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{
"id": "mp-2064",
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{
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{
"id": "mp-1079869",
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},
{
"id": "mp-2684",
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"structure_string": "Tb1 Ga2\n1.0\n2.111039 -3.656426 0.000000\n2.111039 3.656426 0.000000\n0.000000 0.000000 4.135356\nTb Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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"spacegroup": 191
},
{
"id": "mp-558739",
"created_at": "2022-09-04T14:48:10.515087Z",
"structure_string": "Rb8 Sb16 Au24 S40\n1.0\n7.158204 0.000000 0.000000\n0.000000 12.796827 0.000000\n0.000000 0.000000 26.644982\nRb Sb Au S\n8 16 24 40\ndirect\n0.000000 0.322210 0.983468 Rb\n0.000000 0.677790 0.016532 Rb\n0.500000 0.838583 0.930719 Rb\n0.500000 0.822210 0.516532 Rb\n0.000000 0.338583 0.569281 Rb\n0.000000 0.661417 0.430719 Rb\n0.500000 0.161417 0.069281 Rb\n0.500000 0.177790 0.483468 Rb\n0.000000 0.967164 0.625377 Sb\n0.500000 0.932952 0.345878 Sb\n0.000000 0.952407 0.116344 Sb\n0.000000 0.432952 0.154122 Sb\n0.000000 0.032836 0.374623 Sb\n0.000000 0.047593 0.883656 Sb\n0.000000 0.567048 0.845878 Sb\n0.500000 0.182042 0.895544 Sb\n0.500000 0.817958 0.104456 Sb\n0.500000 0.067048 0.654122 Sb\n0.500000 0.452407 0.383656 Sb\n0.500000 0.547593 0.616344 Sb\n0.500000 0.532836 0.125377 Sb\n0.000000 0.682042 0.604456 Sb\n0.000000 0.317958 0.395544 Sb\n0.500000 0.467164 0.874623 Sb\n0.000000 0.193629 0.180884 Au\n0.750861 0.014185 0.766618 Au\n0.253462 0.185698 0.306197 Au\n0.246538 0.685698 0.193803 Au\n0.249139 0.014185 0.766618 Au\n0.750861 0.985815 0.233382 Au\n0.500000 0.693629 0.319116 Au\n0.249139 0.985815 0.233382 Au\n0.746538 0.185698 0.306197 Au\n0.500000 0.231370 0.212769 Au\n0.253462 0.814302 0.693803 Au\n0.500000 0.768630 0.787231 Au\n0.250861 0.514185 0.733382 Au\n0.250861 0.485815 0.266618 Au\n0.000000 0.268630 0.712769 Au\n0.500000 0.306371 0.680884 Au\n0.000000 0.731370 0.287231 Au\n0.246538 0.314302 0.806197 Au\n0.746538 0.814302 0.693803 Au\n0.000000 0.806371 0.819116 Au\n0.749139 0.485815 0.266618 Au\n0.753462 0.685698 0.193803 Au\n0.749139 0.514185 0.733382 Au\n0.753462 0.314302 0.806197 Au\n0.250474 0.085565 0.589184 S\n0.000000 0.913578 0.278775 S\n0.000000 0.139365 0.097213 S\n0.249853 0.593790 0.553477 S\n0.749853 0.906210 0.053477 S\n0.000000 0.086422 0.721225 S\n0.500000 0.758736 0.237165 S\n0.500000 0.586422 0.778775 S\n0.750474 0.414435 0.089184 S\n0.249526 0.585565 0.910816 S\n0.500000 0.661983 0.049585 S\n0.500000 0.360635 0.597213 S\n0.000000 0.258736 0.262835 S\n0.000000 0.741264 0.737165 S\n0.000000 0.860635 0.902787 S\n0.749526 0.914435 0.410816 S\n0.249526 0.414435 0.089184 S\n0.249853 0.406210 0.446523 S\n0.500000 0.134960 0.358205 S\n0.749526 0.085565 0.589184 S\n0.250147 0.906210 0.053477 S\n0.500000 0.944711 0.812387 S\n0.750147 0.406210 0.446523 S\n0.000000 0.161983 0.450415 S\n0.750474 0.585565 0.910816 S\n0.500000 0.865040 0.641795 S\n0.000000 0.634960 0.141795 S\n0.750147 0.593790 0.553477 S\n0.250147 0.093790 0.946523 S\n0.500000 0.055289 0.187613 S\n0.749853 0.093790 0.946523 S\n0.500000 0.241264 0.762835 S\n0.500000 0.413578 0.221225 S\n0.000000 0.838017 0.549585 S\n0.250474 0.914435 0.410816 S\n0.000000 0.444711 0.687613 S\n0.500000 0.639365 0.402787 S\n0.000000 0.365040 0.858205 S\n0.500000 0.338017 0.950415 S\n0.000000 0.555289 0.312387 S\n",
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"formula_full": "Rb8 Sb16 Au24 S40",
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"spacegroup": 58
},
{
"id": "mp-1224173",
"created_at": "2022-09-04T14:41:52.753457Z",
"structure_string": "Hf1 Zn2 Ga1\n1.0\n3.999968 0.000000 0.000000\n0.000000 3.999968 0.000000\n0.000000 0.000000 4.127625\nHf Zn Ga\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n",
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{
