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{
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{
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{
"id": "mp-570118",
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{
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"structure_string": "Cu2 Ag1 S2 O10\n1.0\n3.025473 4.487083 0.000000\n-3.025473 4.487083 0.000000\n0.000000 4.351951 7.075589\nCu Ag S O\n2 1 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ag\n0.080577 0.080577 0.707504 S\n0.919423 0.919423 0.292496 S\n0.175539 0.175539 0.808470 O\n0.824461 0.824461 0.191530 O\n0.197148 0.197148 0.502946 O\n0.802852 0.802852 0.497054 O\n0.758542 0.171691 0.760425 O\n0.171691 0.758542 0.760425 O\n0.241458 0.828309 0.239575 O\n0.828309 0.241458 0.239575 O\n0.666436 0.666436 0.958147 O\n0.333564 0.333564 0.041853 O\n",
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{
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{
"id": "mp-1191228",
"created_at": "2022-09-04T14:47:23.344736Z",
"structure_string": "Cs2 Gd4 Ag6 Se10\n1.0\n2.181365 -7.834970 0.000000\n2.181365 7.834970 0.000000\n0.000000 0.000000 17.748083\nCs Gd Ag Se\n2 4 6 10\ndirect\n0.561961 0.438039 0.250000 Cs\n0.438039 0.561961 0.750000 Cs\n0.692479 0.307521 0.905037 Gd\n0.307521 0.692479 0.094963 Gd\n0.692479 0.307521 0.594963 Gd\n0.307521 0.692479 0.405037 Gd\n0.843896 0.156104 0.250000 Ag\n0.156104 0.843896 0.750000 Ag\n0.916834 0.083166 0.959222 Ag\n0.083166 0.916834 0.040778 Ag\n0.916834 0.083166 0.540778 Ag\n0.083166 0.916834 0.459222 Ag\n0.931948 0.068052 0.383663 Se\n0.068052 0.931948 0.616337 Se\n0.931948 0.068052 0.116337 Se\n0.068052 0.931948 0.883663 Se\n0.247944 0.752056 0.250000 Se\n0.752056 0.247944 0.750000 Se\n0.680686 0.319314 0.430023 Se\n0.319314 0.680686 0.569977 Se\n0.680686 0.319314 0.069977 Se\n0.319314 0.680686 0.930023 Se\n",
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{
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"id": "mp-1399879",
"created_at": "2022-09-04T14:47:23.157757Z",
"structure_string": "Mg6 Si8\n1.0\n5.084905 0.000000 0.000000\n-1.992841 7.235290 0.000000\n-0.391695 -3.736856 6.818419\nMg Si\n6 8\ndirect\n0.758279 0.122286 0.393157 Mg\n0.394585 0.286956 0.518232 Mg\n0.606454 0.293410 0.914323 Mg\n0.656800 0.835906 0.834439 Mg\n0.990923 0.604536 0.384845 Mg\n0.131682 0.076263 0.167045 Mg\n0.149966 0.495818 0.836392 Si\n0.219698 0.909571 0.914907 Si\n0.016351 0.515017 0.098551 Si\n0.513295 0.469317 0.145884 Si\n0.977346 0.222016 0.726076 Si\n0.586443 0.698473 0.546439 Si\n0.157297 0.844811 0.571207 Si\n0.587361 0.879206 0.195143 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.452625549068926,
"density_atomic": 0.05580916999205808,
"volume": 250.85483267341672,
"volume_molar": 10.790593662039733,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -20.0944272,
"energy_per_atom": -1.4353162285714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.6624272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.654000Z",
"spacegroup": 1
}
]
}