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{
"id": "mp-730446",
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"structure_string": "Al8 H80 S8 O72 F8\n1.0\n10.896692 0.000000 0.000000\n0.000000 11.328916 0.000000\n0.000000 0.000000 13.108798\nAl H S O F\n8 80 8 72 8\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.651780 0.570923 0.859815 H\n0.848220 0.070923 0.140185 H\n0.151780 0.429077 0.640185 H\n0.348220 0.929077 0.359815 H\n0.348220 0.429077 0.140185 H\n0.151780 0.929077 0.859815 H\n0.848220 0.570923 0.359815 H\n0.651780 0.070923 0.640185 H\n0.600778 0.440684 0.828091 H\n0.899222 0.940684 0.171909 H\n0.100778 0.559316 0.671909 H\n0.399222 0.059316 0.328091 H\n0.399222 0.559316 0.171909 H\n0.100778 0.059316 0.828091 H\n0.899222 0.440684 0.328091 H\n0.600778 0.940684 0.671909 H\n0.040681 0.650443 0.856672 H\n0.459319 0.150443 0.143328 H\n0.540681 0.349557 0.643328 H\n0.959319 0.849557 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"nsites": 176,
"nelements": 5,
"elements": [
"Al",
"H",
"S",
"O",
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],
"chemical_system": "Al-F-H-O-S",
"density": 1.9054772281600163,
"density_atomic": 0.10875939031712203,
"volume": 1618.25107226895,
"volume_molar": 5.537122580809404,
"formula_full": "Al8 H80 S8 O72 F8",
"formula_reduced": "AlH10SO9F",
"formula_anonymous": "ABCD9E10",
"energy": -1010.1619371299998,
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"band_gap": 5.459199999999999,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:20.597000Z",
"spacegroup": 61
},
{
"id": "mp-1205479",
"created_at": "2022-09-04T14:44:26.605360Z",
"structure_string": "K44 Sb22 F110\n1.0\n0.000000 0.000000 -6.618692\n-17.471585 -0.129328 0.000000\n5.285260 28.568406 0.000000\nK Sb F\n44 22 110\ndirect\n0.248992 0.079136 0.808107 K\n0.748992 0.920864 0.191893 K\n0.750042 0.102684 0.737572 K\n0.250042 0.897316 0.262428 K\n0.240911 0.443711 0.898259 K\n0.740911 0.556289 0.101741 K\n0.743289 0.465618 0.829223 K\n0.243289 0.534382 0.170777 K\n0.237670 0.352616 0.624163 K\n0.737670 0.647384 0.375837 K\n0.736076 0.373722 0.556592 K\n0.236076 0.626278 0.443408 K\n0.729489 0.010318 0.466619 K\n0.229489 0.989682 0.533381 K\n0.245326 0.261601 0.353030 K\n0.745326 0.738399 0.646970 K\n0.747124 0.283396 0.283753 K\n0.247124 0.716604 0.716247 K\n0.231809 0.171234 0.078672 K\n0.731809 0.828766 0.921328 K\n0.731152 0.191664 0.011647 K\n0.231152 0.808336 0.988353 K\n0.754817 0.044885 0.885913 K\n0.254817 0.955115 0.114087 K\n0.254343 0.135829 0.658681 K\n0.754343 0.864171 0.341319 K\n0.230363 0.229793 0.932570 K\n0.730363 0.770207 0.067430 K\n0.730568 0.317622 0.704109 K\n0.230568 0.682378 0.295891 K\n0.749377 0.406724 0.976618 K\n0.249377 0.593276 0.023382 K\n0.239198 0.412106 0.477895 K\n0.739198 0.587894 0.522105 K\n0.739670 0.499572 0.250464 K\n0.239670 0.500428 0.749536 K\n0.753946 0.225585 0.430832 K\n0.253946 0.774415 0.569168 K\n0.249889 0.317780 0.204299 K\n0.749889 0.682220 0.795701 K\n0.227344 0.047060 0.386782 K\n0.727344 