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{
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{
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{
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"structure_string": "Ce4 Si10 Ir6\n1.0\n-2.948220 5.006178 5.784936\n2.948220 -5.006178 5.784936\n2.948220 5.006178 -5.784936\nCe Si Ir\n4 10 6\ndirect\n0.861826 0.631575 0.230251 Ce\n0.138175 0.368425 0.769749 Ce\n0.401324 0.131575 0.269749 Ce\n0.598676 0.868425 0.730251 Ce\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.226566 0.976566 0.750000 Si\n0.773434 0.523434 0.750000 Si\n0.773434 0.023434 0.250000 Si\n0.226566 0.476566 0.250000 Si\n0.045906 0.892788 0.153118 Si\n0.954094 0.107212 0.846882 Si\n0.739670 0.392788 0.346882 Si\n0.260330 0.607212 0.653118 Si\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.247063 0.861041 0.386021 Ir\n0.752937 0.138959 0.613979 Ir\n0.475020 0.361041 0.113979 Ir\n0.524980 0.638959 0.886021 Ir\n",
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{
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{
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"id": "mp-1105698",
"created_at": "2022-09-04T14:43:17.428475Z",
"structure_string": "Ba4 Dy2 Ga2 Se10\n1.0\n7.404408 0.000000 0.000000\n-2.626056 8.384541 0.000000\n-2.163217 -3.015494 8.791928\nBa Dy Ga Se\n4 2 2 10\ndirect\n0.633581 0.978012 0.289351 Ba\n0.366419 0.021988 0.710649 Ba\n0.343504 0.510963 0.707319 Ba\n0.656496 0.489037 0.292681 Ba\n0.997844 0.729972 0.998323 Dy\n0.002156 0.270028 0.001677 Dy\n0.805366 0.871764 0.687642 Ga\n0.194634 0.128236 0.312358 Ga\n0.987553 0.682631 0.685234 Se\n0.012447 0.317369 0.314766 Se\n0.983530 0.153653 0.687682 Se\n0.016470 0.846347 0.312318 Se\n0.712935 0.908843 0.927496 Se\n0.287065 0.091157 0.072504 Se\n0.706482 0.411418 0.945065 Se\n0.293518 0.588582 0.054935 Se\n0.488362 0.741494 0.492477 Se\n0.511638 0.258506 0.507523 Se\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Ga",
"Se"
],
"chemical_system": "Ba-Dy-Ga-Se",
"density": 5.486259273954726,
"density_atomic": 0.03297757738583275,
"volume": 545.8254191750558,
"volume_molar": 18.261319470323272,
"formula_full": "Ba4 Dy2 Ga2 Se10",
"formula_reduced": "Ba2DyGaSe5",
"formula_anonymous": "ABC2D5",
"energy": -92.25015844,
"energy_per_atom": -5.125008802222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.53015844,
"band_gap": 1.6672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.220000Z",
"spacegroup": 2
},
{
"id": "mp-1105697",
"created_at": "2022-09-04T14:42:41.494393Z",
"structure_string": "Pb4 C4 O12\n1.0\n8.565431 0.000000 0.000000\n0.000000 5.260156 0.000000\n0.000000 0.008958 6.281325\nPb C O\n4 4 12\ndirect\n0.419920 0.247983 0.249419 Pb\n0.919920 0.752017 0.250581 Pb\n0.580080 0.752017 0.750581 Pb\n0.080080 0.247983 0.749419 Pb\n0.772424 0.258081 0.093567 C\n0.272424 0.741919 0.406433 C\n0.227576 0.741919 0.906433 C\n0.727576 0.258081 0.593567 C\n0.924670 0.256705 0.103753 O\n0.424670 0.743295 0.396247 O\n0.075330 0.743295 0.896247 O\n0.575330 0.256705 0.603753 O\n0.697767 0.473281 0.094136 O\n0.197767 0.526719 0.405864 O\n0.302233 0.526719 0.905864 O\n0.802233 0.473281 0.594136 O\n0.696254 0.044805 0.094444 O\n0.196254 0.955195 0.405556 O\n0.303746 0.955195 0.905556 O\n0.803746 0.044805 0.594444 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pb",
"C",
"O"
],
"chemical_system": "C-O-Pb",
"density": 6.271347965135263,
"density_atomic": 0.07066931568154275,
"volume": 283.00825906007117,
"volume_molar": 8.521577861511469,
"formula_full": "Pb4 C4 O12",
"formula_reduced": "PbCO3",
"formula_anonymous": "ABC3",
"energy": -147.28604692,
"energy_per_atom": -7.364302346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.04204692,
"band_gap": 3.3642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.778000Z",
"spacegroup": 14
}
]
}