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{
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{
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{
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{
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"structure_string": "Nb15 Ir1 S32\n1.0\n8.995527 0.000000 0.000000\n-1.334549 8.916337 0.000000\n-3.842974 -4.436277 12.314901\nNb Ir S\n15 1 32\ndirect\n0.013531 0.022566 0.001942 Nb\n0.732103 0.251924 0.998626 Nb\n0.001915 0.473882 0.502613 Nb\n0.374191 0.133762 0.998827 Nb\n0.724640 0.754676 0.499747 Nb\n0.499315 0.490527 0.000026 Nb\n0.140524 0.370656 0.000280 Nb\n0.244778 0.722311 0.998479 Nb\n0.499841 0.030032 0.498642 Nb\n0.861143 0.601278 0.997442 Nb\n0.112839 0.866969 0.502774 Nb\n0.251456 0.250750 0.498586 Nb\n0.884385 0.113105 0.499932 Nb\n0.627316 0.899197 0.000718 Nb\n0.611990 0.395388 0.499242 Nb\n0.397977 0.612234 0.500328 Ir\n0.643987 0.152392 0.131354 S\n0.734303 0.485612 0.380037 S\n0.399734 0.397877 0.132086 S\n0.651230 0.653023 0.635772 S\n0.731054 0.983903 0.874096 S\n0.017640 0.274462 0.124266 S\n0.467537 0.732252 0.376166 S\n0.127390 0.605480 0.388764 S\n0.142315 0.639203 0.125849 S\n0.394528 0.875975 0.608055 S\n0.224964 0.980702 0.374915 S\n0.473441 0.225579 0.866464 S\n0.768169 0.521627 0.131632 S\n0.012720 0.764358 0.620869 S\n0.891550 0.891525 0.115424 S\n0.104915 0.101486 0.866981 S\n0.154239 0.141568 0.625970 S\n0.848926 0.844694 0.372734 S\n0.519256 0.769059 0.121005 S\n0.974345 0.221732 0.369644 S\n0.228623 0.470356 0.867092 S\n0.766593 0.026192 0.626107 S\n0.895522 0.391269 0.625022 S\n0.607745 0.112385 0.376476 S\n0.854864 0.348456 0.874720 S\n0.981984 0.731830 0.883803 S\n0.268703 0.014563 0.120513 S\n0.524560 0.281219 0.630885 S\n0.351637 0.353255 0.367941 S\n0.605421 0.609162 0.879403 S\n0.278959 0.525563 0.623033 S\n0.353480 0.854230 0.878997 S\n",
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{
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"structure_string": "Hf4 Co4 As4\n1.0\n3.824305 0.000000 0.000000\n0.000000 6.472057 0.000000\n0.000000 0.000000 7.259432\nHf Co As\n4 4 4\ndirect\n0.250000 0.520106 0.186986 Hf\n0.750000 0.479894 0.813014 Hf\n0.250000 0.020106 0.313014 Hf\n0.750000 0.979894 0.686986 Hf\n0.250000 0.638873 0.563677 Co\n0.750000 0.361127 0.436323 Co\n0.250000 0.138873 0.936323 Co\n0.750000 0.861127 0.063677 Co\n0.750000 0.732149 0.384221 As\n0.250000 0.267851 0.615779 As\n0.750000 0.232149 0.115779 As\n0.250000 0.767851 0.884221 As\n",
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{
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"structure_string": "Cs6 Sb10 Se18\n1.0\n13.300287 4.897387 0.000000\n-13.300287 4.897387 0.000000\n0.000000 2.754505 9.378393\nCs Sb Se\n6 10 18\ndirect\n0.415925 0.584075 0.500000 Cs\n0.584075 0.415925 0.500000 Cs\n0.012338 0.443817 0.241184 Cs\n0.443817 0.012338 0.241184 Cs\n0.987662 0.556183 0.758816 Cs\n0.556183 0.987662 0.758816 Cs\n0.037407 0.281343 0.840463 Sb\n0.281343 0.037407 0.840463 Sb\n0.962593 0.718657 0.159537 Sb\n0.718657 0.962593 0.159537 Sb\n0.422603 0.577397 0.000000 Sb\n0.577397 0.422603 0.000000 Sb\n0.927136 0.072864 0.500000 Sb\n0.072864 0.927136 0.500000 Sb\n0.132873 0.132873 0.108963 Sb\n0.867127 0.867127 0.891037 Sb\n0.999771 0.315372 0.596423 Se\n0.315372 0.999771 0.596423 Se\n0.000229 0.684628 0.403577 Se\n0.684628 0.000229 0.403577 Se\n0.246770 0.562384 0.847896 Se\n0.562384 0.246770 0.847896 Se\n0.753230 0.437616 0.152104 Se\n0.437616 0.753230 0.152104 Se\n0.124792 0.124792 0.629879 Se\n0.875208 0.875208 0.370121 Se\n0.372288 0.372288 0.871801 Se\n0.627712 0.627712 0.128199 Se\n0.806709 0.193291 0.000000 Se\n0.193291 0.806709 0.000000 Se\n0.152811 0.305339 0.226297 Se\n0.305339 0.152811 0.226297 Se\n0.847189 0.694661 0.773703 Se\n0.694661 0.847189 0.773703 Se\n",