0.952940 0.613218 K\n0.727650 0.134951 0.158712 K\n0.227650 0.865049 0.841288 K\n0.257854 0.016103 0.957858 Sb\n0.757854 0.983897 0.042142 Sb\n0.739933 0.255811 0.860959 Sb\n0.239933 0.744189 0.139041 Sb\n0.240696 0.288797 0.774636 Sb\n0.740696 0.711203 0.225364 Sb\n0.756920 0.165653 0.587526 Sb\n0.256920 0.834347 0.412474 Sb\n0.257029 0.198012 0.503070 Sb\n0.757029 0.801988 0.496930 Sb\n0.738242 0.074009 0.315016 Sb\n0.238242 0.925991 0.684984 Sb\n0.237000 0.107334 0.229643 Sb\n0.737000 0.892666 0.770357 Sb\n0.745808 0.437378 0.406262 Sb\n0.245808 0.562622 0.593738 Sb\n0.247064 0.470194 0.321172 Sb\n0.747064 0.529806 0.678828 Sb\n0.753270 0.347851 0.133226 Sb\n0.253270 0.652149 0.866774 Sb\n0.252567 0.380378 0.048569 Sb\n0.752567 0.619622 0.951431 Sb\n0.194236 0.034304 0.893795 F\n0.694236 0.965696 0.106205 F\n0.464933 0.106208 0.955979 F\n0.964933 0.893792 0.044021 F\n0.475584 0.942805 0.919709 F\n0.975584 0.057195 0.080291 F\n0.049326 0.922533 0.934216 F\n0.549326 0.077467 0.065784 F\n0.036116 0.106153 0.973480 F\n0.536116 0.893847 0.026520 F\n0.760172 0.234418 0.925798 F\n0.260172 0.765582 0.074202 F\n0.969829 0.169423 0.852444 F\n0.469829 0.830577 0.147556 F\n0.950895 0.342585 0.891136 F\n0.450895 0.657415 0.108864 F\n0.514874 0.332343 0.894216 F\n0.014874 0.667657 0.105784 F\n0.530920 0.163561 0.854986 F\n0.030920 0.836439 0.145014 F\n0.260553 0.311192 0.709701 F\n0.760553 0.688808 0.290299 F\n0.470185 0.209260 0.745468 F\n0.970185 0.790740 0.254532 F\n0.454056 0.381254 0.785219 F\n0.954056 0.618746 0.214781 F\n0.012793 0.374320 0.778276 F\n0.512793 0.625680 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F\n0.955756 0.254339 0.130622 F\n0.455756 0.745661 0.869378 F\n0.518202 0.263007 0.122135 F\n0.018202 0.736993 0.877865 F\n0.554776 0.442107 0.160620 F\n0.054776 0.557893 0.839380 F\n0.212935 0.399926 0.983882 F\n0.712935 0.600074 0.016118 F\n0.474837 0.466534 0.048631 F\n0.974837 0.533466 0.951369 F\n0.462716 0.300446 0.012268 F\n0.962716 0.699554 0.987732 F\n0.029151 0.294848 0.022649 F\n0.529151 0.705152 0.977351 F\n0.041915 0.473963 0.061886 F\n0.541915 0.526037 0.938114 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2660497748935886,
"density_atomic": 0.053347899704326955,
"volume": 3299.09895188854,
"volume_molar": 11.288430834909807,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -864.12617897,
"energy_per_atom": -4.909807835056818,
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"energy_uncorrected": -813.3061789699999,
"band_gap": 4.7372000000000005,
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"updated_at": "2021-11-28T01:36:37.644000Z",
"spacegroup": 4
},
{
"id": "mp-1196459",
"created_at": "2022-09-04T14:44:26.637629Z",
