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{
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{
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"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n6.107845 0.000000 0.000000\n0.000000 6.536718 0.000000\n0.000000 2.494960 10.660308\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.835052 0.000000 0.250000 Rb\n0.164948 0.000000 0.750000 Rb\n0.433518 0.500000 0.250000 Zn\n0.566482 0.500000 0.750000 Zn\n0.338628 0.932218 0.089994 H\n0.338628 0.067782 0.410006 H\n0.661372 0.932218 0.589994 H\n0.661372 0.067782 0.910006 H\n0.312153 0.296782 0.010029 Se\n0.312153 0.703218 0.489971 Se\n0.687847 0.296782 0.510029 Se\n0.687847 0.703218 0.989971 Se\n0.055717 0.500000 0.250000 Cl\n0.944283 0.500000 0.750000 Cl\n0.212864 0.036353 0.076337 O\n0.515256 0.320027 0.114174 O\n0.543389 0.757355 0.115689 O\n0.543389 0.242645 0.384311 O\n0.515256 0.679973 0.385826 O\n0.212864 0.963647 0.423663 O\n0.787136 0.036353 0.576337 O\n0.484744 0.320027 0.614174 O\n0.456611 0.757355 0.615689 O\n0.456611 0.242645 0.884311 O\n0.484744 0.679973 0.885826 O\n0.787136 0.963647 0.923663 O\n",
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{
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"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.972483 0.000000 0.000000\n0.000000 11.075076 0.000000\n0.000000 0.000000 13.226058\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.819403 0.672975 0.758312 Re\n0.180597 0.327025 0.258312 Re\n0.819403 0.827025 0.258312 Re\n0.180597 0.172975 0.758312 Re\n0.698331 0.437028 0.481715 C\n0.301669 0.562972 0.981715 C\n0.698331 0.062972 0.981715 C\n0.301669 0.937028 0.481715 C\n0.493704 0.449814 0.645808 S\n0.506296 0.550186 0.145808 S\n0.493704 0.050186 0.145808 S\n0.506296 0.949814 0.645808 S\n0.762428 0.446423 0.400834 N\n0.237572 0.553577 0.900834 N\n0.762428 0.053577 0.900834 N\n0.237572 0.946423 0.400834 N\n0.636087 0.425701 0.569815 N\n0.363913 0.574299 0.069815 N\n0.636087 0.074299 0.069815 N\n0.363913 0.925701 0.569815 N\n0.003153 0.792722 0.844124 Cl\n0.996847 0.207278 0.344124 Cl\n0.003153 0.707278 0.344124 Cl\n0.996847 0.292722 0.844124 Cl\n0.608357 0.778015 0.843445 Cl\n0.391643 0.221985 0.343445 Cl\n0.608357 0.721985 0.343445 Cl\n0.391643 0.278015 0.843445 Cl\n0.050933 0.586651 0.679633 Cl\n0.949067 0.413349 0.179633 Cl\n0.050933 0.913349 0.179633 Cl\n0.949067 0.086651 0.679633 Cl\n0.749879 0.537091 0.804859 O\n0.250121 0.462909 0.304859 O\n0.749879 0.962909 0.304859 O\n0.250121 0.037091 0.804859 O\n0.732065 0.711015 0.643254 O\n0.267935 0.288985 0.143254 O\n0.732065 0.788985 0.143254 O\n0.267935 0.211015 0.643254 O\n",
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"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
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"updated_at": "2021-11-28T01:35:10.848000Z",
"spacegroup": 29
},
{
"id": "mp-1210407",
