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{
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{
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{
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{
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"structure_string": "Rb24 Sn6 Sb36\n1.0\n7.654898 -13.258672 0.000000\n7.654898 13.258672 0.000000\n0.000000 0.000000 14.741554\nRb Sn Sb\n24 6 36\ndirect\n0.333333 0.666667 0.500481 Rb\n0.666667 0.333333 0.499519 Rb\n0.386568 0.356235 0.545564 Rb\n0.643765 0.030333 0.545564 Rb\n0.969667 0.613432 0.545564 Rb\n0.613432 0.643765 0.454436 Rb\n0.356235 0.969667 0.454436 Rb\n0.030333 0.386568 0.454436 Rb\n0.328884 0.232716 0.851325 Rb\n0.767284 0.096167 0.851325 Rb\n0.903833 0.671116 0.851325 Rb\n0.671116 0.767284 0.148675 Rb\n0.232716 0.903833 0.148675 Rb\n0.096167 0.328884 0.148675 Rb\n0.297550 0.483581 0.881040 Rb\n0.516419 0.813970 0.881040 Rb\n0.186030 0.702450 0.881040 Rb\n0.702450 0.516419 0.118960 Rb\n0.483581 0.186030 0.118960 Rb\n0.813970 0.297550 0.118960 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.204241 Rb\n0.666667 0.333333 0.795759 Rb\n0.454688 0.489809 0.229378 Sn\n0.510191 0.964879 0.229378 Sn\n0.035121 0.545312 0.229378 Sn\n0.545312 0.510191 0.770622 Sn\n0.489809 0.035121 0.770622 Sn\n0.964879 0.454688 0.770622 Sn\n0.520422 0.363593 0.316020 Sb\n0.636407 0.156829 0.316020 Sb\n0.843171 0.479578 0.316020 Sb\n0.479578 0.636407 0.683980 Sb\n0.363593 0.843171 0.683980 Sb\n0.156829 0.520422 0.683980 Sb\n0.284371 0.440027 0.345768 Sb\n0.559973 0.844344 0.345768 Sb\n0.155656 0.715629 0.345768 Sb\n0.715629 0.559973 0.654232 Sb\n0.440027 0.155656 0.654232 Sb\n0.844344 0.284371 0.654232 Sb\n0.356197 0.358050 0.077465 Sb\n0.641950 0.998147 0.077465 Sb\n0.001853 0.643803 0.077465 Sb\n0.643803 0.641950 0.922535 Sb\n0.358050 0.001853 0.922535 Sb\n0.998147 0.356197 0.922535 Sb\n0.227479 0.175248 0.163314 Sb\n0.824752 0.052231 0.163314 Sb\n0.947769 0.772521 0.163314 Sb\n0.772521 0.824752 0.836686 Sb\n0.175248 0.947769 0.836686 Sb\n0.052231 0.227479 0.836686 Sb\n0.341163 0.179697 0.328346 Sb\n0.820303 0.161466 0.328346 Sb\n0.838534 0.658837 0.328346 Sb\n0.658837 0.820303 0.671654 Sb\n0.179697 0.838534 0.671654 Sb\n0.161466 0.341163 0.671654 Sb\n0.180158 0.229616 0.342781 Sb\n0.770384 0.950542 0.342781 Sb\n0.049458 0.819842 0.342781 Sb\n0.819842 0.770384 0.657219 Sb\n0.229616 0.049458 0.657219 Sb\n0.950542 0.180158 0.657219 Sb\n",
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:28.807000Z",
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},
{
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"created_at": "2022-09-04T14:43:54.381621Z",