"structure_string": "Al16 Sb40 Se48 Br72\n1.0\n0.000000 9.779849 0.000000\n-0.085970 0.000000 23.982609\n27.104946 0.000000 -5.865254\nAl Sb Se Br\n16 40 48 72\ndirect\n0.773690 0.855261 0.313162 Al\n0.773690 0.644739 0.686838 Al\n0.226310 0.144739 0.686838 Al\n0.226310 0.355261 0.313162 Al\n0.740582 0.586169 0.435873 Al\n0.740582 0.913831 0.564127 Al\n0.259418 0.413831 0.564127 Al\n0.259418 0.086169 0.435873 Al\n0.737841 0.462371 0.193630 Al\n0.737841 0.037629 0.806370 Al\n0.262159 0.537629 0.806370 Al\n0.262159 0.962371 0.193630 Al\n0.230526 0.596371 0.042671 Al\n0.230526 0.903629 0.957329 Al\n0.769474 0.403629 0.957329 Al\n0.769474 0.096371 0.042671 Al\n0.291608 0.750000 0.500000 Sb\n0.708392 0.250000 0.500000 Sb\n0.047752 0.842938 0.435628 Sb\n0.047752 0.657062 0.564372 Sb\n0.952248 0.157062 0.564372 Sb\n0.952248 0.342938 0.435628 Sb\n0.425963 0.852831 0.412561 Sb\n0.425963 0.647169 0.587439 Sb\n0.574037 0.147169 0.587439 Sb\n0.574037 0.352831 0.412561 Sb\n0.234836 0.712687 0.346098 Sb\n0.234836 0.787313 0.653902 Sb\n0.765164 0.287313 0.653902 Sb\n0.765164 0.212687 0.346098 Sb\n0.084017 0.549354 0.300462 Sb\n0.084017 0.950646 0.699538 Sb\n0.915983 0.450646 0.699538 Sb\n0.915983 0.049354 0.300462 Sb\n0.469853 0.574532 0.300889 Sb\n0.469853 0.925468 0.699111 Sb\n0.530147 0.425468 0.699111 Sb\n0.530147 0.074532 0.300889 Sb\n0.241334 0.627271 0.201285 Sb\n0.241334 0.872729 0.798715 Sb\n0.758666 0.372729 0.798715 Sb\n0.758666 0.127271 0.201285 Sb\n0.796698 0.750000 0.000000 Sb\n0.203302 0.250000 0.000000 Sb\n0.548207 0.878438 0.040651 Sb\n0.548207 0.621562 0.959349 Sb\n0.451793 0.121562 0.959349 Sb\n0.451793 0.378438 0.040651 Sb\n0.922466 0.905437 0.066004 Sb\n0.922466 0.594563 0.933996 Sb\n0.077534 0.094563 0.933996 Sb\n0.077534 0.405437 0.066004 Sb\n0.722947 0.814260 0.148260 Sb\n0.722947 0.685740 0.851740 Sb\n0.277053 0.185740 0.851740 Sb\n0.277053 0.314260 0.148260 Sb\n0.269792 0.869989 0.494334 Se\n0.269792 0.630011 0.505666 Se\n0.730208 0.130011 0.505666 Se\n0.730208 0.369989 0.494334 Se\n0.075977 0.730481 0.434905 Se\n0.075977 0.769519 0.565095 Se\n0.924023 0.269519 0.565095 Se\n0.924023 0.230481 0.434905 Se\n0.458611 0.741099 0.401110 Se\n0.458611 0.758901 0.598890 Se\n0.541389 0.258901 0.598890 Se\n0.541389 0.241099 0.401110 Se\n0.201821 0.846482 0.358594 Se\n0.201821 0.653518 0.641406 Se\n0.798179 0.153518 0.641406 Se\n0.798179 0.346482 0.358594 Se\n0.265082 0.607305 0.369307 Se\n0.265082 0.892695 0.630693 Se\n0.734918 0.392695 0.630693 Se\n0.734918 0.107305 0.369307 Se\n0.437038 0.669384 0.267671 Se\n0.437038 0.830616 0.732329 Se\n0.562962 0.330616 0.732329 Se\n0.562962 0.169384 0.267671 Se\n0.031392 0.637844 0.262691 Se\n0.031392 0.862156 0.737309 Se\n0.968608 0.362156 0.737309 Se\n0.968608 0.137844 0.262691 Se\n0.292182 0.510631 0.243175 Se\n0.292182 0.989369 0.756825 Se\n0.707818 0.489369 0.756825 Se\n0.707818 0.010631 0.243175 Se\n0.770303 0.863962 0.983812 Se\n0.770303 0.636038 0.016188 Se\n0.229697 0.136038 0.016188 Se\n0.229697 0.363962 0.983812 Se\n0.575280 0.773766 0.063304 Se\n0.575280 0.726234 0.936696 Se\n0.424720 0.226234 0.936696 Se\n0.424720 0.273766 0.063304 Se\n0.950290 0.808607 0.097013 Se\n0.950290 0.691393 0.902987 Se\n0.049710 0.191393 0.902987 Se\n0.049710 0.308607 0.097013 Se\n0.691261 0.936443 0.113831 Se\n0.691261 0.563557 0.886169 Se\n0.308739 0.063557 