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{
"id": "mp-1182737",
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"structure_string": "Cs12 Si6 S36 O126\n1.0\n17.154699 -0.000008 0.000010\n-8.577356 14.856402 0.000002\n0.000007 0.000005 12.008145\nCs Si S O\n12 6 36 126\ndirect\n0.694577 0.005918 0.418893 Cs\n0.311338 0.305425 0.418895 Cs\n0.994086 0.688653 0.418898 Cs\n0.305423 0.994082 0.581107 Cs\n0.688662 0.694575 0.581105 Cs\n0.005914 0.311347 0.581102 Cs\n0.642617 0.993238 0.922586 Cs\n0.350619 0.357385 0.922583 Cs\n0.006764 0.649377 0.922584 Cs\n0.357383 0.006762 0.077414 Cs\n0.649381 0.642615 0.077417 Cs\n0.993236 0.350623 0.077416 Cs\n1.000000 1.000000 0.209157 Si\n0.000000 0.000000 0.790843 Si\n0.333336 0.666668 0.283109 Si\n0.666664 0.333332 0.716891 Si\n0.666664 0.333332 0.281138 Si\n0.333336 0.666668 0.718862 Si\n0.808924 0.942576 0.130770 S\n0.133653 0.191077 0.130770 S\n0.057423 0.866347 0.130772 S\n0.191076 0.057424 0.869230 S\n0.866347 0.808923 0.869230 S\n0.942577 0.133653 0.869228 S\n0.827171 0.850055 0.322487 S\n0.022885 0.172829 0.322488 S\n0.149943 0.977114 0.322487 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O\n0.909753 0.981073 0.118826 O\n0.071320 0.090247 0.118827 O\n0.018927 0.928680 0.118826 O\n0.090247 0.018927 0.881174 O\n0.928680 0.909753 0.881173 O\n0.981073 0.071320 0.881174 O\n0.765782 0.908932 0.025635 O\n0.143150 0.234217 0.025635 O\n0.091068 0.856851 0.025634 O\n0.234218 0.091068 0.974365 O\n0.856850 0.765783 0.974365 O\n0.908932 0.143149 0.974366 O\n0.927096 0.907790 0.297033 O\n0.980693 0.072904 0.297034 O\n0.092210 0.019306 0.297033 O\n0.072904 0.092210 0.702967 O\n0.019307 0.927096 0.702966 O\n0.907790 0.980694 0.702967 O\n0.798061 0.890872 0.404822 O\n0.092810 0.201939 0.404823 O\n0.109128 0.907190 0.404821 O\n0.201939 0.109128 0.595178 O\n0.907190 0.798061 0.595177 O\n0.890872 0.092810 0.595179 O\n0.779043 0.848261 0.202063 O\n0.069219 0.220958 0.202063 O\n0.151739 0.930782 0.202062 O\n0.220957 0.151739 0.797937 O\n0.930781 0.779042 0.797937 O\n0.848261 0.069218 0.797938 O\n0.521459 0.112660 0.697736 O\n0.591201 0.478539 0.697736 O\n0.887333 0.408796 0.697735 O\n0.478541 0.887340 0.302264 O\n0.408799 0.521461 0.302264 O\n0.112667 0.591204 0.302265 O\n0.657904 0.246616 0.626562 O\n0.588707 0.342090 0.626563 O\n0.753379 0.411289 0.626563 O\n0.342096 0.753384 0.373438 O\n0.411293 0.657910 0.373437 O\n0.246621 0.588711 0.373437 O\n0.591472 0.105954 0.525695 O\n0.514482 0.408527 0.525695 O\n0.894041 0.485517 0.525695 O\n0.408528 0.894046 0.474305 O\n0.485518 0.591473 0.474305 O\n0.105959 0.514483 0.474305 O\n0.421908 0.744880 0.194382 O\n0.322978 0.578097 0.194380 O\n0.255124 0.677028 0.194381 O\n0.578092 0.255120 0.805618 O\n0.677022 0.421903 0.805620 O\n0.744876 0.322972 0.805619 O\n0.671894 0.121229 0.703030 O\n0.449333 0.328106 0.703032 O\n0.878768 0.550664 0.703031 O\n0.328106 0.878771 0.296970 O\n0.550667 0.671894 0.296968 O\n0.121232 0.449336 0.296969 O\n0.447858 0.880497 0.095974 