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{
"id": "mp-699496",
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"structure_string": "K8 Cd12 H40 S16 O84\n1.0\n10.080367 0.000000 0.000000\n0.000000 10.218073 0.000000\n0.000000 3.054336 20.499313\nK Cd H S O\n8 12 40 16 84\ndirect\n0.509591 0.223792 0.749814 K\n0.009591 0.276208 0.250186 K\n0.490409 0.776208 0.250186 K\n0.990409 0.723792 0.749814 K\n0.735505 0.636483 0.613505 K\n0.235505 0.863517 0.386495 K\n0.264495 0.363517 0.386495 K\n0.764495 0.136483 0.613505 K\n0.878068 0.082519 0.829584 Cd\n0.378068 0.417481 0.170416 Cd\n0.121932 0.917481 0.170416 Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n",
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"elements": [
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"density": 2.7989526897816828,
"density_atomic": 0.07577663766968519,
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"formula_full": "K8 Cd12 H40 S16 O84",
"formula_reduced": "K2Cd3H10S4O21",
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"updated_at": "2021-11-28T01:34:38.650000Z",
"spacegroup": 14
},
{
"id": "mp-27876",
"created_at": "2022-09-04T14:40:24.159313Z",
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"updated_at": "2021-11-28T01:34:50.862000Z",
"spacegroup": 61
},
{
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"updated_at": "2021-11-28T01:35:42.236000Z",
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},
{
"id": "mp-641710",
"created_at": "2022-09-04T14:42:59.499967Z",
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"updated_at": "2021-11-28T01:36:02.741000Z",
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},
{
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"created_at": "2022-09-04T14:39:41.302330Z",
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"updated_at": "2021-11-28T01:36:10.672000Z",
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{
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"updated_at": "2021-11-28T01:35:41.232000Z",
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{
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0.679838 Zn\n0.895340 0.126458 0.062525 Zn\n0.113454 0.367398 0.679838 Zn\n0.862691 0.391332 0.070878 Zn\n0.638359 0.861606 0.945383 Zn\n0.359654 0.859892 0.195640 Zn\n0.640108 0.359654 0.695640 Zn\n0.362691 0.608668 0.070878 Zn\n0.359892 0.859654 0.695640 Zn\n0.108668 0.862691 0.570878 Zn\n0.140346 0.859892 0.804360 Zn\n0.870088 0.603682 0.687964 Zn\n0.138359 0.138394 0.945383 Zn\n0.896318 0.629912 0.812036 Zn\n0.132602 0.113454 0.179838 Zn\n0.603682 0.870088 0.812036 Zn\n0.140108 0.859654 0.304360 Zn\n0.395340 0.873542 0.062525 Zn\n0.891332 0.137309 0.429122 Zn\n0.859892 0.359654 0.304360 Zn\n0.861606 0.861641 0.445383 Zn\n0.859654 0.359892 0.804360 Zn\n0.629912 0.603682 0.312036 Zn\n0.861606 0.638359 0.554617 Zn\n0.138359 0.361606 0.054617 Zn\n0.626458 0.104660 0.437475 Zn\n0.896318 0.870088 0.187964 Zn\n0.108668 0.637309 0.429122 Zn\n0.361606 0.361641 0.554617 Zn\n0.613454 0.632602 0.679838 Zn\n0.867398 0.613454 0.179838 Zn\n0.604660 0.126458 0.937475 Zn\n0.367398 0.113454 0.820162 Zn\n0.862691 0.108668 0.929122 Zn\n0.604660 0.373542 0.062525 Zn\n0.137309 0.608668 0.929122 Zn\n0.891332 0.362691 0.570878 Zn\n0.113454 0.132602 0.320162 Zn\n0.132602 0.386546 0.820162 Zn\n0.861641 0.861606 0.054617 