0.886169 Se\n0.308739 0.436443 0.113831 Se\n0.199705 0.729716 0.190259 Br\n0.199705 0.770284 0.809741 Br\n0.800295 0.270284 0.809741 Br\n0.800295 0.229716 0.190259 Br\n0.752620 0.712262 0.161574 Br\n0.752620 0.787738 0.838426 Br\n0.247380 0.287738 0.838426 Br\n0.247380 0.212262 0.161574 Br\n0.843785 0.780559 0.350489 Br\n0.843785 0.719441 0.649511 Br\n0.156215 0.219441 0.649511 Br\n0.156215 0.280559 0.350489 Br\n0.548393 0.837895 0.287794 Br\n0.548393 0.662105 0.712206 Br\n0.451607 0.162105 0.712206 Br\n0.451607 0.337895 0.287794 Br\n0.914261 0.856274 0.245702 Br\n0.914261 0.643726 0.754298 Br\n0.085739 0.143726 0.754298 Br\n0.085739 0.356274 0.245702 Br\n0.795953 0.939070 0.371562 Br\n0.795953 0.560930 0.628438 Br\n0.204047 0.060930 0.628438 Br\n0.204047 0.439070 0.371562 Br\n0.683776 0.661553 0.501624 Br\n0.683776 0.838447 0.498376 Br\n0.316224 0.338447 0.498376 Br\n0.316224 0.161553 0.501624 Br\n0.778659 0.624069 0.365934 Br\n0.778659 0.875931 0.634066 Br\n0.221341 0.375931 0.634066 Br\n0.221341 0.124069 0.365934 Br\n0.562721 0.520916 0.420643 Br\n0.562721 0.979084 0.579357 Br\n0.437279 0.479084 0.579357 Br\n0.437279 0.020916 0.420643 Br\n0.942984 0.545036 0.454239 Br\n0.942984 0.954964 0.545761 Br\n0.057016 0.454964 0.545761 Br\n0.057016 0.045036 0.454239 Br\n0.721279 0.458974 0.275446 Br\n0.721279 0.041026 0.724554 Br\n0.278721 0.541026 0.724554 Br\n0.278721 0.958974 0.275446 Br\n0.617724 0.542045 0.181392 Br\n0.617724 0.957955 0.818608 Br\n0.382276 0.457955 0.818608 Br\n0.382276 0.042045 0.181392 Br\n0.664530 0.378252 0.141096 Br\n0.664530 0.121748 0.858904 Br\n0.335470 0.621748 0.858904 Br\n0.335470 0.878252 0.141096 Br\n0.970524 0.475031 0.177268 Br\n0.970524 0.024969 0.822732 Br\n0.029476 0.524969 0.822732 Br\n0.029476 0.975031 0.177268 Br\n0.164889 0.673484 0.007586 Br\n0.164889 0.826516 0.992414 Br\n0.835111 0.326516 0.992414 Br\n0.835111 0.173484 0.007586 Br\n0.431226 0.620628 0.087029 Br\n0.431226 0.879372 0.912971 Br\n0.568774 0.379372 0.912971 Br\n0.568774 0.120628 0.087029 Br\n0.055820 0.578022 0.093613 Br\n0.055820 0.921978 0.906387 Br\n0.944180 0.421978 0.906387 Br\n0.944180 0.078022 0.093613 Br\n0.269894 0.519196 0.978709 Br\n0.269894 0.980804 0.021291 Br\n0.730106 0.480804 0.021291 Br\n0.730106 0.019196 0.978709 Br\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Al",
"Sb",
"Se",
"Br"
],
"chemical_system": "Al-Br-Sb-Se",
"density": 3.880584647091189,
"density_atomic": 0.027705918612095204,
"volume": 6352.433300051854,
"volume_molar": 21.735936080354307,
"formula_full": "Al16 Sb40 Se48 Br72",
"formula_reduced": "Al2Sb5(Se2Br3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -689.0520045400001,
"energy_per_atom": -3.9150682076136367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -627.94800454,
"band_gap": 1.81,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-727288",
"created_at": "2022-09-04T14:39:16.031017Z",
