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{
"id": "mp-1221938",
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{
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"formula_full": "As4 Pb8 S12 I2 Cl2",
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},
{
"id": "mp-1246959",
"created_at": "2022-09-04T14:40:32.669776Z",
"structure_string": "Mn8 Pb12 N16\n1.0\n7.073151 0.000000 0.000000\n0.000000 8.789357 0.000000\n0.000000 0.000000 10.947226\nMn Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.698186 Mn\n0.750000 0.000000 0.801814 Mn\n0.250000 0.500000 0.301814 Mn\n0.250000 0.000000 0.198186 Mn\n0.657704 0.250000 0.750000 Mn\n0.842296 0.750000 0.750000 Mn\n0.342296 0.750000 0.250000 Mn\n0.157704 0.250000 0.250000 Mn\n0.567457 0.166534 0.443591 Pb\n0.932543 0.833466 0.443591 Pb\n0.567457 0.333466 0.056409 Pb\n0.932543 0.666534 0.056409 Pb\n0.432543 0.833466 0.556409 Pb\n0.067457 0.166534 0.556409 Pb\n0.432543 0.666534 0.943591 Pb\n0.067457 0.333466 0.943591 Pb\n0.750000 0.500000 0.309146 Pb\n0.750000 0.000000 0.190854 Pb\n0.250000 0.500000 0.690854 Pb\n0.250000 0.000000 0.809146 Pb\n0.808546 0.317323 0.631786 N\n0.691454 0.682677 0.631786 N\n0.808546 0.182677 0.868214 N\n0.691454 0.817323 0.868214 N\n0.191454 0.682677 0.368214 N\n0.308546 0.317323 0.368214 N\n0.191454 0.817323 0.131786 N\n0.308546 0.182677 0.131786 N\n0.562500 0.438074 0.794032 N\n0.937500 0.561926 0.794032 N\n0.562500 0.061926 0.705968 N\n0.937500 0.938074 0.705968 N\n0.437500 0.561926 0.205968 N\n0.062500 0.438074 0.205968 N\n0.437500 0.938074 0.294032 N\n0.062500 0.061926 0.294032 N\n",
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"formula_full": "Mn8 Pb12 N16",
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{
"id": "mp-1216864",
"created_at": "2022-09-04T14:40:32.674370Z",
"structure_string": "V4 P2 H16 N4 O16\n1.0\n0.015263 -0.020637 5.755903\n8.731142 0.000355 0.022108\n0.000356 8.720597 -0.029554\nV P H N O\n4 2 16 4 16\ndirect\n0.004781 0.008489 0.995868 V\n0.008454 0.490620 0.495421 V\n0.009496 0.871143 0.371523 V\n0.009509 0.628208 0.870761 V\n0.016721 0.135198 0.635876 P\n0.016666 0.363360 0.134561 P\n0.567043 0.566839 0.216918 H\n0.558596 0.428365 0.781881 H\n0.562153 0.784877 0.568903 H\n0.563211 0.219565 0.430557 H\n0.437323 0.739961 0.245878 H\n0.427677 0.255625 0.754930 H\n0.437661 0.757263 0.741927 H\n0.427087 0.247948 0.257306 H\n0.432538 0.653875 0.067949 H\n0.428849 0.342673 0.932763 H\n0.427581 0.935257 0.655270 H\n0.433460 0.070493 0.343911 H\n0.679635 0.727698 0.140862 H\n0.676715 0.269376 0.857734 H\n0.678961 0.862810 0.728336 H\n0.677113 0.145776 0.269569 H\n0.528737 0.670973 0.167837 N\n0.522441 0.324910 0.832243 N\n0.526043 0.835487 0.672444 N\n0.524948 0.170940 0.326220 N\n0.300284 0.867889 0.363479 O\n0.280243 0.127635 0.637047 O\n0.300365 0.635816 0.868762 O\n0.280161 0.362913 0.129369 O\n0.292072 0.496001 0.498571 O\n0.917535 0.009341 0.518743 O\n0.917636 0.489163 0.016583 O\n0.897472 0.693577 0.417503 O\n0.910525 0.288212 0.580366 O\n0.896313 0.570467 0.696493 O\n0.911057 0.407975 0.290829 O\n0.287741 0.002932 0.998737 O\n0.892032 0.926428 0.195968 O\n0.904626 0.095750 0.792382 O\n0.893502 0.807545 0.914046 O\n0.903433 0.210627 0.083675 O\n",
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"formula_full": "V4 P2 H16 N4 O16",
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{
"id": "mp-1232273",
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"structure_string": "Sm2 S4\n1.0\n3.930341 0.000000 0.000000\n0.000000 3.930341 0.000000\n0.000000 0.000000 8.124105\nSm S\n2 4\ndirect\n0.000000 0.500000 0.725570 Sm\n0.500000 0.000000 0.274430 Sm\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.366891 S\n0.500000 0.000000 0.633109 S\n",
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"formula_full": "Sm2 S4",