Zn\n0.640346 0.359892 0.195640 Zn\n0.638359 0.638394 0.054617 Zn\n0.140108 0.640346 0.695640 Zn\n0.370088 0.396318 0.687964 Zn\n0.370088 0.103682 0.312036 Zn\n0.373542 0.895340 0.562525 Zn\n0.386546 0.132602 0.679838 Zn\n0.603682 0.629912 0.187964 Zn\n0.361641 0.138394 0.054617 Zn\n0.126458 0.895340 0.437475 Zn\n0.873542 0.104660 0.562525 Zn\n0.629912 0.896318 0.687964 Zn\n0.608668 0.137309 0.570878 Zn\n0.640346 0.140108 0.804360 Zn\n0.859892 0.140346 0.695640 Zn\n0.391332 0.637309 0.570878 Zn\n0.396318 0.129912 0.187964 Zn\n0.386546 0.367398 0.320162 Zn\n0.640108 0.140346 0.304360 Zn\n0.613454 0.867398 0.320162 Zn\n0.861641 0.638394 0.945383 Zn\n0.361606 0.138359 0.445383 Zn\n0.367398 0.386546 0.179838 Zn\n0.103682 0.129912 0.812036 Zn\n0.103682 0.370088 0.187964 Zn\n0.632602 0.613454 0.820162 Zn\n0.129912 0.103682 0.687964 Zn\n0.391332 0.862691 0.429122 Zn\n0.632602 0.886546 0.179838 Zn\n0.755267 0.998681 0.752471 As\n0.250000 0.750000 0.624586 As\n0.500590 0.750000 0.000000 As\n0.001185 0.004536 0.625437 As\n0.495464 0.001185 0.125437 As\n0.997368 0.250000 0.500000 As\n0.998681 0.744733 0.252471 As\n0.498681 0.255267 0.252471 As\n0.250000 0.250000 0.625209 As\n0.750000 0.999410 0.500000 As\n0.244733 0.001319 0.247529 As\n0.497368 0.750000 0.500000 As\n0.000590 0.250000 0.000000 As\n0.995464 0.501185 0.874563 As\n0.250000 0.997368 0.000000 As\n0.750000 0.250000 0.624586 As\n0.250000 0.499410 0.500000 As\n0.498815 0.004536 0.374563 As\n0.744733 0.501319 0.752471 As\n0.998681 0.755267 0.747529 As\n0.995464 0.998815 0.125437 As\n0.255267 0.001319 0.752471 As\n0.002632 0.750000 0.500000 As\n0.498815 0.495464 0.625437 As\n0.750000 0.750000 0.625209 As\n0.250000 0.502632 0.000000 As\n0.999410 0.750000 0.000000 As\n0.250000 0.250000 0.874791 As\n0.250000 0.000590 0.500000 As\n0.750000 0.750000 0.374791 As\n0.244733 0.498681 0.752471 As\n0.750000 0.497368 0.000000 As\n0.750000 0.500590 0.500000 As\n0.001185 0.495464 0.374563 As\n0.004536 0.001185 0.874563 As\n0.750000 0.750000 0.874791 As\n0.001319 0.244733 0.252471 As\n0.998815 0.995464 0.374563 As\n0.501319 0.755267 0.252471 As\n0.750000 0.250000 0.375414 As\n0.250000 0.750000 0.375414 As\n0.495464 0.498815 0.874563 As\n0.504536 0.501185 0.125437 As\n0.998815 0.504536 0.625437 As\n0.504536 0.998815 0.874563 As\n0.255267 0.498681 0.247529 As\n0.250000 0.750000 0.875414 As\n0.744733 0.998681 0.247529 As\n0.501319 0.744733 0.747529 As\n0.750000 0.250000 0.124586 As\n0.750000 0.250000 0.875414 As\n0.501185 0.995464 0.625437 As\n0.498681 0.244733 0.747529 As\n0.004536 0.498815 0.125437 As\n0.750000 0.002632 0.000000 As\n0.750000 0.750000 0.125209 As\n0.250000 0.250000 0.125209 As\n0.001319 0.255267 0.747529 As\n0.501185 0.504536 0.374563 As\n0.499410 0.250000 0.000000 As\n0.755267 0.501319 0.247529 As\n0.250000 0.750000 0.124586 As\n0.250000 0.250000 0.374791 As\n0.502632 0.250000 0.500000 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.42354724097907,
"density_atomic": 0.04718893004218893,
"volume": 3390.625722112223,
"volume_molar": 12.761765851897783,
"formula_full": "Zn96 As64",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -442.80280801,
"energy_per_atom": -2.7675175500624998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.80280801,
"band_gap": 0.1646999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.044000Z",
"spacegroup": 133
}
]
}