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0.578222 H\n0.279864 0.844175 0.421778 H\n0.597061 0.036710 0.581325 H\n0.402939 0.963290 0.418675 H\n0.282803 0.036947 0.568765 H\n0.717197 0.963053 0.431235 H\n0.167019 0.159061 0.566136 H\n0.832981 0.840939 0.433864 H\n0.333242 0.318248 0.573616 H\n0.666758 0.681752 0.426384 H\n0.572070 0.319540 0.580593 H\n0.427930 0.680460 0.419407 H\n0.813135 0.061866 0.956690 H\n0.186865 0.938134 0.043310 H\n0.825703 0.928045 0.898785 H\n0.174297 0.071955 0.101215 H\n0.746005 0.081670 0.077096 H\n0.253995 0.918330 0.922904 H\n0.638825 0.967829 0.096124 H\n0.361175 0.032171 0.903876 H\n0.670067 0.788682 0.017517 H\n0.329933 0.211318 0.982483 H\n0.685423 0.775681 0.926347 H\n0.314577 0.224319 0.073653 H\n0.889927 0.669076 0.569625 C\n0.110073 0.330924 0.430375 C\n0.226512 0.567182 0.005790 C\n0.773488 0.432818 0.994210 C\n0.445172 0.168366 0.568410 C\n0.554828 0.831634 0.431590 C\n0.724315 0.935236 0.994849 C\n0.275685 0.064764 0.005151 C\n0.395738 0.856340 0.634377 S\n0.604262 0.143660 0.365623 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O\n0.134742 0.783054 0.909466 O\n0.865258 0.216946 0.090534 O\n0.963113 0.613203 0.846355 O\n0.036887 0.386797 0.153645 O\n0.925762 0.780600 0.805489 O\n0.074238 0.219400 0.194511 O\n0.203899 0.680910 0.787522 O\n0.796101 0.319090 0.212478 O\n0.328595 0.282310 0.909137 O\n0.671405 0.717690 0.090863 O\n0.478897 0.114165 0.845944 O\n0.521103 0.885835 0.154056 O\n0.497199 0.282227 0.805572 O\n0.502801 0.717773 0.194428 O\n0.214011 0.179517 0.786788 O\n0.785989 0.820483 0.213212 O\n",
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-V",
"density": 1.743376876878725,
"density_atomic": 0.10236342959402435,
"volume": 1719.3640414161575,
"volume_molar": 5.883097883574188,
"formula_full": "V4 H80 C8 S8 N24 O52",
"formula_reduced": "VH20C2S2N6O13",
"formula_anonymous": "AB2C2D6E13F20",
"energy": -1067.2179879,
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"energy_uncorrected": -1016.0299879,
"band_gap": 3.0467,
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"updated_at": "2021-11-28T01:34:44.299000Z",
"spacegroup": 2
},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
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C\n0.436405 0.865502 0.330668 C\n0.033403 0.228142 0.166114 Br\n0.966597 0.771858 0.833886 Br\n0.466597 0.771858 0.666114 Br\n0.966597 0.728142 0.333886 Br\n0.533403 0.228142 0.333886 Br\n0.033403 0.271858 0.666114 Br\n0.533403 0.271858 0.833886 Br\n0.466597 0.728142 0.166114 Br\n0.088823 0.261010 0.328939 F\n0.911177 0.738990 0.671061 F\n0.411177 0.738990 0.828939 F\n0.911177 0.761010 0.171061 F\n0.588823 0.261010 0.171061 F\n0.088823 0.238990 0.828939 F\n0.588823 0.238990 0.671061 F\n0.411177 0.761010 0.328939 F\n0.253645 0.324001 0.450738 F\n0.746355 0.675998 0.549262 F\n0.246355 0.675998 0.950738 F\n0.746355 0.824002 0.049262 F\n0.753645 0.324001 0.049262 F\n0.253645 0.175999 0.950738 F\n0.753645 0.175999 0.549262 F\n0.246355 0.824002 0.450738 F\n0.015894 0.108903 0.023633 F\n0.984106 0.891097 0.976367 F\n0.484106 0.891097 0.523633 F\n0.984106 0.608903 0.476367 F\n0.515894 0.108903 0.476367 F\n0.015894 0.391097 0.523633 F\n0.515894 0.391097 0.976367 F\n0.484106 0.608903 0.023633 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"nelements": 3,
