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{
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"structure_string": "Tl1 Zn1 F3\n1.0\n4.199985 0.000000 0.000000\n0.000000 4.199985 0.000000\n0.000000 0.000000 4.199985\nTl Zn F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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"structure_string": "Yb1 Cd1 O3\n1.0\n4.107449 0.000000 0.000000\n0.000000 4.107449 0.000000\n0.000000 0.000000 4.107449\nYb Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.499999 0.499999 0.499999 Cd\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
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{
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"structure_string": "Tb4 Mg4 Se12\n1.0\n7.669098 0.000000 -3.604290\n0.000000 11.951104 0.000000\n-2.429867 0.000000 7.175249\nTb Mg Se\n4 4 12\ndirect\n0.963407 0.000000 0.189406 Tb\n0.036593 0.000000 0.810594 Tb\n0.463407 0.500000 0.189406 Tb\n0.536593 0.500000 0.810594 Tb\n0.000000 0.327865 0.000000 Mg\n0.000000 0.672135 0.000000 Mg\n0.500000 0.827865 0.000000 Mg\n0.500000 0.172135 0.000000 Mg\n0.258291 0.154414 0.234293 Se\n0.741709 0.845587 0.765707 Se\n0.741709 0.154414 0.765707 Se\n0.258291 0.845587 0.234293 Se\n0.758291 0.654413 0.234293 Se\n0.241709 0.345587 0.765707 Se\n0.241709 0.654413 0.765707 Se\n0.758291 0.345587 0.234293 Se\n0.293671 0.000000 0.698128 Se\n0.706329 0.000000 0.301872 Se\n0.793671 0.500000 0.698128 Se\n0.206329 0.500000 0.301872 Se\n",
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{
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{
"id": "mp-18634",
"created_at": "2022-09-04T14:44:04.232704Z",
"structure_string": "Cd6 S6 O18\n1.0\n4.834238 -6.790891 0.000000\n4.834238 6.790891 0.000000\n-4.705258 0.000000 6.880887\nCd S O\n6 6 18\ndirect\n0.184353 0.358845 0.673325 Cd\n0.358845 0.673325 0.184353 Cd\n0.673325 0.184353 0.358845 Cd\n0.815647 0.641155 0.326675 Cd\n0.641155 0.326675 0.815647 Cd\n0.326675 0.815647 0.641155 Cd\n0.211494 0.021385 0.356385 S\n0.021385 0.356385 0.211494 S\n0.356385 0.211494 0.021385 S\n0.788506 0.978615 0.643615 S\n0.978615 0.643615 0.788506 S\n0.643615 0.788506 0.978615 S\n0.869673 0.125242 0.576593 O\n0.125242 0.576593 0.869673 O\n0.576593 0.869673 0.125242 O\n0.130327 0.874758 0.423407 O\n0.874758 0.423407 0.130327 O\n0.423407 0.130327 0.874758 O\n0.310912 0.363031 0.977022 O\n0.363031 0.977022 0.310912 O\n0.977022 0.310912 0.363031 O\n0.689088 0.636969 0.022978 O\n0.636969 0.022978 0.689088 O\n0.022978 0.689088 0.636969 O\n0.453894 0.659157 0.777069 O\n0.777069 0.453894 0.659157 O\n0.659157 0.777069 0.453894 O\n0.546106 0.340843 0.222931 O\n0.222931 0.546106 0.340843 O\n0.340843 0.222931 0.546106 O\n",
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{
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"id": "mp-4321",
"created_at": "2022-09-04T14:39:05.547540Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.476381 4.759637 0.000000\n-4.476381 4.759637 0.000000\n0.000000 1.135909 4.930810\nMg Si O\n4 4 12\ndirect\n0.096968 0.903032 0.750000 Mg\n0.903032 0.096968 0.250000 Mg\n0.729564 0.270436 0.750000 Mg\n0.270436 0.729564 0.250000 Mg\n0.207256 0.387694 0.782787 Si\n0.612306 0.792744 0.717213 Si\n0.792744 0.612306 0.217213 Si\n0.387694 0.207256 0.282787 Si\n0.408273 0.294895 0.573736 O\n0.705105 0.591727 0.926264 O\n0.591727 0.705105 0.426264 O\n0.294895 0.408273 0.073736 O\n0.612989 0.145691 0.131929 O\n0.854309 0.387011 0.368071 O\n0.387011 0.854309 0.868071 O\n0.145691 0.612989 0.631929 O\n0.029173 0.213020 0.858335 O\n0.786980 0.970827 0.641665 O\n0.970827 0.786980 0.141665 O\n0.213020 0.029173 0.358335 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.173545868268387,
"density_atomic": 0.09518770505860312,
"volume": 210.111169165039,
"volume_molar": 6.326595179800184,
"formula_full": "Mg4 Si4 O12",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -151.83405215,
"energy_per_atom": -7.591702607499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.59005215,
"band_gap": 4.5306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.601000Z",
"spacegroup": 15
}
]
}