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"structure_string": "Re2 C8 S8 N16 Cl16 O6\n1.0\n5.567966 -7.509924 0.000000\n5.567966 7.509924 0.000000\n0.000000 0.000000 16.921671\nRe C S N Cl O\n2 8 8 16 16 6\ndirect\n0.849650 0.150350 0.750000 Re\n0.150350 0.849650 0.250000 Re\n0.984797 0.664424 0.555121 C\n0.015203 0.335576 0.444879 C\n0.015203 0.335576 0.055121 C\n0.335576 0.015203 0.944879 C\n0.984797 0.664424 0.944879 C\n0.664424 0.984797 0.055121 C\n0.664424 0.984797 0.444879 C\n0.335576 0.015203 0.555121 C\n0.602998 0.632545 0.553406 S\n0.397002 0.367455 0.446594 S\n0.397002 0.367455 0.053406 S\n0.367455 0.397002 0.946594 S\n0.602998 0.632545 0.946594 S\n0.632545 0.602998 0.053406 S\n0.632545 0.602998 0.446594 S\n0.367455 0.397002 0.553406 S\n0.011254 0.313335 0.516931 N\n0.988746 0.686665 0.483069 N\n0.988746 0.686665 0.016931 N\n0.686665 0.988746 0.983069 N\n0.011254 0.313335 0.983069 N\n0.313335 0.011254 0.016931 N\n0.313335 0.011254 0.483069 N\n0.686665 0.988746 0.516931 N\n0.975075 0.640342 0.627254 N\n0.024925 0.359658 0.372746 N\n0.024925 0.359658 0.127254 N\n0.359658 0.024925 0.872746 N\n0.975075 0.640342 0.872746 N\n0.640342 0.975075 0.127254 N\n0.640342 0.975075 0.372746 N\n0.359658 0.024925 0.627254 N\n0.741797 0.258203 0.654012 Cl\n0.258203 0.741797 0.345988 Cl\n0.258203 0.741797 0.154012 Cl\n0.741797 0.258203 0.845988 Cl\n0.660840 0.339160 0.095753 Cl\n0.339160 0.660840 0.904247 Cl\n0.339160 0.660840 0.595753 Cl\n0.660840 0.339160 0.404247 Cl\n0.958458 0.041542 0.654639 Cl\n0.041542 0.958458 0.345361 Cl\n0.041542 0.958458 0.154639 Cl\n0.958458 0.041542 0.845361 Cl\n0.054979 0.356684 0.750000 Cl\n0.945021 0.643316 0.250000 Cl\n0.643316 0.945021 0.750000 Cl\n0.356684 0.054979 0.250000 Cl\n0.491598 0.508402 0.750000 O\n0.508402 0.491598 0.250000 O\n0.635427 0.563384 0.750000 O\n0.364573 0.436616 0.250000 O\n0.436616 0.364573 0.750000 O\n0.563384 0.635427 0.250000 O\n",
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"formula_full": "Re2 C8 S8 N16 Cl16 O6",
"formula_reduced": "ReC4S4N8Cl8O3",
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"updated_at": "2021-11-28T01:37:03.847000Z",
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},
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
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},
{
"id": "mp-1198926",
"created_at": "2022-09-04T14:39:58.391942Z",
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{
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{
"id": "mp-1204218",
"created_at": "2022-09-04T14:40:28.596928Z",