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{
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{
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{
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"structure_string": "Ba4 Zn8 H64 O44\n1.0\n0.019328 0.000000 6.270967\n11.103491 0.000000 -1.870759\n0.000000 16.297104 0.000000\nBa Zn H O\n4 8 64 44\ndirect\n0.710159 0.346050 0.021908 Ba\n0.789841 0.653950 0.521908 Ba\n0.289841 0.653950 0.978092 Ba\n0.210159 0.346050 0.478092 Ba\n0.540166 0.727894 0.207695 Zn\n0.959834 0.272106 0.707695 Zn\n0.459834 0.272106 0.792305 Zn\n0.040166 0.727894 0.292305 Zn\n0.503183 0.248912 0.291678 Zn\n0.996817 0.751088 0.791678 Zn\n0.496817 0.751088 0.708322 Zn\n0.003183 0.248912 0.208322 Zn\n0.666707 0.105522 0.758296 H\n0.833293 0.894478 0.258296 H\n0.333293 0.894478 0.241704 H\n0.166707 0.105522 0.741704 H\n0.606135 0.534579 0.250414 H\n0.893865 0.465421 0.750414 H\n0.393865 0.465421 0.749586 H\n0.106135 0.534579 0.249586 H\n0.687463 0.808375 0.081592 H\n0.812537 0.191625 0.581592 H\n0.312537 0.191625 0.918408 H\n0.187463 0.808375 0.418408 H\n0.796680 0.407006 0.231834 H\n0.703320 0.592994 0.731834 H\n0.203320 0.592994 0.768166 H\n0.296680 0.407006 0.268166 H\n0.594979 0.056368 0.255619 H\n0.905021 0.943632 0.755619 H\n0.405021 0.943632 0.744381 H\n0.094979 0.056368 0.244381 H\n0.660735 0.224744 0.426224 H\n0.839265 0.775256 0.926224 H\n0.339265 0.775256 0.573776 H\n0.160735 0.224744 0.073776 H\n0.751902 0.399898 0.408381 H\n0.748098 0.600102 0.908381 H\n0.248098 0.600102 0.591619 H\n0.251902 0.399898 0.091619 H\n0.908925 0.500238 0.356525 H\n0.591075 0.499762 0.856525 H\n0.091075 0.499762 0.643475 H\n0.408925 0.500238 0.143475 H\n0.938559 0.571652 0.143237 H\n0.561441 0.428348 0.643237 H\n0.061441 0.428348 0.856763 H\n0.438559 0.571652 0.356763 H\n0.803185 0.636647 0.081175 H\n0.696815 0.363353 0.581175 H\n0.196815 0.363353 0.918825 H\n0.303185 0.636647 0.418825 H\n0.929214 0.090986 0.932801 H\n0.570786 0.909014 0.432801 H\n0.070786 0.909014 0.067199 H\n0.429214 0.090986 0.567199 H\n0.755233 0.144640 0.881962 H\n0.744767 0.855360 0.381962 H\n0.244767 0.855360 0.118038 H\n0.255233 0.144640 0.618038 H\n0.941975 0.114923 0.348453 H\n0.558025 0.885077 0.848453 H\n0.058025 0.885077 0.651547 H\n0.441975 0.114923 0.151547 H\n0.885380 0.053653 0.432392 H\n0.614620 0.946347 0.932392 H\n0.114620 0.946347 0.567608 H\n0.385380 0.053653 0.067608 H\n0.875546 0.014526 0.145719 H\n0.624454 0.985474 0.645719 H\n0.124454 0.985474 0.854281 H\n0.375546 0.014526 0.354281 H\n0.791584 0.034148 0.055745 H\n0.708416 0.965852 0.555745 H\n0.208416 0.965852 0.944255 H\n0.291584 0.034148 0.444255 H\n0.716978 0.187467 0.778724 O\n0.783022 0.812533 0.278724 O\n0.283023 0.812533 0.221276 O\n0.216977 0.187467 0.721276 O\n0.963857 0.559299 0.252052 O\n0.536143 0.440701 0.752052 O\n0.036143 0.440701 0.747948 O\n0.463857 0.559299 0.247948 O\n0.613409 0.725726 0.090686 O\n0.886591 0.274274 0.590686 O\n0.386591 0.274274 0.909314 O\n0.113409 0.725726 0.409314 O\n0.736039 0.323821 