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{
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{
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{
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"structure_string": "Bi14 Te13 S8\n1.0\n11.024607 -5.657935 0.000000\n11.024607 5.657935 0.000000\n8.120900 0.000000 9.359763\nBi Te S\n14 13 8\ndirect\n0.390927 0.390927 0.390927 Bi\n0.112185 0.255431 0.811031 Bi\n0.609073 0.609073 0.609073 Bi\n0.535377 0.951039 0.679316 Bi\n0.048961 0.320684 0.464623 Bi\n0.255431 0.811031 0.112185 Bi\n0.887815 0.744569 0.188969 Bi\n0.464623 0.048961 0.320684 Bi\n0.951039 0.679316 0.535377 Bi\n0.744569 0.188969 0.887815 Bi\n0.320684 0.464623 0.048961 Bi\n0.811031 0.112185 0.255431 Bi\n0.679316 0.535377 0.951039 Bi\n0.188969 0.887815 0.744569 Bi\n0.489922 0.371212 0.793247 Te\n0.061763 0.925006 0.355085 Te\n0.644915 0.938237 0.074994 Te\n0.206753 0.510078 0.628788 Te\n0.371212 0.793247 0.489922 Te\n0.628788 0.206753 0.510078 Te\n0.000000 0.000000 0.000000 Te\n0.074994 0.644915 0.938237 Te\n0.793247 0.489922 0.371212 Te\n0.938237 0.074994 0.644915 Te\n0.925006 0.355085 0.061763 Te\n0.510078 0.628788 0.206753 Te\n0.355085 0.061763 0.925006 Te\n0.571999 0.291959 0.138287 S\n0.765650 0.765650 0.765650 S\n0.138287 0.571999 0.291959 S\n0.428001 0.708041 0.861713 S\n0.861713 0.428001 0.708041 S\n0.291959 0.138287 0.571999 S\n0.708041 0.861713 0.428001 S\n0.234350 0.234350 0.234350 S\n",
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"formula_full": "Bi14 Te13 S8",
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{
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"created_at": "2022-09-04T14:42:25.235316Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.084681 0.000000 0.000000\n0.000000 7.210203 0.000000\n0.000000 0.000000 8.511795\nCu Hg S I\n4 4 4 4\ndirect\n0.296116 0.081362 0.360279 Cu\n0.796116 0.918638 0.639721 Cu\n0.796116 0.418638 0.860279 Cu\n0.296116 0.581362 0.139721 Cu\n0.184613 0.032016 0.951793 Hg\n0.684613 0.967984 0.048207 Hg\n0.684613 0.467984 0.451793 Hg\n0.184613 0.532016 0.548207 Hg\n0.875643 0.113015 0.840796 S\n0.375643 0.886985 0.159204 S\n0.375643 0.386985 0.340796 S\n0.875643 0.613015 0.659204 S\n0.410098 0.913883 0.622254 I\n0.910098 0.086117 0.377746 I\n0.910098 0.586117 0.122254 I\n0.410098 0.413883 0.877746 I\n",
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{
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"structure_string": "Cu2 Bi6 Pb2 S12\n1.0\n4.062911 0.000000 0.000000\n0.000000 11.213716 0.000000\n0.000000 0.000000 11.660760\nCu Bi Pb S\n2 6 2 12\ndirect\n0.000000 0.789269 0.512046 Cu\n0.500000 0.289269 0.487954 Cu\n0.000000 0.320961 0.739670 Bi\n0.000000 0.179650 0.225834 Bi\n0.500000 0.679650 0.774166 Bi\n0.500000 0.820961 0.260330 Bi\n0.000000 0.978636 0.912030 Bi\n0.500000 0.478636 0.087970 Bi\n0.000000 0.517782 0.412621 Pb\n0.500000 0.017782 0.587379 Pb\n0.000000 0.858905 0.707697 S\n0.000000 0.630005 0.200328 S\n0.500000 0.130005 0.799672 S\n0.500000 0.358905 0.292303 S\n0.000000 0.550532 0.871595 S\n0.000000 0.939996 0.368288 S\n0.500000 0.439996 0.631712 S\n0.500000 0.050532 0.128405 S\n0.000000 0.206829 0.529451 S\n0.000000 0.316037 0.037102 S\n0.500000 0.816037 0.962898 S\n0.500000 0.706829 0.470549 S\n",
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{
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"structure_string": "Na2 Br2 F8\n1.0\n5.846978 0.000000 0.000000\n0.000000 5.846978 0.000000\n-2.923489 -2.923489 5.297051\nNa Br F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.294690 0.794690 0.260609 F\n0.705310 0.205310 0.739391 F\n0.965919 0.465919 0.260609 F\n0.465919 0.294690 0.260609 F\n0.205310 0.034081 0.739391 F\n0.034081 0.534081 0.739391 F\n0.534081 0.705310 0.739391 F\n0.794690 0.965919 0.260609 F\n",
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"volume": 1162.324779790221,
"volume_molar": 12.49943470130842,
"formula_full": "Ga8 Si8 C32 N8",
"formula_reduced": "GaSiC4N",