O\n0.432641 0.552142 0.095972 O\n0.119506 0.567362 0.095974 O\n0.552142 0.119503 0.904026 O\n0.567359 0.447858 0.904028 O\n0.880494 0.432638 0.904026 O\n0.575404 0.869077 0.172640 O\n0.293674 0.424600 0.172641 O\n0.130928 0.706328 0.172643 O\n0.424596 0.130923 0.827360 O\n0.706326 0.575400 0.827359 O\n0.869072 0.293672 0.827357 O\n0.803556 0.757968 0.336241 O\n0.954412 0.196445 0.336244 O\n0.242032 0.045588 0.336241 O\n0.196444 0.242032 0.663759 O\n0.045588 0.803555 0.663756 O\n0.757968 0.954412 0.663759 O\n0.578005 0.258812 0.371914 O\n0.680802 0.421991 0.371914 O\n0.741184 0.319193 0.371915 O\n0.421995 0.741188 0.628086 O\n0.319198 0.578009 0.628086 O\n0.258816 0.680807 0.628085 O\n0.348755 0.757909 0.805876 O\n0.409159 0.651251 0.805876 O\n0.242096 0.590846 0.805877 O\n0.651245 0.242091 0.194124 O\n0.590841 0.348749 0.194124 O\n0.757904 0.409154 0.194123 O\n0.434173 0.184248 0.465352 O\n0.750074 0.565823 0.465352 O\n0.815750 0.249926 0.465352 O\n0.565827 0.815752 0.534648 O\n0.249926 0.434177 0.534648 O\n0.184250 0.750074 0.534648 O\n0.459225 0.113579 0.299373 O\n0.654353 0.540773 0.299372 O\n0.886417 0.345648 0.299373 O\n0.540775 0.886421 0.700627 O\n0.345647 0.459227 0.700628 O\n0.113583 0.654352 0.700627 O\n0.443319 0.251161 0.285775 O\n0.807840 0.556675 0.285777 O\n0.748836 0.192160 0.285776 O\n0.556681 0.748839 0.714225 O\n0.192160 0.443325 0.714223 O\n0.251164 0.807840 0.714224 O\n0.361390 0.901506 0.850524 O\n0.540119 0.638612 0.850525 O\n0.098498 0.459887 0.850523 O\n0.638610 0.098494 0.149476 O\n0.459881 0.361388 0.149475 O\n0.901502 0.540113 0.149477 O\n0.228983 0.760230 0.915385 O\n0.531252 0.771020 0.915386 O\n0.239770 0.468750 0.915385 O\n0.771017 0.239770 0.084615 O\n0.468748 0.228980 0.084614 O\n0.760230 0.531250 0.084615 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Cs",
"Si",
"S",
"O"
],
"chemical_system": "Cs-O-S-Si",
"density": 2.676974604736693,
"density_atomic": 0.05881660516876427,
"volume": 3060.3602415256805,
"volume_molar": 10.238844528208471,
"formula_full": "Cs12 Si6 S36 O126",
"formula_reduced": "Cs2Si(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1172.78860131,
"energy_per_atom": -6.5154922295,
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"energy_uncorrected": -1086.22660131,
"band_gap": 5.2785,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.775000Z",
"spacegroup": 147
},
{
"id": "mp-1203379",
"created_at": "2022-09-04T14:41:21.373902Z",
"structure_string": "Sb16 Cl56 O48\n1.0\n21.955004 0.000000 0.000000\n0.000000 9.858171 0.000000\n0.000000 9.635760 14.142173\nSb Cl O\n16 56 48\ndirect\n0.701512 0.167045 0.217909 Sb\n0.798488 0.167045 0.717909 Sb\n0.298488 0.832955 0.782091 Sb\n0.201512 0.832955 0.282091 Sb\n0.679800 0.857526 0.202595 Sb\n0.820200 0.857526 0.702595 Sb\n0.320200 0.142474 0.797405 Sb\n0.179800 0.142474 0.297405 Sb\n0.561718 0.873180 0.850260 Sb\n0.938282 0.873180 0.350260 Sb\n0.438282 0.126820 0.149740 Sb\n0.061718 0.126820 0.649740 Sb\n0.536441 0.106371 0.626862 Sb\n0.963559 0.106371 