"structure_string": "Cd25 I50\n1.0\n2.168277 -3.755566 0.000000\n2.168277 3.755566 0.000000\n0.000000 0.000000 184.033960\nCd I\n25 50\ndirect\n0.333333 0.666667 0.970000 Cd\n0.666667 0.333333 0.649992 Cd\n0.666667 0.333333 0.570004 Cd\n0.333333 0.666667 0.770004 Cd\n0.333333 0.666667 0.370001 Cd\n0.666667 0.333333 0.409999 Cd\n0.666667 0.333333 0.330007 Cd\n0.666667 0.333333 0.009999 Cd\n0.333333 0.666667 0.530010 Cd\n0.333333 0.666667 0.289995 Cd\n0.666667 0.333333 0.170003 Cd\n0.666667 0.333333 0.730008 Cd\n0.666667 0.333333 0.810002 Cd\n0.666667 0.333333 0.089998 Cd\n0.333333 0.666667 0.930010 Cd\n0.333333 0.666667 0.610001 Cd\n0.333333 0.666667 0.689996 Cd\n0.333333 0.666667 0.049993 Cd\n0.333333 0.666667 0.130010 Cd\n0.666667 0.333333 0.889996 Cd\n0.666667 0.333333 0.489999 Cd\n0.666667 0.333333 0.249993 Cd\n0.333333 0.666667 0.449993 Cd\n0.333333 0.666667 0.849995 Cd\n0.333333 0.666667 0.210000 Cd\n0.000000 0.000000 0.120631 I\n0.000000 0.000000 0.520631 I\n0.000000 0.000000 0.360624 I\n0.000000 0.000000 0.240611 I\n0.000000 0.000000 0.200613 I\n0.000000 0.000000 0.560618 I\n0.000000 0.000000 0.480609 I\n0.000000 0.000000 0.880606 I\n0.333333 0.666667 0.899379 I\n0.000000 0.000000 0.840610 I\n0.000000 0.000000 0.640609 I\n0.000000 0.000000 0.720634 I\n0.666667 0.333333 0.979374 I\n0.000000 0.000000 0.680631 I\n0.333333 0.666667 0.579379 I\n0.333333 0.666667 0.019379 I\n0.333333 0.666667 0.659366 I\n0.666667 0.333333 0.139391 I\n0.333333 0.666667 0.739388 I\n0.000000 0.000000 0.600626 I\n0.333333 0.666667 0.819390 I\n0.000000 0.000000 0.920633 I\n0.666667 0.333333 0.699376 I\n0.000000 0.000000 0.400631 I\n0.666667 0.333333 0.299368 I\n0.666667 0.333333 0.219379 I\n0.000000 0.000000 0.800624 I\n0.000000 0.000000 0.320628 I\n0.666667 0.333333 0.059370 I\n0.666667 0.333333 0.619378 I\n0.333333 0.666667 0.179386 I\n0.000000 0.000000 0.280616 I\n0.666667 0.333333 0.859376 I\n0.333333 0.666667 0.099376 I\n0.000000 0.000000 0.080617 I\n0.666667 0.333333 0.939384 I\n0.000000 0.000000 0.000633 I\n0.333333 0.666667 0.419383 I\n0.000000 0.000000 0.960619 I\n0.000000 0.000000 0.160619 I\n0.666667 0.333333 0.779382 I\n0.666667 0.333333 0.459372 I\n0.333333 0.666667 0.259362 I\n0.000000 0.000000 0.040613 I\n0.666667 0.333333 0.379380 I\n0.000000 0.000000 0.760619 I\n0.333333 0.666667 0.499383 I\n0.666667 0.333333 0.539388 I\n0.333333 0.666667 0.339386 I\n0.000000 0.000000 0.440611 I\n",
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{
"id": "mp-1200713",
"created_at": "2022-09-04T14:42:22.044383Z",
"structure_string": "Zr8 Hg32 P16 Cl48\n1.0\n13.316852 0.000000 0.000000\n0.000000 13.617712 0.000000\n0.000000 0.000000 16.530004\nZr Hg P Cl\n8 32 16 48\ndirect\n0.301833 0.010462 0.886896 Zr\n0.801833 0.489538 0.113104 Zr\n0.698167 0.510462 0.613104 Zr\n0.198167 0.989538 0.386896 Zr\n0.698167 0.989538 0.113104 Zr\n0.198167 0.510462 0.886896 Zr\n0.301833 0.489538 0.386896 Zr\n0.801833 0.010462 0.613104 Zr\n0.730671 0.237470 0.872164 Hg\n0.230671 0.262530 0.127836 Hg\n0.269329 0.737470 0.627836 Hg\n0.769329 0.762530 0.372164 Hg\n0.269329 0.762530 0.127836 Hg\n0.769329 0.737470 0.872164 Hg\n0.730671 0.262530 0.372164 Hg\n0.230671 0.237470 0.627836 Hg\n0.478942 0.293651 0.995299 Hg\n0.978942 0.206349 0.004701 Hg\n0.521058 0.793651 0.504701 Hg\n0.021058 0.706349 0.495299 Hg\n0.521058 0.706349 0.004701 Hg\n0.021058 0.793651 0.995299 Hg\n0.478942 0.206349 0.495299 Hg\n0.978942 