0.215454 O\n0.763961 0.676179 0.715454 O\n0.263961 0.676179 0.784546 O\n0.236039 0.323821 0.284546 O\n0.948117 0.075157 0.240638 O\n0.551883 0.924843 0.740638 O\n0.051883 0.924843 0.759362 O\n0.448117 0.075157 0.259362 O\n0.569901 0.282019 0.407726 O\n0.930099 0.717981 0.907726 O\n0.430098 0.717981 0.592274 O\n0.069902 0.282019 0.092274 O\n0.877471 0.469513 0.413154 O\n0.622529 0.530487 0.913154 O\n0.122529 0.530487 0.586846 O\n0.377471 0.469513 0.086846 O\n0.911778 0.578974 0.083191 O\n0.588222 0.421026 0.583191 O\n0.088222 0.421026 0.916809 O\n0.411778 0.578974 0.416809 O\n0.786041 0.117369 0.938666 O\n0.713959 0.882631 0.438666 O\n0.213959 0.882631 0.061334 O\n0.286041 0.117369 0.561334 O\n0.941642 0.132818 0.408478 O\n0.558358 0.867182 0.908478 O\n0.058358 0.867182 0.591522 O\n0.441642 0.132818 0.091522 O\n0.160883 0.026385 0.908642 O\n0.339117 0.973615 0.408642 O\n0.839117 0.973615 0.091358 O\n0.660883 0.026385 0.591358 O\n",
"nsites": 120,
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"elements": [
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"H",
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],
"chemical_system": "Ba-H-O-Zn",
"density": 2.6926970286168013,
"density_atomic": 0.10569423072022066,
"volume": 1135.3505218051837,
"volume_molar": 5.697700545208555,
"formula_full": "Ba4 Zn8 H64 O44",
"formula_reduced": "BaZn2H16O11",
"formula_anonymous": "AB2C11D16",
"energy": -629.2844341599999,
"energy_per_atom": -5.2440369513333325,
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"energy_uncorrected": -599.05643416,
"band_gap": 3.5073,
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"is_magnetic": false,
"total_magnetization": 0.0015793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.251000Z",
"spacegroup": 14
},
{
"id": "mp-755205",
"created_at": "2022-09-04T14:47:38.895581Z",
"structure_string": "Zr8 N8 O4\n1.0\n1.753189 6.508505 0.000000\n-1.753189 6.508505 0.000000\n0.000000 5.651739 10.765721\nZr N O\n8 8 4\ndirect\n0.368590 0.368590 0.650498 Zr\n0.881019 0.881019 0.392842 Zr\n0.631257 0.631257 0.850205 Zr\n0.876601 0.876601 0.900316 Zr\n0.124949 0.124949 0.596570 Zr\n0.123299 0.123299 0.112090 Zr\n0.377434 0.377434 0.137993 Zr\n0.623326 0.623326 0.356089 Zr\n0.684652 0.684652 0.491162 N\n0.182630 0.182630 0.244539 N\n0.317867 0.317867 0.003544 N\n0.822092 0.822092 0.761024 N\n0.994672 0.994672 0.500143 N\n0.174929 0.174929 0.740496 N\n0.497203 0.497203 0.253164 N\n0.996764 0.996764 0.004346 N\n0.824690 0.824690 0.254184 O\n0.500101 0.500101 0.747759 O\n0.674613 0.674613 0.999016 O\n0.322547 0.322547 0.504022 O\n",
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},
{
"id": "mp-1028296",
"created_at": "2022-09-04T14:47:39.882366Z",
"structure_string": "Mg14 V1 Ga1\n1.0\n6.271336 0.000000 0.000000\n-3.135668 5.431136 -0.000000\n-0.000000 0.000000 10.292550\nMg V Ga\n14 1 1\ndirect\n0.167952 0.833975 0.125000 Mg\n0.165863 0.832931 0.625000 Mg\n0.666025 0.332048 0.125000 Mg\n0.667069 0.334137 0.625000 Mg\n0.666025 0.833975 0.125000 Mg\n0.667069 0.832931 0.625000 Mg\n0.330286 0.169714 0.374303 Mg\n0.330286 0.169714 0.875697 Mg\n0.330286 0.660574 0.374303 Mg\n0.330286 0.660574 0.875697 Mg\n0.839426 0.169714 0.374303 Mg\n0.839426 0.169714 0.875697 Mg\n0.833333 0.666667 0.375148 Mg\n0.833333 0.666667 0.874852 Mg\n0.166667 0.333333 0.125000 V\n0.166667 0.333333 0.625000 Ga\n",
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}
]
}