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"structure_string": "Cs2 Yb4 Cu6 Se10\n1.0\n2.076151 -7.355677 0.000000\n2.076151 7.355677 0.000000\n0.000000 0.000000 17.551966\nCs Yb Cu Se\n2 4 6 10\ndirect\n0.060462 0.939538 0.250000 Cs\n0.939538 0.060462 0.750000 Cs\n0.804063 0.195937 0.089182 Yb\n0.195937 0.804063 0.910818 Yb\n0.804063 0.195937 0.410818 Yb\n0.195937 0.804063 0.589182 Yb\n0.345885 0.654115 0.250000 Cu\n0.654115 0.345885 0.750000 Cu\n0.584914 0.415086 0.467822 Cu\n0.415086 0.584914 0.532178 Cu\n0.584914 0.415086 0.032178 Cu\n0.415086 0.584914 0.967822 Cu\n0.774484 0.225516 0.250000 Se\n0.225516 0.774484 0.750000 Se\n0.560004 0.439996 0.893202 Se\n0.439996 0.560004 0.106798 Se\n0.560004 0.439996 0.606798 Se\n0.439996 0.560004 0.393202 Se\n0.838692 0.161308 0.929179 Se\n0.161308 0.838692 0.070821 Se\n0.838692 0.161308 0.570821 Se\n0.161308 0.838692 0.429179 Se\n",
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{
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{
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{
"id": "mp-562230",
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"structure_string": "Rb3 Cu8 S6\n1.0\n1.926003 8.914188 0.000000\n-1.926003 8.914188 0.000000\n0.000000 2.712331 9.640231\nRb Cu S\n3 8 6\ndirect\n0.690197 0.690197 0.698249 Rb\n0.309803 0.309803 0.301751 Rb\n0.500000 0.500000 0.000000 Rb\n0.480265 0.480265 0.643994 Cu\n0.087484 0.087484 0.474792 Cu\n0.892839 0.892839 0.784116 Cu\n0.703493 0.703493 0.061579 Cu\n0.296507 0.296507 0.938421 Cu\n0.912516 0.912516 0.525208 Cu\n0.107161 0.107161 0.215884 Cu\n0.519735 0.519735 0.356006 Cu\n0.348936 0.348936 0.641736 S\n0.158293 0.158293 0.984701 S\n0.966012 0.966012 0.293805 S\n0.033988 0.033988 0.706195 S\n0.651064 0.651064 0.358264 S\n0.841707 0.841707 0.015299 S\n",
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"spacegroup": 12
},
{
"id": "mp-13983",
"created_at": "2022-09-04T14:48:11.712731Z",
"structure_string": "Zn1 Pd1 F6\n1.0\n4.839367 -2.555367 0.000000\n4.839367 2.555367 0.000000\n3.490038 0.000000 4.215331\nZn Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.895699 0.240909 0.617146 F\n0.240909 0.617146 0.895699 F\n0.382854 0.104301 0.759091 F\n0.759091 0.382854 0.104301 F\n0.104301 0.759091 0.382854 F\n0.617146 0.895699 0.240909 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Pd",
"F"
],
"chemical_system": "F-Pd-Zn",
"density": 4.552367467931457,
"density_atomic": 0.07673375803319683,
"volume": 104.25659064604932,
"volume_molar": 7.8480983003526035,
"formula_full": "Zn1 Pd1 F6",
"formula_reduced": "ZnPdF6",
"formula_anonymous": "ABC6",
"energy": -33.76501781,
"energy_per_atom": -4.22062722625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.99301781,
"band_gap": 1.3568,
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"updated_at": "2021-11-28T01:38:30.403000Z",
"spacegroup": 148
},
{
"id": "mp-540665",
"created_at": "2022-09-04T14:47:08.732295Z",
"structure_string": "Cu7 As6 Se13\n1.0\n5.495579 -6.830585 0.000000\n5.495579 6.830585 0.000000\n-2.994315 0.000000 8.239681\nCu As Se\n7 6 13\ndirect\n0.935914 0.143925 0.206197 Cu\n0.143925 0.206197 0.935914 Cu\n0.206197 0.935914 0.143925 Cu\n0.371911 0.277685 0.587226 Cu\n0.277685 0.587226 0.371911 Cu\n0.587226 0.371911 0.277685 Cu\n0.753897 0.753897 0.753897 Cu\n0.986402 0.844057 0.497281 As\n0.844057 0.497281 0.986402 As\n0.497281 0.986402 0.844057 As\n0.643135 0.058621 0.526872 As\n0.058621 0.526872 0.643135 As\n0.526872 0.643135 0.058621 As\n0.281225 0.097437 0.740892 Se\n0.097437 0.740892 0.281225 Se\n0.740892 0.281225 0.097437 Se\n0.952259 0.327704 0.786862 Se\n0.327704 0.786862 0.952259 Se\n0.786862 0.952259 0.327704 Se\n0.143036 0.349803 0.441110 Se\n0.349803 0.441110 0.143036 Se\n0.441110 0.143036 0.349803 Se\n0.574425 0.509700 0.796030 Se\n0.509700 0.796030 0.574425 Se\n0.796030 0.574425 0.509700 Se\n0.969965 0.969965 0.969965 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"As",
"Se"
],
"chemical_system": "As-Cu-Se",
"density": 5.1561630215191485,
"density_atomic": 0.0420302137471849,
"volume": 618.6026118351926,
"volume_molar": 14.328123088366047,
"formula_full": "Cu7 As6 Se13",
"formula_reduced": "Cu7As6Se13",
"formula_anonymous": "A6B7C13",
"energy": -109.73117578,
"energy_per_atom": -4.220429837692308,
"energy_above_hull": null,
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"total_magnetization": 0.5901907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.367000Z",
"spacegroup": 146
}
]
}