"structure_string": "Sb8 H24 C4 S4 Cl24 O24\n1.0\n9.632730 0.000000 0.000000\n-4.493143 12.300053 0.000000\n-3.693944 -1.350553 14.982549\nSb H C S Cl O\n8 24 4 4 24 24\ndirect\n0.376455 0.757843 0.664954 Sb\n0.623545 0.242157 0.335046 Sb\n0.678744 0.908110 0.798962 Sb\n0.321256 0.091890 0.201038 Sb\n0.666607 0.406865 0.749860 Sb\n0.333393 0.593135 0.250140 Sb\n0.370723 0.257764 0.800141 Sb\n0.629277 0.742236 0.199859 Sb\n0.488056 0.515769 0.844809 H\n0.511944 0.484231 0.155191 H\n0.507302 0.652526 0.833783 H\n0.492698 0.347474 0.166217 H\n0.410131 0.582548 0.905715 H\n0.589869 0.417452 0.094285 H\n0.415311 0.078258 0.568085 H\n0.584689 0.921742 0.431915 H\n0.504322 0.147185 0.669296 H\n0.495678 0.852815 0.330704 H\n0.494461 0.011399 0.653470 H\n0.505539 0.988601 0.346530 H\n0.923159 0.812704 0.578583 H\n0.076841 0.187296 0.421417 H\n0.812165 0.696053 0.626453 H\n0.187835 0.303947 0.373547 H\n0.753252 0.712230 0.508041 H\n0.246748 0.287770 0.491959 H\n0.766944 0.212563 0.060737 H\n0.233056 0.787437 0.939263 H\n0.802905 0.193438 0.952901 H\n0.197095 0.806562 0.047099 H\n0.930226 0.309153 0.030937 H\n0.069774 0.690847 0.969063 H\n0.808622 0.753695 0.575410 C\n0.191378 0.246305 0.424590 C\n0.812157 0.252592 0.005950 C\n0.187843 0.747408 0.994050 C\n0.700055 0.829846 0.598090 S\n0.299945 0.170154 0.401910 S\n0.702300 0.331948 0.959808 S\n0.297700 0.668052 0.040192 S\n0.246120 0.303036 0.899704 Cl\n0.753880 0.696964 0.100296 Cl\n0.558557 0.439318 0.603941 Cl\n0.441443 0.560682 0.396059 Cl\n0.575544 0.945664 0.913389 Cl\n0.424456 0.054336 0.086611 Cl\n0.808972 0.594130 0.794683 Cl\n0.191028 0.405870 0.205317 Cl\n0.183949 0.258341 0.669968 Cl\n0.816051 0.741659 0.330032 Cl\n0.825483 0.091942 0.792439 Cl\n0.174517 0.908058 0.207561 Cl\n0.244177 0.799498 0.529123 Cl\n0.755823 0.200502 0.470877 Cl\n0.875954 0.863978 0.893696 Cl\n0.124046 0.136022 0.106304 Cl\n0.197154 0.765478 0.743551 Cl\n0.802846 0.234522 0.256449 Cl\n0.275314 0.567753 0.635362 Cl\n0.724686 0.432247 0.364638 Cl\n0.865442 0.365049 0.714507 Cl\n0.134558 0.634951 0.285493 Cl\n0.275048 0.068073 0.805287 Cl\n0.724952 0.931927 0.194713 Cl\n0.500376 0.417092 0.804856 O\n0.499624 0.582908 0.195144 O\n0.510087 0.917027 0.695031 O\n0.489913 0.082973 0.304969 O\n0.535591 0.750370 0.773823 O\n0.464409 0.249630 0.226177 O\n0.527081 0.248618 0.736424 O\n0.472919 0.751382 0.263576 O\n0.779523 0.877264 0.693119 O\n0.220477 0.122736 0.306881 O\n0.774584 0.384212 0.887048 O\n0.225416 0.615788 0.112952 O\n0.543200 0.747617 0.591847 O\n0.456800 0.252383 0.408153 O\n0.543324 0.251550 0.921554 O\n0.456676 0.748450 0.078446 O\n0.491770 0.589371 0.874462 O\n0.508230 0.410629 0.125538 O\n0.494535 0.085479 0.624862 O\n0.505465 0.914521 0.375138 O\n0.700027 0.912510 0.535506 O\n0.299973 0.087490 0.464494 O\n0.709430 0.411143 0.027724 O\n0.290570 0.588857 0.972276 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Sb",
"density": 2.2538318251960536,
"density_atomic": 0.049572474177646444,
"volume": 1775.1786946248803,
"volume_molar": 12.148154514981915,
"formula_full": "Sb8 H24 C4 S4 Cl24 O24",
"formula_reduced": "Sb2H6CS(ClO)6",
"formula_anonymous": "ABC2D6E6F6",
"energy": -437.35400762000006,
"energy_per_atom": -4.969931904772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.1300076200001,
"band_gap": 2.6062000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.121000Z",
"spacegroup": 2
}
]
}