"elements": [
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],
"chemical_system": "Br-C-F",
"density": 2.1591606533275036,
"density_atomic": 0.07241718239526487,
"volume": 2430.3624385627586,
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"formula_full": "C96 Br8 F72",
"formula_reduced": "C12BrF9",
"formula_anonymous": "AB9C12",
"energy": -1186.94549952,
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"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
},
{
"id": "mp-1198276",
"created_at": "2022-09-04T14:40:29.823018Z",
"structure_string": "Ag16 Sb48 Pb16 S96\n1.0\n0.026455 0.000000 -13.257310\n0.000000 -17.279359 0.000000\n-19.461453 0.000000 0.041630\nAg Sb Pb S\n16 48 16 96\ndirect\n0.650674 0.313672 0.643943 Ag\n0.849326 0.813672 0.356057 Ag\n0.349326 0.686328 0.356057 Ag\n0.150674 0.186328 0.643943 Ag\n0.165795 0.678039 0.856868 Ag\n0.334205 0.178039 0.143132 Ag\n0.834205 0.321961 0.143132 Ag\n0.665795 0.821961 0.856868 Ag\n0.674598 0.552343 0.644394 Ag\n0.825402 0.052343 0.355606 Ag\n0.325402 0.447657 0.355606 Ag\n0.174598 0.947657 0.644394 Ag\n0.165591 0.432818 0.866921 Ag\n0.334409 0.932818 0.133079 Ag\n0.834409 0.567182 0.133079 Ag\n0.665591 0.067182 0.866921 Ag\n0.153570 0.189828 0.876968 Sb\n0.346430 0.689828 0.123032 Sb\n0.846430 0.810172 0.123032 Sb\n0.653570 0.310172 0.876968 Sb\n0.114128 0.800423 0.044213 Sb\n0.385872 0.300423 0.955787 Sb\n0.885872 0.199577 0.955787 Sb\n0.614128 0.699577 0.044213 Sb\n0.375961 0.316597 0.553925 Sb\n0.124039 0.816597 0.446075 Sb\n0.624039 0.683403 0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 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S\n0.502718 0.588219 0.401089 S\n0.997282 0.088219 0.598911 S\n0.992677 0.582009 0.597127 S\n0.507323 0.082009 0.402873 S\n0.007323 0.417991 0.402873 S\n0.492677 0.917991 0.597127 S\n0.271882 0.552159 0.836711 S\n0.228118 0.052159 0.163289 S\n0.728118 0.447841 0.163289 S\n0.771882 0.947841 0.836711 S\n0.541904 0.563933 0.733412 S\n0.958096 0.063933 0.266588 S\n0.458096 0.436067 0.266588 S\n0.041904 0.936067 0.733412 S\n0.786266 0.428446 0.671489 S\n0.713734 0.928446 0.328511 S\n0.213734 0.571554 0.328511 S\n0.286266 0.071554 0.671489 S\n",
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"nelements": 4,
"elements": [
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"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 5.201116939925757,
"density_atomic": 0.03947809797428976,
"volume": 4458.168175037728,
"volume_molar": 15.254384251039498,
"formula_full": "Ag16 Sb48 Pb16 S96",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -796.58884941,
"energy_per_atom": -4.526073008011363,
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"energy_uncorrected": -748.30084941,
"band_gap": 1.1056,
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"updated_at": "2021-11-28T01:35:07.855000Z",
"spacegroup": 14
}
]
}