0.126862 Sb\n0.463559 0.893629 0.373138 Sb\n0.036441 0.893629 0.873138 Sb\n0.719676 0.024869 0.380799 Cl\n0.780324 0.024869 0.880799 Cl\n0.280324 0.975131 0.619201 Cl\n0.219676 0.975131 0.119201 Cl\n0.787018 0.338012 0.170292 Cl\n0.712982 0.338012 0.670292 Cl\n0.212982 0.661988 0.829708 Cl\n0.287018 0.661988 0.329708 Cl\n0.629417 0.348587 0.209926 Cl\n0.870583 0.348587 0.709926 Cl\n0.370583 0.651413 0.790074 Cl\n0.129417 0.651413 0.290074 Cl\n0.689649 0.641176 0.361678 Cl\n0.810351 0.641176 0.861678 Cl\n0.310351 0.358824 0.638322 Cl\n0.189649 0.358824 0.138322 Cl\n0.746242 0.753315 0.142035 Cl\n0.753758 0.753315 0.642035 Cl\n0.253758 0.246685 0.857965 Cl\n0.246242 0.246685 0.357965 Cl\n0.588932 0.769311 0.173805 Cl\n0.911068 0.769311 0.673805 Cl\n0.411068 0.230689 0.826195 Cl\n0.088932 0.230689 0.326195 Cl\n0.579609 0.075675 0.879116 Cl\n0.920391 0.075675 0.379116 Cl\n0.420391 0.924325 0.120884 Cl\n0.079609 0.924325 0.620884 Cl\n0.491127 0.722059 0.971719 Cl\n0.008873 0.722059 0.471719 Cl\n0.508873 0.277941 0.028281 Cl\n0.991127 0.277941 0.528281 Cl\n0.647976 0.715825 0.930292 Cl\n0.852024 0.715825 0.430292 Cl\n0.352024 0.284175 0.069708 Cl\n0.147976 0.284175 0.569708 Cl\n0.548718 0.362077 0.605674 Cl\n0.951282 0.362077 0.105674 Cl\n0.451282 0.637923 0.394326 Cl\n0.048718 0.637923 0.894326 Cl\n0.599235 0.163410 0.501554 Cl\n0.900765 0.163410 0.001554 Cl\n0.400765 0.836590 0.498446 Cl\n0.099235 0.836590 0.998446 Cl\n0.442983 0.166789 0.548090 Cl\n0.057017 0.166789 0.048090 Cl\n0.557017 0.833211 0.451910 Cl\n0.942983 0.833211 0.951910 Cl\n0.691676 0.243656 0.998510 Cl\n0.808324 0.243656 0.498510 Cl\n0.308324 0.756344 0.001490 Cl\n0.191676 0.756344 0.501490 Cl\n0.548847 0.694722 0.727887 Cl\n0.951153 0.694722 0.227887 Cl\n0.451153 0.305278 0.272113 Cl\n0.048847 0.305278 0.772113 Cl\n0.745105 0.999763 0.204998 O\n0.754895 0.999763 0.704998 O\n0.254895 0.000237 0.795002 O\n0.245105 0.000237 0.295002 O\n0.637321 0.005085 0.233044 O\n0.862679 0.005085 0.733044 O\n0.362679 0.994915 0.766956 O\n0.137321 0.994915 0.266956 O\n0.665663 0.071290 0.048312 O\n0.834337 0.071290 0.548312 O\n0.334337 0.928710 0.951688 O\n0.165663 0.928710 0.451688 O\n0.679094 0.303033 0.062557 O\n0.820906 0.303033 0.562557 O\n0.320906 0.696967 0.937443 O\n0.179094 0.696967 0.437443 O\n0.657068 0.345696 0.914612 O\n0.842932 0.345696 0.414612 O\n0.342932 0.654304 0.085388 O\n0.157068 0.654304 0.585388 O\n0.755519 0.242660 0.984241 O\n0.744481 0.242660 0.484241 O\n0.244481 0.757340 0.015759 O\n0.255519 0.757340 0.515759 O\n0.495136 0.004349 0.754104 O\n0.004864 0.004349 0.254104 O\n0.504864 0.995651 0.245896 O\n0.995136 0.995651 0.745896 O\n0.603757 0.997614 0.723417 O\n0.896243 0.997614 0.223417 O\n0.396243 0.002386 0.276583 O\n0.103757 0.002386 0.776583 O\n0.520265 0.858122 0.651201 O\n0.979735 0.858122 0.151201 O\n0.479735 0.141878 0.348799 O\n0.020265 0.141878 0.848799 O\n0.541225 0.678650 0.821311 O\n0.958775 0.678650 0.321311 O\n0.458775 0.321350 0.178689 O\n0.041225 0.321350 0.678689 O\n0.611635 0.691660 0.708344 O\n0.888365 0.691660 0.208344 O\n0.388365 0.308340 0.291656 O\n0.111635 0.308340 0.791656 O\n0.512897 0.568857 0.733846 O\n0.987103 0.568857 0.233846 O\n0.487103 0.431143 0.266154 O\n0.012897 0.431143 0.766154 O\n",
