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{
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"structure_string": "K20 Li2 Zr12 H8 O4 F70\n1.0\n7.661713 0.000000 0.000000\n0.000000 11.245528 0.000000\n-2.669702 0.000000 20.653114\nK Li Zr H O F\n20 2 12 8 4 70\ndirect\n0.255454 0.669419 0.007508 K\n0.744546 0.169419 0.992492 K\n0.884635 0.671889 0.283783 K\n0.115365 0.171889 0.716217 K\n0.220572 0.688604 0.456659 K\n0.779428 0.188604 0.543341 K\n0.713386 0.671698 0.734211 K\n0.286614 0.171698 0.265789 K\n0.794447 0.821860 0.050609 K\n0.205553 0.321860 0.949391 K\n0.494048 0.866461 0.878232 K\n0.505952 0.366461 0.121768 K\n0.173482 0.822416 0.712376 K\n0.826518 0.322416 0.287624 K\n0.807400 0.842144 0.553291 K\n0.192600 0.342144 0.446709 K\n0.538910 0.881550 0.368941 K\n0.461090 0.381550 0.631059 K\n0.233003 0.824614 0.192006 K\n0.766997 0.324614 0.807994 K\n0.986538 0.669889 0.870363 Li\n0.013462 0.169889 0.129637 Li\n0.010961 0.469118 0.128328 Zr\n0.989039 0.969118 0.871672 Zr\n0.700088 0.526794 0.946840 Zr\n0.299912 0.026794 0.053160 Zr\n0.276909 0.518361 0.798725 Zr\n0.723091 0.018361 0.201275 Zr\n0.376736 0.529051 0.298555 Zr\n0.623264 0.029051 0.701445 Zr\n0.002268 0.506892 0.605966 Zr\n0.997732 0.006892 0.394034 Zr\n0.706623 0.516363 0.447982 Zr\n0.293377 0.016363 0.552018 Zr\n0.440041 0.730458 0.601709 H\n0.559959 0.230458 0.398291 H\n0.535063 0.621653 0.574003 H\n0.464937 0.121653 0.425997 H\n0.529100 0.648403 0.162308 H\n0.470900 0.148403 0.837692 H\n0.637480 0.614024 0.106213 H\n0.362520 0.114024 0.893787 H\n0.548490 0.682303 0.607785 O\n0.451510 0.182303 0.392215 O\n0.528678 0.652034 0.114683 O\n0.471322 0.152034 0.885317 O\n0.804222 0.524710 0.051279 F\n0.195778 0.024710 0.948721 F\n0.197900 0.538594 0.209815 F\n0.802100 0.038594 0.790185 F\n0.176556 0.458776 0.059280 F\n0.823444 0.958776 0.940720 F\n0.832625 0.490949 0.193726 F\n0.167375 0.990949 0.806274 F\n0.157168 0.324735 0.167305 F\n0.842832 0.824735 0.832695 F\n0.858499 0.318206 0.101420 F\n0.141501 0.818206 0.898580 F\n0.026032 0.652326 0.120282 F\n0.973968 0.152326 0.879718 F\n0.487546 0.465484 0.873662 F\n0.512454 0.965484 0.126338 F\n0.557330 0.677852 0.956354 F\n0.442670 0.177852 0.043646 F\n0.839880 0.373659 0.939383 F\n0.160120 0.873659 0.060617 F\n0.523454 0.435246 0.994964 F\n0.476546 0.935246 0.005036 F\n0.910265 0.646791 0.960740 F\n0.089735 0.146791 0.039260 F\n0.774292 0.560485 0.854881 F\n0.225708 0.060485 0.145119 F\n0.188701 0.518285 0.692964 F\n0.811299 0.018285 0.307036 F\n0.407536 0.675029 0.793194 F\n0.592464 0.175029 0.206806 F\n0.139344 0.361353 0.797275 F\n0.860656 0.861353 0.202725 F\n0.473591 0.440197 0.752699 F\n0.526409 0.940197 0.247301 F\n0.188673 0.545526 0.888480 F\n0.811327 0.045526 0.111520 F\n0.057252 0.630660 0.781926 F\n0.942748 0.130660 0.218074 F\n0.651105 0.553514 0.342011 F\n0.348895 0.053514 