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{
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{
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{
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{
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"structure_string": "Li2 Ga10 O16\n1.0\n5.841573 0.000000 0.000000\n0.000000 5.943090 0.000000\n0.000000 0.000000 8.297035\nLi Ga O\n2 10 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.756512 0.000000 0.884149 Ga\n0.000000 0.000000 0.500000 Ga\n0.269536 0.750000 0.750000 Ga\n0.730464 0.250000 0.250000 Ga\n0.243488 0.000000 0.115851 Ga\n0.756512 0.500000 0.615851 Ga\n0.730464 0.750000 0.250000 Ga\n0.269536 0.250000 0.750000 Ga\n0.000000 0.500000 0.000000 Ga\n0.243488 0.500000 0.384149 Ga\n0.982026 0.000000 0.257191 O\n0.240558 0.738019 0.988305 O\n0.490780 0.500000 0.744863 O\n0.759442 0.238019 0.488305 O\n0.509220 0.500000 0.255137 O\n0.240558 0.761981 0.511695 O\n0.017974 0.000000 0.742809 O\n0.759442 0.261981 0.011695 O\n0.240558 0.238019 0.511695 O\n0.982026 0.500000 0.242809 O\n0.759442 0.738019 0.011695 O\n0.490780 0.000000 0.755137 O\n0.240558 0.261981 0.988305 O\n0.509220 0.000000 0.244863 O\n0.759442 0.761981 0.488305 O\n0.017974 0.500000 0.757191 O\n",
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{
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"structure_string": "Ca2 Sb4 O8\n1.0\n0.000000 4.910238 4.910238\n4.910238 0.000000 4.910238\n4.910238 4.910238 0.000000\nCa Sb O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.865595 0.403215 0.865595 O\n0.865595 0.865595 0.865595 O\n0.403215 0.865595 0.865595 O\n0.384405 0.384405 0.846785 O\n0.846785 0.384405 0.384405 O\n0.384405 0.384405 0.384405 O\n0.865595 0.865595 0.403215 O\n0.384405 0.846785 0.384405 O\n",
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{
"id": "mp-758760",
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"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n4.947728 0.000000 -0.010077\n0.000000 8.068095 0.000000\n-1.898855 0.000000 7.301070\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.099628 0.370227 0.652056 Li\n0.400372 0.870227 0.847944 Li\n0.502845 0.496119 0.005423 Fe\n0.997155 0.996119 0.494577 Fe\n0.129981 0.347785 0.262064 P\n0.370019 0.847785 0.237936 P\n0.627079 0.155575 0.757692 P\n0.872921 0.655575 0.742308 P\n0.548611 0.518328 0.519306 H\n0.951389 0.018328 0.980694 H\n0.121781 0.547750 0.843222 O\n0.040014 0.176100 0.316276 O\n0.160172 0.830155 0.356695 O\n0.255810 0.437702 0.445675 O\n0.378219 0.047750 0.656778 O\n0.520694 0.324001 0.808979 O\n0.244190 0.937702 0.054325 O\n0.339828 0.330155 0.143305 O\n0.651926 0.675892 0.852112 O\n0.747998 0.054937 0.940432 O\n0.459986 0.676100 0.183724 O\n0.621566 0.950684 0.342077 O\n0.752002 0.554937 0.559568 O\n0.848074 0.175892 0.647888 O\n0.979306 0.824001 0.691021 O\n0.878434 0.450684 0.157923 O\n",
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{
"id": "mp-1044619",
"created_at": "2022-09-04T14:39:08.762873Z",
"structure_string": "Mg6 Sn12 O24\n1.0\n3.312044 5.724432 0.000000\n-3.312044 5.724432 0.000000\n0.000000 0.182606 15.989577\nMg Sn O\n6 12 24\ndirect\n0.832792 0.832792 0.047773 Mg\n0.506142 0.506142 0.383244 Mg\n0.500009 0.500009 0.999707 Mg\n0.171838 0.171838 0.716932 Mg\n0.828768 0.828768 0.281348 Mg\n0.493966 0.493966 0.619866 Mg\n0.336651 0.825366 0.163980 Sn\n0.337108 0.337108 0.164006 Sn\n0.000976 0.501532 0.499398 Sn\n0.825366 0.336651 0.163980 Sn\n0.163984 0.163984 0.330524 Sn\n0.001948 0.001948 0.499459 Sn\n0.666733 0.170594 0.834525 Sn\n0.501532 0.000976 0.499398 Sn\n0.170594 0.666733 0.834525 Sn\n0.837068 0.837068 0.665542 Sn\n0.665507 0.665507 0.834309 Sn\n0.166428 0.166428 0.948540 Sn\n0.652299 0.652299 0.081612 O\n0.496111 0.496111 0.247025 O\n0.197521 0.648281 0.082481 O\n0.648281 0.197521 0.082481 O\n0.001699 0.503084 0.229633 O\n0.329699 0.329699 0.429070 O\n0.503084 0.001699 0.229633 O\n0.168319 0.168319 0.104426 O\n0.837761 0.360666 0.426031 O\n0.178506 0.178506 0.578296 O\n0.995488 0.995488 0.231126 O\n0.360666 0.837761 0.426031 O\n0.631685 0.161754 0.579370 O\n0.008266 0.008266 0.770738 O\n0.161754 0.631685 0.579370 O\n0.815762 0.815762 0.418632 O\n0.833140 0.833140 0.909871 O\n0.490158 0.004087 0.773195 O\n0.674221 0.674221 0.573190 O\n0.004087 0.490158 0.773195 O\n0.365072 0.773435 0.910782 O\n0.502631 0.502631 0.754540 O\n0.773435 0.365072 0.910782 O\n0.361958 0.361958 0.911443 O\n",
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{
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{
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"formula_full": "Li4 Mg2",
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"formula_anonymous": "AB2",
"energy": -10.99260854,
"energy_per_atom": -1.8321014233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.99260854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.921000Z",
"spacegroup": 63
},
{
"id": "mp-1220678",
"created_at": "2022-09-04T14:39:09.474184Z",
"structure_string": "Nb2 Pd1\n1.0\n0.000000 2.148206 6.530934\n1.833177 0.000000 6.530934\n1.833177 2.148206 0.000000\nNb Pd\n2 1\ndirect\n0.336788 0.336788 0.663212 Nb\n0.663212 0.663212 0.336788 Nb\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nb",
"Pd"
],
"chemical_system": "Nb-Pd",
"density": 9.433924184220336,
"density_atomic": 0.05832243384640675,
"volume": 51.43818256797303,
"volume_molar": 10.325599195430394,
"formula_full": "Nb2 Pd1",
"formula_reduced": "Nb2Pd",
"formula_anonymous": "AB2",
"energy": -26.07874005,
"energy_per_atom": -8.69291335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.07874005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.761000Z",
"spacegroup": 69
}
]
}