"nsites": 120,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-O-Sb",
"density": 2.5505829408510707,
"density_atomic": 0.039204438010329926,
"volume": 3060.8779538781137,
"volume_molar": 15.360864906195657,
"formula_full": "Sb16 Cl56 O48",
"formula_reduced": "Sb2Cl7O6",
"formula_anonymous": "A2B6C7",
"energy": -490.45387381,
"energy_per_atom": -4.087115615083333,
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"energy_uncorrected": -457.47787381,
"band_gap": 0.0906,
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"updated_at": "2021-11-28T01:35:19.765000Z",
"spacegroup": 14
},
{
"id": "mp-863290",
"created_at": "2022-09-04T14:47:22.776920Z",
"structure_string": "Rb20 Fe12 S24 O120\n1.0\n14.640128 0.000000 -0.727763\n0.000000 16.323667 0.000000\n-0.188938 0.000000 12.818059\nRb Fe S O\n20 12 24 120\ndirect\n0.475779 0.747653 0.742517 Rb\n0.975779 0.752347 0.242517 Rb\n0.524221 0.252347 0.257483 Rb\n0.024221 0.247653 0.757483 Rb\n0.691849 0.903791 0.923781 Rb\n0.191849 0.596209 0.423781 Rb\n0.308151 0.096209 0.076219 Rb\n0.808151 0.403791 0.576219 Rb\n0.687509 0.606643 0.936961 Rb\n0.187509 0.893357 0.436961 Rb\n0.312491 0.393357 0.063039 Rb\n0.812491 0.106643 0.563039 Rb\n0.628059 0.569175 0.338876 Rb\n0.128059 0.930825 0.838876 Rb\n0.371941 0.430825 0.661124 Rb\n0.871941 0.069175 0.161124 Rb\n0.628416 0.935426 0.341554 Rb\n0.128416 0.564574 0.841554 Rb\n0.371584 0.064574 0.658446 Rb\n0.871584 0.435426 0.158446 Rb\n0.273245 0.750124 0.984649 Fe\n0.773245 0.749876 0.484649 Fe\n0.726755 0.249876 0.015351 Fe\n0.226755 0.250124 0.515351 Fe\n0.403053 0.857595 0.166496 Fe\n0.903053 0.642405 0.666496 Fe\n0.596947 0.142405 0.833504 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{
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"created_at": "2022-09-04T14:47:21.474868Z",
"structure_string": "Cr8 Hg8 H144 N48 Cl40\n1.0\n14.120443 -0.000000 8.152441\n4.706814 13.312881 8.152441\n0.000000 0.000000 16.304883\nH N Cl Cr Hg\n144 48 40 8 8\ndirect\n0.997433 0.927359 0.187090 H\n0.572641 0.312910 0.111882 H\n0.111882 0.502567 0.572641 H\n0.572641 0.111882 0.502567 H\n0.312910 0.502567 0.111882 H\n0.312910 0.111882 0.572641 H\n0.111882 0.312910 0.502567 H\n0.187090 0.997433 0.927359 H\n0.927359 0.187090 0.997433 H\n0.388118 0.997433 0.187090 H\n0.927359 0.388118 0.187090 H\n0.388118 0.927359 0.997433 H\n0.187090 0.927359 0.388118 H\n0.997433 0.187090 0.388118 H\n0.997433 0.388118 0.927359 H\n0.111882 0.572641 0.312910 H\n0.502567 0.111882 0.312910 H\n0.502567 0.572641 0.111882 H\n0.572641 0.502567 0.312910 H\n0.312910 0.572641 0.502567 H\n0.502567 0.312910 0.572641 H\n0.187090 0.388118 0.997433 H\n0.388118 0.187090 0.927359 H\n0.927359 0.997433 0.388118 H\n0.002567 0.072641 0.812910 H\n0.427359 0.687090 