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{
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{
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{
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{
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{
"id": "mp-554238",
"created_at": "2022-09-04T14:43:58.863076Z",
"structure_string": "Cu2 Bi2 S2 Cl4\n1.0\n2.029829 -6.514279 0.000000\n2.029829 6.514279 0.000000\n0.000000 0.000000 8.484032\nCu Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.297678 0.702322 0.250000 Bi\n0.702322 0.297678 0.750000 Bi\n0.063191 0.936809 0.750000 S\n0.936809 0.063191 0.250000 S\n0.648425 0.351575 0.063013 Cl\n0.648425 0.351575 0.436987 Cl\n0.351575 0.648425 0.936987 Cl\n0.351575 0.648425 0.563013 Cl\n",
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{
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"structure_string": "K2 Au2 F8\n1.0\n-3.096565 3.096565 5.784153\n3.096565 -3.096565 5.784153\n3.096565 3.096565 -5.784153\nK Au F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.459054 0.959054 0.179512 F\n0.220458 0.720458 0.179512 F\n0.540946 0.040946 0.820488 F\n0.040946 0.220458 0.500000 F\n0.779542 0.279542 0.820488 F\n0.279542 0.459054 0.500000 F\n0.959054 0.779542 0.500000 F\n0.720458 0.540946 0.500000 F\n",
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{
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"structure_string": "Li22 S11\n1.0\n3.996357 0.000181 -0.000004\n1.998335 3.460856 -0.000004\n21.980393 12.690386 36.751074\nLi S\n22 11\ndirect\n0.526207 0.526207 0.038355 Li\n0.522153 0.522153 0.130343 Li\n0.751922 0.751922 0.067654 Li\n0.755206 0.755206 0.157680 Li\n0.533199 0.533199 0.218222 Li\n0.237722 0.237722 0.298802 Li\n0.742194 0.742194 0.252130 Li\n0.246172 0.246172 0.387411 Li\n0.248121 0.248121 0.477795 Li\n0.746527 0.746527 0.341850 Li\n0.748152 0.748152 0.432323 Li\n0.248464 0.248464 0.568597 Li\n0.749658 0.749658 0.522811 Li\n0.248538 0.248538 0.659494 Li\n0.749907 0.749907 0.613655 Li\n0.248382 0.248382 0.750432 Li\n0.749890 0.749890 0.704561 Li\n0.247615 0.247615 0.841558 Li\n0.749709 0.749709 0.795515 Li\n0.239387 0.239387 0.934718 Li\n0.747729 0.747729 0.886990 Li\n0.754732 0.754732 0.976021 Li\n0.986841 0.986841 0.003543 S\n0.986737 0.986737 0.094509 S\n0.986134 0.986134 0.185610 S\n0.997146 0.997146 0.364401 S\n0.995766 0.995766 0.273883 S\n0.000574 0.000574 0.454396 S\n0.001668 0.001668 0.635919 S\n0.001578 0.001578 0.726828 S\n0.001500 0.001500 0.545042 S\n0.001080 0.001080 0.817875 S\n0.999389 0.999389 0.909262 S\n",
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{
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"structure_string": "Hg6 Sb6 H12 C4 Se16 N2\n1.0\n0.000000 8.125542 5.649762\n0.000000 -8.125542 5.649762\n11.960380 0.000000 0.000000\nHg Sb H C Se N\n6 6 12 4 16 2\ndirect\n0.929821 0.929821 0.000000 Hg\n0.429821 0.429821 0.000000 Hg\n0.308347 0.060143 0.822779 Hg\n0.060143 0.308347 0.177221 Hg\n0.808347 0.560143 0.177221 Hg\n0.560143 0.808347 0.822779 Hg\n0.923615 0.896512 0.663560 Sb\n0.896512 0.923615 0.336440 Sb\n0.423615 0.396512 0.336440 Sb\n0.396512 0.423615 0.663560 Sb\n0.193808 0.693808 0.016327 Sb\n0.693808 0.193808 0.983673 Sb\n0.931681 0.539550 0.638032 H\n0.539550 0.931681 0.361968 H\n0.431681 0.039550 0.361968 H\n0.039550 0.431681 0.638032 H\n0.724840 0.224840 0.475079 H\n0.224840 0.724840 0.524921 H\n0.933995 0.433995 0.760769 H\n0.433995 0.933995 0.239231 H\n0.919051 0.311071 0.471702 H\n0.311071 0.919051 0.528298 H\n0.419051 0.811071 0.528298 H\n0.811071 0.419051 0.471702 H\n0.934099 0.434099 0.669271 C\n0.434099 0.934099 0.330729 C\n0.815877 0.315877 0.506364 C\n0.315877 0.815877 0.493636 C\n0.063840 0.063840 0.500000 Se\n0.563840 0.563840 0.500000 Se\n0.045495 0.094439 0.817063 Se\n0.094439 0.045495 0.182937 Se\n0.545495 0.594439 0.182937 Se\n0.594439 0.545495 0.817063 Se\n0.460050 0.193328 0.643823 Se\n0.193328 0.460050 0.356177 Se\n0.960050 0.693328 0.356177 Se\n0.693328 0.960050 0.643823 Se\n0.273668 0.773668 0.810968 Se\n0.773668 0.273668 0.189032 Se\n0.423404 0.155306 0.028960 Se\n0.155306 0.423404 0.971040 Se\n0.923404 0.655306 0.971040 Se\n0.655306 0.923404 0.028960 Se\n0.817561 0.317561 0.624511 N\n0.317561 0.817561 0.375489 N\n",
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{
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"energy_uncorrected": -16.32178297,
"band_gap": 1.7264999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.686000Z",
"spacegroup": 227
},
{
"id": "mp-1103169",
"created_at": "2022-09-04T14:47:14.293026Z",
"structure_string": "Na4 Ag4 O4\n1.0\n-4.817204 4.817204 2.343031\n4.817204 -4.817204 2.343031\n4.817204 4.817204 -2.343031\nNa Ag O\n4 4 4\ndirect\n0.753068 0.913334 0.160266 Na\n0.753068 0.592802 0.839734 Na\n0.086666 0.246932 0.839734 Na\n0.407198 0.246932 0.160266 Na\n0.406107 0.593893 0.500000 Ag\n0.093893 0.906107 0.500000 Ag\n0.406107 0.906107 0.812215 Ag\n0.093893 0.593893 0.187785 Ag\n0.254146 0.062912 0.808766 O\n0.254146 0.445380 0.191234 O\n0.937088 0.745854 0.191234 O\n0.554620 0.745854 0.808766 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Ag",
"O"
],
"chemical_system": "Ag-Na-O",
"density": 4.485147504851868,
"density_atomic": 0.055176372310095506,
"volume": 217.48439590335997,
"volume_molar": 10.914347043613342,
"formula_full": "Na4 Ag4 O4",
"formula_reduced": "NaAgO",
"formula_anonymous": "ABC",
"energy": -48.96625872,
"energy_per_atom": -4.08052156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.21825872,
"band_gap": 1.2578,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.623000Z",
"spacegroup": 119
}
]
}