0.293651 0.504701 Hg\n0.479681 0.245848 0.745953 Hg\n0.979681 0.254152 0.254047 Hg\n0.520319 0.745848 0.754047 Hg\n0.020319 0.754152 0.245953 Hg\n0.520319 0.754152 0.254047 Hg\n0.020319 0.745848 0.745953 Hg\n0.479681 0.254152 0.245953 Hg\n0.979681 0.245848 0.754047 Hg\n0.589471 0.492177 0.855104 Hg\n0.089471 0.007823 0.144896 Hg\n0.410529 0.992177 0.644896 Hg\n0.910529 0.507823 0.355104 Hg\n0.410529 0.507823 0.144896 Hg\n0.910529 0.992177 0.855104 Hg\n0.589471 0.007823 0.355104 Hg\n0.089471 0.492177 0.644896 Hg\n0.901038 0.171878 0.872997 P\n0.401038 0.328122 0.127003 P\n0.098962 0.671878 0.627003 P\n0.598962 0.828122 0.372997 P\n0.098962 0.828122 0.127003 P\n0.598962 0.671878 0.872997 P\n0.901038 0.328122 0.372997 P\n0.401038 0.171878 0.627003 P\n0.564785 0.313150 0.864612 P\n0.064785 0.186850 0.135388 P\n0.435215 0.813150 0.635388 P\n0.935215 0.686850 0.364612 P\n0.435215 0.686850 0.135388 P\n0.935215 0.813150 0.864612 P\n0.564785 0.186850 0.364612 P\n0.064785 0.313150 0.635388 P\n0.359611 0.098006 0.010270 Cl\n0.859611 0.401994 0.989730 Cl\n0.640389 0.598006 0.489730 Cl\n0.140389 0.901994 0.510270 Cl\n0.640389 0.901994 0.989730 Cl\n0.140389 0.598006 0.010270 Cl\n0.359611 0.401994 0.510270 Cl\n0.859611 0.098006 0.489730 Cl\n0.127110 0.011874 0.947555 Cl\n0.627110 0.488126 0.052445 Cl\n0.872890 0.511874 0.552445 Cl\n0.372890 0.988126 0.447555 Cl\n0.872890 0.988126 0.052445 Cl\n0.372890 0.511874 0.947555 Cl\n0.127110 0.488126 0.447555 Cl\n0.627110 0.011874 0.552445 Cl\n0.265822 0.170185 0.821036 Cl\n0.765822 0.329815 0.178964 Cl\n0.734178 0.670185 0.678964 Cl\n0.234178 0.829815 0.321036 Cl\n0.734178 0.829815 0.178964 Cl\n0.234178 0.670185 0.821036 Cl\n0.265822 0.329815 0.321036 Cl\n0.765822 0.170185 0.678964 Cl\n0.228568 0.928916 0.765431 Cl\n0.728568 0.571084 0.234569 Cl\n0.771432 0.428916 0.734569 Cl\n0.271432 0.071084 0.265431 Cl\n0.771432 0.071084 0.234569 Cl\n0.271432 0.428916 0.765431 Cl\n0.228568 0.571084 0.265431 Cl\n0.728568 0.928916 0.734569 Cl\n0.335681 0.850019 0.953048 Cl\n0.835681 0.649981 0.046952 Cl\n0.664319 0.350019 0.546952 Cl\n0.164319 0.149981 0.453048 Cl\n0.664319 0.149981 0.046952 Cl\n0.164319 0.350019 0.953048 Cl\n0.335681 0.649981 0.453048 Cl\n0.835681 0.850019 0.546952 Cl\n0.472942 0.011898 0.827086 Cl\n0.972942 0.488102 0.172914 Cl\n0.527058 0.511898 0.672914 Cl\n0.027058 0.988102 0.327086 Cl\n0.527058 0.988102 0.172914 Cl\n0.027058 0.511898 0.827086 Cl\n0.472942 0.488102 0.327086 Cl\n0.972942 0.011898 0.672914 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"P",
"Cl"
],
"chemical_system": "Cl-Hg-P-Zr",
"density": 5.177212848669309,
"density_atomic": 0.03469402302870019,
"volume": 2997.634489201996,
"volume_molar": 17.35786234712031,
"formula_full": "Zr8 Hg32 P16 Cl48",
"formula_reduced": "ZrHg4(PCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -376.61070239,
"energy_per_atom": -3.6212567537499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.13870239,
"band_gap": 2.1134,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.200000Z",
"spacegroup": 61
}
]
}