0.888118 H\n0.888118 0.497433 0.427359 H\n0.427359 0.888118 0.497433 H\n0.687090 0.497433 0.888118 H\n0.687090 0.888118 0.427359 H\n0.888118 0.687090 0.497433 H\n0.812910 0.002567 0.072641 H\n0.072641 0.812910 0.002567 H\n0.611882 0.002567 0.812910 H\n0.072641 0.611882 0.812910 H\n0.611882 0.072641 0.002567 H\n0.812910 0.072641 0.611882 H\n0.002567 0.812910 0.611882 H\n0.002567 0.611882 0.072641 H\n0.888118 0.427359 0.687090 H\n0.497433 0.888118 0.687090 H\n0.497433 0.427359 0.888118 H\n0.427359 0.497433 0.687090 H\n0.687090 0.427359 0.497433 H\n0.497433 0.687090 0.427359 H\n0.812910 0.611882 0.002567 H\n0.611882 0.812910 0.072641 H\n0.072641 0.002567 0.611882 H\n0.880718 0.979214 0.188897 H\n0.520786 0.311103 0.048829 H\n0.048829 0.619282 0.520786 H\n0.520786 0.048829 0.619282 H\n0.311103 0.619282 0.048829 H\n0.311103 0.048829 0.520786 H\n0.048829 0.311103 0.619282 H\n0.188897 0.880718 0.979214 H\n0.979214 0.188897 0.880718 H\n0.451171 0.880718 0.188897 H\n0.979214 0.451171 0.188897 H\n0.451171 0.979214 0.880718 H\n0.188897 0.979214 0.451171 H\n0.880718 0.188897 0.451171 H\n0.880718 0.451171 0.979214 H\n0.048829 0.520786 0.311103 H\n0.619282 0.048829 0.311103 H\n0.619282 0.520786 0.048829 H\n0.520786 0.619282 0.311103 H\n0.311103 0.520786 0.619282 H\n0.619282 0.311103 0.520786 H\n0.188897 0.451171 0.880718 H\n0.451171 0.188897 0.979214 H\n0.979214 0.880718 0.451171 H\n0.119282 0.020786 0.811103 H\n0.479214 0.688897 0.951171 H\n0.951171 0.380718 0.479214 H\n0.479214 0.951171 0.380718 H\n0.688897 0.380718 0.951171 H\n0.688897 0.951171 0.479214 H\n0.951171 0.688897 0.380718 H\n0.811103 0.119282 0.020786 H\n0.020786 0.811103 0.119282 H\n0.548829 0.119282 0.811103 H\n0.020786 0.548829 0.811103 H\n0.548829 0.020786 0.119282 H\n0.811103 0.020786 0.548829 H\n0.119282 0.811103 0.548829 H\n0.119282 0.548829 0.020786 H\n0.951171 0.479214 0.688897 H\n0.380718 0.951171 0.688897 H\n0.380718 0.479214 0.951171 H\n0.479214 0.380718 0.688897 H\n0.688897 0.479214 0.380718 H\n0.380718 0.688897 0.479214 H\n0.811103 0.548829 0.119282 H\n0.548829 0.811103 0.020786 H\n0.020786 0.119282 0.548829 H\n0.943116 0.051164 0.159465 H\n0.448836 0.340535 0.153746 H\n0.153746 0.556884 0.448836 H\n0.448836 0.153746 0.556884 H\n0.340535 0.556884 0.153746 H\n0.340535 0.153746 0.448836 H\n0.153746 0.340535 0.556884 H\n0.159465 0.943116 0.051164 H\n0.051164 0.159465 0.943116 H\n0.346254 0.943116 0.159465 H\n0.051164 0.346254 0.159465 H\n0.346254 0.051164 0.943116 H\n0.159465 0.051164 0.346254 H\n0.943116 0.159465 0.346254 H\n0.943116 0.346254 0.051164 H\n0.153746 0.448836 0.340535 H\n0.556884 0.153746 0.340535 H\n0.556884 0.448836 0.153746 H\n0.448836 0.556884 0.340535 H\n0.340535 0.448836 0.556884 H\n0.556884 0.340535 0.448836 H\n0.159465 0.346254 0.943116 H\n0.346254 0.159465 0.051164 H\n0.051164 0.943116 0.346254 H\n0.056884 0.948836 0.840535 H\n0.551164 0.659465 0.846254 H\n0.846254 0.443116 0.551164 H\n0.551164 0.846254 0.443116 H\n0.659465 0.443116 0.846254 H\n0.659465 0.846254 0.551164 