0.657989 F\n0.417060 0.494010 0.401143 F\n0.582940 0.994010 0.598857 F\n0.254951 0.681649 0.325343 F\n0.745049 0.181649 0.674657 F\n0.485608 0.386372 0.260346 F\n0.514392 0.886372 0.739654 F\n0.493024 0.648551 0.240107 F\n0.506976 0.148551 0.759893 F\n0.167686 0.424615 0.315088 F\n0.832314 0.924615 0.684912 F\n0.851153 0.612564 0.529327 F\n0.148847 0.112564 0.470673 F\n0.897276 0.403323 0.520256 F\n0.102724 0.903323 0.479744 F\n0.796668 0.462128 0.653480 F\n0.203332 0.962128 0.346520 F\n0.212909 0.536130 0.556561 F\n0.787091 0.036130 0.443439 F\n0.981647 0.677572 0.638606 F\n0.018353 0.177572 0.361394 F\n0.097316 0.336003 0.623369 F\n0.902684 0.836003 0.376631 F\n0.947078 0.545436 0.417163 F\n0.052922 0.045436 0.582837 F\n0.563994 0.464396 0.519920 F\n0.436006 0.964396 0.480080 F\n0.708357 0.346917 0.409767 F\n0.291643 0.846917 0.590233 F\n0.596176 0.684251 0.445920 F\n0.403824 0.184251 0.554080 F\n",
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"volume_molar": 8.4418061835992,
"formula_full": "Ca6 Mn1 Si6 Pb2 S2 O32",
"formula_reduced": "Ca6MnSi6Pb2(SO16)2",
"formula_anonymous": "AB2C2D6E6F32",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.277000Z",
"spacegroup": 12
},
{
"id": "mp-849783",
"created_at": "2022-09-04T14:40:17.823365Z",
"structure_string": "Te4 H56 C12 S12 N24 F16\n1.0\n20.946923 0.000000 0.000000\n0.000000 6.238261 0.000000\n0.000000 1.162657 11.472543\nTe H C S N F\n4 56 12 12 24 16\ndirect\n0.093286 0.874011 0.956202 Te\n0.406714 0.874011 0.456202 Te\n0.593286 0.125989 0.543798 Te\n0.906714 0.125989 0.043798 Te\n0.976449 0.965934 0.613047 H\n0.851154 0.972891 0.505309 H\n0.523551 0.965934 0.113047 H\n0.648846 0.972891 0.005309 H\n0.496578 0.762785 0.930934 H\n0.646745 0.807287 0.716245 H\n0.301266 0.805126 0.788332 H\n0.131560 0.757329 0.541178 H\n0.877229 0.896983 0.729588 H\n0.650391 0.721316 0.866222 H\n0.003422 0.762785 0.430934 H\n0.853255 0.807287 0.216245 H\n0.198734 0.805126 0.288332 H\n0.811359 0.696788 0.822919 H\n0.368440 0.757329 0.041178 H\n0.622771 0.896983 0.229588 H\n0.849609 0.721316 0.366222 H\n0.836617 0.601369 0.982874 H\n0.688641 0.696788 0.322919 H\n0.476242 0.625927 0.636324 H\n0.663383 0.601369 0.482874 H\n0.311771 0.532433 0.831967 H\n0.917170 0.598897 0.542187 H\n0.023758 0.625927 0.136324 H\n0.489451 0.515492 0.781476 H\n0.188229 0.532433 0.331967 H\n0.989451 0.484508 0.718524 H\n0.417170 0.401103 0.957813 H\n0.582830 0.598897 0.042187 H\n0.010549 0.515492 0.281476 H\n0.811771 0.467567 0.668033 H\n0.510549 0.484508 0.218524 H\n0.976242 0.374073 0.863676 H\n0.082830 0.401103 0.457813 H\n0.688229 0.467567 0.168033 H\n0.336617 0.398631 0.517126 H\n0.523758 0.374073 0.363676 H\n0.311359 0.303212 0.677081 H\n0.163383 0.398631 0.017126 H\n0.150391 0.278684 0.633778 H\n0.377229 0.103017 0.770412 H\n0.631560 0.242671 0.958822 H\n0.188641 0.303212 0.177081 H\n0.801266 