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{
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{
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"structure_string": "Ge6 Rh10\n1.0\n4.041345 0.000000 0.000000\n0.000000 5.499222 0.000000\n0.000000 0.000000 10.493677\nGe Rh\n6 10\ndirect\n0.500000 0.892008 0.348627 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.392008 0.151373 Ge\n0.500000 0.107992 0.651373 Ge\n0.500000 0.607992 0.848627 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.349806 0.717791 Rh\n0.000000 0.150194 0.217791 Rh\n0.000000 0.849806 0.782209 Rh\n0.500000 0.828810 0.106701 Rh\n0.500000 0.171190 0.893299 Rh\n0.500000 0.671190 0.606701 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.328810 0.393299 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.650194 0.282209 Rh\n",
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"structure_string": "K8 H4 I8 Cl4 O24\n1.0\n6.673715 0.000000 0.000000\n0.000000 8.773936 0.000000\n0.000000 0.000000 15.186648\nK H I Cl O\n8 4 8 4 24\ndirect\n0.019724 0.238545 0.015361 K\n0.980276 0.738545 0.984639 K\n0.019724 0.738545 0.484639 K\n0.980276 0.238545 0.515361 K\n0.441514 0.745275 0.763904 K\n0.558486 0.245275 0.236096 K\n0.441514 0.245275 0.736096 K\n0.558486 0.745275 0.263904 K\n0.286014 0.975521 0.107963 H\n0.713986 0.475521 0.892037 H\n0.286014 0.475521 0.392037 H\n0.713986 0.975521 0.607963 H\n0.064501 0.006511 0.282078 I\n0.935499 0.506511 0.717922 I\n0.064501 0.506511 0.217922 I\n0.935499 0.006511 0.782078 I\n0.495449 0.998486 0.965533 I\n0.504551 0.498486 0.034467 I\n0.495449 0.498486 0.534467 I\n0.504551 0.998486 0.465533 I\n0.223815 0.466626 0.875651 Cl\n0.776185 0.966626 0.124349 Cl\n0.223815 0.966626 0.624349 Cl\n0.776185 0.466626 0.375651 Cl\n0.289533 0.991628 0.212986 O\n0.710467 0.491628 0.787014 O\n0.289533 0.491628 0.287014 O\n0.710467 0.991628 0.712986 O\n0.188573 0.068213 0.385765 O\n0.811427 0.568213 0.614235 O\n0.188573 0.568213 0.114235 O\n0.811427 0.068213 0.885765 O\n0.015465 0.805858 0.304732 O\n0.984535 0.305858 0.695268 O\n0.015465 0.305858 0.195268 O\n0.984535 0.805858 0.804732 O\n0.262666 0.964078 0.041636 O\n0.737334 0.464078 0.958364 O\n0.262666 0.464078 0.458364 O\n0.737334 0.964078 0.541636 O\n0.333822 0.042711 0.872676 O\n0.666178 0.542711 0.127324 O\n0.333822 0.542711 0.627324 O\n0.666178 0.042711 0.372676 O\n0.549113 0.798750 0.944866 O\n0.450887 0.298750 0.055134 O\n0.549113 0.298750 0.555134 O\n0.450887 0.798750 0.444866 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"H",
"I",
"Cl",
"O"
],
"chemical_system": "Cl-H-I-K-O",
"density": 3.469253653129605,
"density_atomic": 0.05397805009996228,
"volume": 889.25035104285,
"volume_molar": 11.1566474684572,
"formula_full": "K8 H4 I8 Cl4 O24",
"formula_reduced": "K2HI2ClO6",
"formula_anonymous": "ABC2D2E6",
"energy": -225.59991345,
"energy_per_atom": -4.699998196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.65591345,
"band_gap": 3.0513,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.682000Z",
"spacegroup": 29
},
{
"id": "mp-1106092",
"created_at": "2022-09-04T14:48:17.345878Z",
"structure_string": "Sr14 Ag6\n1.0\n5.667694 -9.816734 0.000000\n5.667694 9.816734 0.000000\n0.000000 0.000000 7.350130\nSr Ag\n14 6\ndirect\n0.666667 0.333333 0.551232 Sr\n0.333333 0.666667 0.051232 Sr\n0.874473 0.748947 0.752273 Sr\n0.251053 0.125527 0.752273 Sr\n0.874473 0.125527 0.752273 Sr\n0.125527 0.251053 0.252273 Sr\n0.748947 0.874473 0.252273 Sr\n0.125527 0.874473 0.252273 Sr\n0.458444 0.916887 0.561598 Sr\n0.083113 0.541556 0.561598 Sr\n0.458444 0.541556 0.561598 Sr\n0.541556 0.083113 0.061598 Sr\n0.916887 0.458444 0.061598 Sr\n0.541556 0.458444 0.061598 Sr\n0.188408 0.376817 0.831026 Ag\n0.623183 0.811592 0.831026 Ag\n0.188408 0.811592 0.831026 Ag\n0.811592 0.623183 0.331026 Ag\n0.376817 0.188408 0.331026 Ag\n0.811592 0.188408 0.331026 Ag\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sr",
"Ag"
],
"chemical_system": "Ag-Sr",
"density": 3.8044735734679547,
"density_atomic": 0.024452967000441438,
"volume": 817.896658497063,
"volume_molar": 24.627444023014817,
"formula_full": "Sr14 Ag6",
"formula_reduced": "Sr7Ag3",
"formula_anonymous": "A3B7",
"energy": -44.86255478,
"energy_per_atom": -2.243127739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.86255478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1035679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.325000Z",
"spacegroup": 186
}
]
}