H\n0.846254 0.659465 0.443116 H\n0.840535 0.056884 0.948836 H\n0.948836 0.840535 0.056884 H\n0.653746 0.056884 0.840535 H\n0.948836 0.653746 0.840535 H\n0.653746 0.948836 0.056884 H\n0.840535 0.948836 0.653746 H\n0.056884 0.840535 0.653746 H\n0.056884 0.653746 0.948836 H\n0.846254 0.551164 0.659465 H\n0.443116 0.846254 0.659465 H\n0.443116 0.551164 0.846254 H\n0.551164 0.443116 0.659465 H\n0.659465 0.551164 0.443116 H\n0.443116 0.659465 0.551164 H\n0.840535 0.653746 0.056884 H\n0.653746 0.840535 0.948836 H\n0.948836 0.056884 0.653746 H\n0.949713 0.989757 0.150259 N\n0.510243 0.349741 0.089729 N\n0.089729 0.550287 0.510243 N\n0.510243 0.089729 0.550287 N\n0.349741 0.550287 0.089729 N\n0.349741 0.089729 0.510243 N\n0.089729 0.349741 0.550287 N\n0.150259 0.949713 0.989757 N\n0.989757 0.150259 0.949713 N\n0.410271 0.949713 0.150259 N\n0.989757 0.410271 0.150259 N\n0.410271 0.989757 0.949713 N\n0.150259 0.989757 0.410271 N\n0.949713 0.150259 0.410271 N\n0.949713 0.410271 0.989757 N\n0.089729 0.510243 0.349741 N\n0.550287 0.089729 0.349741 N\n0.550287 0.510243 0.089729 N\n0.510243 0.550287 0.349741 N\n0.349741 0.510243 0.550287 N\n0.550287 0.349741 0.510243 N\n0.150259 0.410271 0.949713 N\n0.410271 0.150259 0.989757 N\n0.989757 0.949713 0.410271 N\n0.050287 0.010243 0.849741 N\n0.489757 0.650259 0.910271 N\n0.910271 0.449713 0.489757 N\n0.489757 0.910271 0.449713 N\n0.650259 0.449713 0.910271 N\n0.650259 0.910271 0.489757 N\n0.910271 0.650259 0.449713 N\n0.849741 0.050287 0.010243 N\n0.010243 0.849741 0.050287 N\n0.589729 0.050287 0.849741 N\n0.010243 0.589729 0.849741 N\n0.589729 0.010243 0.050287 N\n0.849741 0.010243 0.589729 N\n0.050287 0.849741 0.589729 N\n0.050287 0.589729 0.010243 N\n0.910271 0.489757 0.650259 N\n0.449713 0.910271 0.650259 N\n0.449713 0.489757 0.910271 N\n0.489757 0.449713 0.650259 N\n0.650259 0.489757 0.449713 N\n0.449713 0.650259 0.489757 N\n0.849741 0.589729 0.050287 N\n0.589729 0.849741 0.010243 N\n0.010243 0.050287 0.589729 N\n0.186982 0.186982 0.186982 Cl\n0.313018 0.313018 0.560946 Cl\n0.560946 0.313018 0.313018 Cl\n0.313018 0.560946 0.313018 Cl\n0.939054 0.186982 0.186982 Cl\n0.186982 0.939054 0.186982 Cl\n0.186982 0.186982 0.939054 Cl\n0.313018 0.313018 0.313018 Cl\n0.813018 0.813018 0.813018 Cl\n0.686982 0.686982 0.439054 Cl\n0.439054 0.686982 0.686982 Cl\n0.686982 0.439054 0.686982 Cl\n0.060946 0.813018 0.813018 Cl\n0.813018 0.060946 0.813018 Cl\n0.813018 0.813018 0.060946 Cl\n0.686982 0.686982 0.686982 Cl\n0.250000 0.419383 0.080617 Cl\n0.080617 0.419383 0.750000 Cl\n0.750000 0.250000 0.080617 Cl\n0.080617 0.750000 0.250000 Cl\n0.419383 0.250000 0.750000 Cl\n0.419383 0.750000 0.080617 Cl\n0.750000 0.419383 0.250000 Cl\n0.080617 0.250000 0.419383 Cl\n0.419383 0.080617 0.250000 Cl\n0.250000 0.080617 0.750000 Cl\n0.250000 0.750000 0.419383 Cl\n0.750000 0.080617 0.419383 Cl\n0.750000 0.580617 0.919383 Cl\n0.919383 0.580617 0.250000 Cl\n0.250000 0.750000 0.919383 Cl\n0.919383 0.250000 0.750000 Cl\n0.580617 0.750000 0.250000 Cl\n0.580617 0.250000 0.919383 Cl\n0.250000 0.580617 0.750000 Cl\n0.919383 0.750000 0.580617 Cl\n0.580617 0.919383 0.750000 Cl\n0.750000 0.919383 0.250000 Cl\n0.750000 0.250000 0.580617 Cl\n0.250000 0.919383 0.580617 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.250000 0.750000 Hg\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Hg"
