0.008420 0.639831 0.568441 Na\n0.755910 0.612050 0.301211 Na\n0.280741 0.099326 0.063375 Tl\n0.219259 0.099326 0.563375 Tl\n0.719259 0.900674 0.936625 Tl\n0.780741 0.900674 0.436625 Tl\n0.309436 0.222727 0.881051 O\n0.190564 0.222727 0.381051 O\n0.809436 0.777273 0.618949 O\n0.097784 0.222670 0.108167 O\n0.322369 0.750880 0.156070 O\n0.902216 0.777330 0.891833 O\n0.597784 0.777330 0.391833 O\n0.177631 0.750880 0.656070 O\n0.677631 0.249120 0.843930 O\n0.058814 0.266904 0.623232 O\n0.441186 0.266904 0.123232 O\n0.822369 0.249120 0.343930 O\n0.690564 0.777273 0.118949 O\n0.941186 0.733096 0.376768 O\n0.402216 0.222670 0.608167 O\n0.558814 0.733096 0.876768 O\n",
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{
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"structure_string": "Ti3 Co3 Si3\n1.0\n3.012696 -5.218143 0.000000\n3.012696 5.218143 0.000000\n0.000000 0.000000 3.710751\nTi Co Si\n3 3 3\ndirect\n0.564329 0.564329 0.500000 Ti\n0.435671 0.000000 0.500000 Ti\n0.000000 0.435671 0.500000 Ti\n0.757133 0.000000 0.000000 Co\n0.000000 0.757133 0.000000 Co\n0.242867 0.242867 0.000000 Co\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
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{
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{
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{
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{
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"formula_full": "Cs4 Li2 Nb2 S8",
"formula_reduced": "Cs2LiNbS4",
"formula_anonymous": "ABC2D4",
"energy": -84.62345794,
"energy_per_atom": -5.28896612125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.59945794,
"band_gap": 2.4582,
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"is_magnetic": false,
"total_magnetization": 0.0031525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.631000Z",
"spacegroup": 2
},
{
"id": "mp-1186838",
"created_at": "2022-09-04T14:39:28.369585Z",
"structure_string": "Rb3 Er1\n1.0\n0.000000 5.104783 5.104783\n5.104783 0.000000 5.104783\n5.104784 5.104783 0.000000\nRb Er\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Er"
],
"chemical_system": "Er-Rb",
"density": 2.6442780831219705,
"density_atomic": 0.015034815296940734,
"volume": 266.0491612965751,
"volume_molar": 40.05463746019798,
"formula_full": "Rb3 Er1",
"formula_reduced": "Rb3Er",
"formula_anonymous": "AB3",
"energy": -4.97721498,
"energy_per_atom": -1.244303745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.97721498,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.1179364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.631000Z",
"spacegroup": 225
}
]
}