0.194874 0.711668 H\n0.146745 0.192713 0.783755 H\n0.996578 0.237215 0.569066 H\n0.349609 0.278684 0.133778 H\n0.122771 0.103017 0.270412 H\n0.868440 0.242671 0.458822 H\n0.698734 0.194874 0.211668 H\n0.353255 0.192713 0.283755 H\n0.503422 0.237215 0.069066 H\n0.351154 0.027109 0.994691 H\n0.476449 0.034066 0.886953 H\n0.148846 0.027109 0.494691 H\n0.023551 0.034066 0.386953 H\n0.138787 0.954366 0.672321 C\n0.361213 0.954366 0.172321 C\n0.474115 0.842306 0.755996 C\n0.025885 0.842306 0.255996 C\n0.308248 0.618453 0.653043 C\n0.191752 0.618453 0.153043 C\n0.808248 0.381547 0.846957 C\n0.691752 0.381547 0.346957 C\n0.974115 0.157694 0.744004 C\n0.525885 0.157694 0.244004 C\n0.638787 0.045634 0.827679 C\n0.861213 0.045634 0.327679 C\n0.950938 0.938446 0.840792 S\n0.549062 0.938446 0.340792 S\n0.302697 0.858355 0.553699 S\n0.197303 0.858355 0.053699 S\n0.129915 0.726658 0.772715 S\n0.370085 0.726658 0.272715 S\n0.629915 0.273342 0.727285 S\n0.870085 0.273342 0.227285 S\n0.802697 0.141645 0.946301 S\n0.697303 0.141645 0.446301 S\n0.450938 0.061554 0.659208 S\n0.049062 0.061554 0.159208 S\n0.482067 0.878654 0.866749 N\n0.137580 0.912507 0.561211 N\n0.648769 0.845603 0.800628 N\n0.017933 0.878654 0.366749 N\n0.362420 0.912507 0.061211 N\n0.851231 0.845603 0.300628 N\n0.304310 0.652175 0.766061 N\n0.482682 0.647268 0.722043 N\n0.812772 0.569718 0.886273 N\n0.195690 0.652175 0.266061 N\n0.017318 0.647268 0.222043 N\n0.687228 0.569718 0.386273 N\n0.312772 0.430282 0.613727 N\n0.982682 0.352732 0.777957 N\n0.804310 0.347825 0.733939 N\n0.187228 0.430282 0.113727 N\n0.517318 0.352732 0.277957 N\n0.695690 0.347825 0.233939 N\n0.148769 0.154397 0.699372 N\n0.637580 0.087493 0.938789 N\n0.982067 0.121346 0.633251 N\n0.351231 0.154397 0.199372 N\n0.862420 0.087493 0.438789 N\n0.517933 0.121346 0.133251 N\n0.839396 0.896485 0.677846 F\n0.660604 0.896485 0.177846 F\n0.636828 0.636646 0.568532 F\n0.965211 0.673575 0.575917 F\n0.863172 0.636646 0.068532 F\n0.534789 0.673575 0.075917 F\n0.371614 0.468743 0.990944 F\n0.871614 0.531257 0.509056 F\n0.128386 0.468743 0.490944 F\n0.628386 0.531257 0.009056 F\n0.465211 0.326425 0.924083 F\n0.136828 0.363354 0.931468 F\n0.034789 0.326425 0.424083 F\n0.363172 0.363354 0.431468 F\n0.339396 0.103515 0.822154 F\n0.160604 0.103515 0.322154 F\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Te",
"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Te",
"density": 1.9227702760553427,
"density_atomic": 0.08271384575649966,
"volume": 1499.144416099841,
"volume_molar": 7.2806924946139135,
"formula_full": "Te4 H56 C12 S12 N24 F16",
"formula_reduced": "TeH14C3S3(N3F2)2",
"formula_anonymous": "AB3C3D4E6F14",
"energy": -683.64060967,
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"total_magnetization": 9.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.494000Z",
"spacegroup": 14
}
]
}