],
"chemical_system": "Cl-Cr-H-Hg-N",
"density": 2.305900653181307,
"density_atomic": 0.08091212776159619,
"volume": 3065.0534952030976,
"volume_molar": 7.442815961710902,
"formula_full": "Cr8 Hg8 H144 N48 Cl40",
"formula_reduced": "CrHgH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1226.03622768,
"energy_per_atom": -4.943694466451612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.14822768,
"band_gap": 2.6626000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 23.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.628000Z",
"spacegroup": 228
},
{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 Pb\n0.754218 0.007391 0.017799 Pb\n0.245782 0.982201 0.507391 Pb\n0.245782 0.517799 0.992609 Pb\n0.245782 0.507391 0.517799 Pb\n0.245782 0.992609 0.982201 Pb\n0.004919 0.750000 0.750000 F\n0.995081 0.250000 0.250000 F\n0.504222 0.750000 0.750000 F\n0.495778 0.250000 0.250000 F\n0.749906 0.830130 0.712768 F\n0.749906 0.669870 0.787232 F\n0.749906 0.712768 0.669870 F\n0.749906 0.787232 0.830130 F\n0.250094 0.169870 0.287232 F\n0.250094 0.330130 0.212768 F\n0.250094 0.287232 0.330130 F\n0.250094 0.212768 0.169870 F\n0.259489 0.666643 0.781211 F\n0.259489 0.833357 0.718789 F\n0.259489 0.781211 0.833357 F\n0.259489 0.718789 0.666643 F\n0.740511 0.333357 0.218789 F\n0.740511 0.166643 0.281211 F\n0.740511 0.218789 0.166643 F\n0.740511 0.281211 0.333357 F\n0.000000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.753262 0.782386 0.331966 F\n0.753262 0.717614 0.168034 F\n0.753262 0.331966 0.717614 F\n0.753262 0.168034 0.782386 F\n0.246738 0.217614 0.668034 F\n0.246738 0.282386 0.831966 F\n0.246738 0.668034 0.282386 F\n0.246738 0.831966 0.217614 F\n0.753260 0.217431 0.666904 F\n0.753260 0.282569 0.833096 F\n0.753260 0.666904 0.282569 F\n0.753260 0.833096 0.217431 F\n0.246740 0.782569 0.333096 F\n0.246740 0.717431 0.166904 F\n0.246740 0.333096 0.717431 F\n0.246740 0.166904 0.782569 F\n0.500000 0.750000 0.250000 F\n0.500000 0.250000 0.750000 F\n0.161151 0.828065 0.573563 F\n0.161151 0.671935 0.926437 F\n0.161151 0.573563 0.671935 F\n0.161151 0.926437 0.828065 F\n0.838849 0.171935 0.426437 F\n0.838849 0.328065 0.073563 F\n0.838849 0.426437 0.328065 F\n0.838849 0.073563 0.171935 F\n0.168698 0.861159 0.450060 F\n0.168698 0.638841 0.049940 F\n0.168698 0.450060 0.638841 F\n0.168698 0.049940 0.861159 F\n0.831302 0.138841 0.549940 F\n0.831302 0.361159 0.950060 F\n0.831302 0.549940 0.361159 F\n0.831302 0.950060 0.138841 F\n0.826488 0.847147 0.443286 F\n0.826488 0.652853 0.056714 F\n0.826488 0.443286 0.652853 F\n0.826488 0.056714 0.847147 F\n0.173512 0.152853 0.556714 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