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"energy": -37.99697643,
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{
"id": "mp-570397",
"created_at": "2022-09-04T14:40:32.762281Z",
"structure_string": "Ho4 Ge6 Pt18\n1.0\n3.917476 6.769418 0.000000\n-3.917476 6.769418 0.000000\n0.000000 4.565906 9.030302\nHo Ge Pt\n4 6 18\ndirect\n0.415951 0.245598 0.750925 Ho\n0.584049 0.754402 0.249075 Ho\n0.754402 0.584049 0.749075 Ho\n0.245598 0.415951 0.250925 Ho\n0.640487 0.181018 0.997621 Ge\n0.818982 0.359513 0.502379 Ge\n0.359513 0.818982 0.002379 Ge\n0.000000 0.500000 0.000000 Ge\n0.181018 0.640487 0.497621 Ge\n0.500000 0.000000 0.500000 Ge\n0.477657 0.640054 0.577581 Pt\n0.359946 0.522343 0.922419 Pt\n0.859512 0.693811 0.420266 Pt\n0.866338 0.133662 0.750000 Pt\n0.522343 0.359946 0.422419 Pt\n0.693811 0.859512 0.920266 Pt\n0.913789 0.298053 0.256818 Pt\n0.975963 0.797646 0.077641 Pt\n0.298053 0.913789 0.756818 Pt\n0.140488 0.306189 0.579734 Pt\n0.797646 0.975963 0.577641 Pt\n0.306189 0.140488 0.079734 Pt\n0.133662 0.866338 0.250000 Pt\n0.024037 0.202354 0.922359 Pt\n0.086211 0.701947 0.743182 Pt\n0.640054 0.477657 0.077581 Pt\n0.202354 0.024037 0.422359 Pt\n0.701947 0.086211 0.243182 Pt\n",
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{
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{
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{
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"structure_string": "Zn1 Sb4 O8\n1.0\n3.255966 0.000000 0.000000\n0.800992 8.367157 0.000000\n1.102319 3.812686 8.557708\nZn Sb O\n1 4 8\ndirect\n0.433039 0.381120 0.825259 Zn\n0.629981 0.694162 0.485518 Sb\n0.051170 0.794483 0.811824 Sb\n0.862640 0.306184 0.130213 Sb\n0.249090 0.338136 0.471469 Sb\n0.785213 0.389385 0.306820 O\n0.364742 0.154229 0.233818 O\n0.555006 0.927679 0.689502 O\n0.134725 0.643117 0.688359 O\n0.201168 0.610313 0.381736 O\n0.930634 0.259915 0.938040 O\n0.665534 0.423835 0.604435 O\n0.359464 0.476871 0.024216 O\n",
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{
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"structure_string": "Li2 Cu1 Sn1 O4\n1.0\n-2.087415 2.087415 4.594342\n2.087415 -2.087415 4.594342\n2.087415 2.087415 -4.594342\nLi Cu Sn O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.998660 0.498660 0.500000 O\n0.774177 0.774177 0.000000 O\n0.501340 0.001340 0.500000 O\n0.225823 0.225823 0.000000 O\n",
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"volume_molar": 6.027841543374701,
"formula_full": "Li2 Cu1 Sn1 O4",
"formula_reduced": "Li2CuSnO4",
"formula_anonymous": "ABC2D4",
"energy": -46.34491409,
"energy_per_atom": -5.79311426125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.59691409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3800657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.714000Z",
"spacegroup": 119
},
{
"id": "mp-1025108",
"created_at": "2022-09-04T14:40:32.689859Z",
"structure_string": "Gd2 Al2 Ge2\n1.0\n-2.097656 2.097656 7.348091\n2.097656 -2.097656 7.348091\n2.097656 2.097656 -7.348091\nGd Al Ge\n2 2 2\ndirect\n0.581398 0.581398 0.000000 Gd\n0.331398 0.831398 0.500000 Gd\n0.165308 0.165308 0.000000 Al\n0.915308 0.415308 0.500000 Al\n0.000294 0.000294 0.000000 Ge\n0.750294 0.250294 0.500000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Al",
"Ge"
],
"chemical_system": "Al-Gd-Ge",
"density": 6.5961728183740265,
"density_atomic": 0.04639254479467865,
"volume": 129.33112478641647,
"volume_molar": 12.980837301882081,
"formula_full": "Gd2 Al2 Ge2",
"formula_reduced": "GdAlGe",
"formula_anonymous": "ABC",
"energy": -48.63736704,
"energy_per_atom": -8.10622784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.63736704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9857073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.418000Z",
"spacegroup": 109
}
]
}