"formula_anonymous": "ABCD4",
"energy": -390.34892048,
"energy_per_atom": -6.970516437142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -387.46092048,
"band_gap": 0.6853,
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"is_magnetic": false,
"total_magnetization": 0.0001723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.734000Z",
"spacegroup": 15
},
{
"id": "mp-574580",
"created_at": "2022-09-04T14:42:28.042566Z",
"structure_string": "Tl16 Pd12 Cl40\n1.0\n-8.227694 8.227694 7.164252\n8.227694 -8.227694 7.164252\n8.227694 8.227694 -7.164252\nTl Pd Cl\n16 12 40\ndirect\n0.882749 0.875000 0.507749 Tl\n0.625000 0.117251 0.992251 Tl\n0.108034 0.608034 0.500000 Tl\n0.141966 0.141966 0.000000 Tl\n0.398780 0.595478 0.291868 Tl\n0.356912 0.053610 0.208132 Tl\n0.893088 0.601220 0.196699 Tl\n0.367251 0.375000 0.492251 Tl\n0.858034 0.858034 0.000000 Tl\n0.946390 0.154522 0.303301 Tl\n0.303610 0.106912 0.708132 Tl\n0.845478 0.148780 0.791868 Tl\n0.404522 0.696390 0.803301 Tl\n0.125000 0.632749 0.007749 Tl\n0.851220 0.643088 0.696699 Tl\n0.391966 0.891966 0.500000 Tl\n0.625000 0.773689 0.648689 Pd\n0.226311 0.875000 0.851311 Pd\n0.494634 0.374457 0.092486 Pd\n0.652148 0.031971 0.407514 Pd\n0.023689 0.375000 0.148689 Pd\n0.597852 0.505366 0.879823 Pd\n0.968029 0.375543 0.620177 Pd\n0.755366 0.347852 0.379823 Pd\n0.125000 0.976311 0.351311 Pd\n0.281971 0.402148 0.907514 Pd\n0.624457 0.244634 0.592486 Pd\n0.625543 0.718029 0.120177 Pd\n0.882200 0.375000 0.007200 Cl\n0.112060 0.400827 0.552160 Cl\n0.650827 0.862060 0.052160 Cl\n0.125000 0.834247 0.209247 Cl\n0.594462 0.387080 0.977467 Cl\n0.866995 0.159613 0.522533 Cl\n0.344727 0.893724 0.753681 Cl\n0.165753 0.375000 0.290753 Cl\n0.391134 0.161174 0.995533 Cl\n0.106276 0.859957 0.451003 Cl\n0.383005 0.405538 0.792618 Cl\n0.841046 0.890043 0.746319 Cl\n0.125000 0.117800 0.492800 Cl\n0.401333 0.349173 0.211234 Cl\n0.858866 0.354399 0.270040 Cl\n0.084359 0.588826 0.729960 Cl\n0.637080 0.344462 0.477467 Cl\n0.809900 0.598667 0.947840 Cl\n0.367800 0.875000 0.992800 Cl\n0.140043 0.591046 0.246319 Cl\n0.440100 0.887940 0.288766 Cl\n0.109957 0.856276 0.951003 Cl\n0.840387 0.362920 0.707382 Cl\n0.165641 0.395601 0.004467 Cl\n0.408954 0.655273 0.548997 Cl\n0.838826 0.834359 0.229960 Cl\n0.143724 0.094727 0.253681 Cl\n0.625000 0.915753 0.790753 Cl\n0.905273 0.158954 0.048997 Cl\n0.411174 0.141134 0.495533 Cl\n0.599173 0.151333 0.711234 Cl\n0.604399 0.608866 0.770040 Cl\n0.612920 0.590387 0.207382 Cl\n0.409613 0.616995 0.022533 Cl\n0.084247 0.875000 0.709247 Cl\n0.137940 0.190100 0.788766 Cl\n0.625000 0.632200 0.507200 Cl\n0.645601 0.915641 0.504467 Cl\n0.848667 0.559900 0.447840 Cl\n0.655538 0.133005 0.292618 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tl",
"Pd",
"Cl"
],
"chemical_system": "Cl-Pd-Tl",
"density": 5.106152195792845,
"density_atomic": 0.03505272657774385,
"volume": 1939.9346823757633,
"volume_molar": 17.180234885989318,
"formula_full": "Tl16 Pd12 Cl40",
"formula_reduced": "Tl4Pd3Cl10",
"formula_anonymous": "A3B4C10",
"energy": -249.48951895,
"energy_per_atom": -3.668963513970588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.92951895,
"band_gap": 1.1367,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.973000Z",
"spacegroup": 122
},
{
"id": "mp-1187090",
"created_at": "2022-09-04T14:42:25.249701Z",
"structure_string": "Sr2 Li1 Rh1\n1.0\n0.000000 3.795105 3.795105\n3.795105 0.000000 3.795105\n3.795105 3.795105 0.000000\nSr Li Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Rh"
],
"chemical_system": "Li-Rh-Sr",
"density": 4.330363621117531,
"density_atomic": 0.036589679661948364,
"volume": 109.32044327679156,
"volume_molar": 16.458577433960862,
"formula_full": "Sr2 Li1 Rh1",
"formula_reduced": "Sr2LiRh",
"formula_anonymous": "ABC2",
"energy": -13.01602308,
"energy_per_atom": -3.25400577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.01602308,
"band_gap": 0.1244999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.369000Z",
"spacegroup": 225
}
]
}