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{
"id": "mp-555028",
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"structure_string": "Ag1 Sb1 Te6 S16 O6 F30\n1.0\n10.820868 0.000000 0.000000\n3.610198 10.477046 0.000000\n1.193625 1.461552 11.050054\nAg Sb Te S O F\n1 1 6 16 6 30\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Sb\n0.237721 0.177395 0.029475 Te\n0.086612 0.569675 0.679605 Te\n0.762279 0.822605 0.970525 Te\n0.767310 0.346849 0.935297 Te\n0.913388 0.430325 0.320395 Te\n0.232690 0.653151 0.064703 Te\n0.479243 0.668852 0.421389 S\n0.377727 0.840142 0.325500 S\n0.622273 0.159858 0.674500 S\n0.492615 0.724007 0.709202 S\n0.410676 0.292728 0.458106 S\n0.183748 0.046731 0.502787 S\n0.203340 0.972677 0.681704 S\n0.189279 0.906314 0.399508 S\n0.400926 0.919700 0.713098 S\n0.816252 0.953269 0.497213 S\n0.796660 0.027323 0.318296 S\n0.599074 0.080300 0.286902 S\n0.507385 0.275993 0.290798 S\n0.589324 0.707272 0.541894 S\n0.520757 0.331148 0.578611 S\n0.810721 0.093686 0.600492 S\n0.110047 0.514730 0.846507 O\n0.146451 0.346565 0.063038 O\n0.924323 0.389212 0.924933 O\n0.889953 0.485270 0.153493 O\n0.075677 0.610788 0.075067 O\n0.853549 0.653435 0.936962 O\n0.093071 0.118901 0.075485 F\n0.725311 0.432407 0.779056 F\n0.665361 0.993154 0.991689 F\n0.205113 0.744670 0.908365 F\n0.139104 0.803583 0.132596 F\n0.911705 0.572747 0.684164 F\n0.288344 0.136903 0.190366 F\n0.088295 0.427253 0.315836 F\n0.144061 0.398946 0.645051 F\n0.334639 0.006846 0.008311 F\n0.794887 0.255330 0.091635 F\n0.391254 0.219907 0.981759 F\n0.860896 0.196417 0.867404 F\n0.711656 0.863097 0.809634 F\n0.616671 0.297514 0.939903 F\n0.608746 0.780093 0.018241 F\n0.971272 0.254677 0.300897 F\n0.028728 0.745323 0.699103 F\n0.383329 0.702486 0.060097 F\n0.802819 0.795669 0.133461 F\n0.274689 0.567593 0.220944 F\n0.662687 0.494758 0.001950 F\n0.077027 0.621864 0.512212 F\n0.260348 0.572088 0.661463 F\n0.197181 0.204331 0.866539 F\n0.855939 0.601054 0.354949 F\n0.906929 0.881099 0.924515 F\n0.922973 0.378136 0.487788 F\n0.337313 0.505242 0.998050 F\n0.739652 0.427912 0.338537 F\n",
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"formula_full": "Ag1 Sb1 Te6 S16 O6 F30",
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"spacegroup": 2
},
{
"id": "mp-559063",
"created_at": "2022-09-04T14:47:44.093021Z",
"structure_string": "Cs2 B2 C6 N2 O4 F18\n1.0\n6.531440 0.000000 0.000000\n-0.238007 7.909502 0.000000\n-1.247462 -0.311799 9.825233\nCs B C N O F\n2 2 6 2 4 18\ndirect\n0.990326 0.263915 0.804631 Cs\n0.009674 0.736085 0.195369 Cs\n0.617628 0.235868 0.255312 B\n0.382372 0.764132 0.744688 B\n0.254577 0.690289 0.600722 C\n0.745423 0.309711 0.399278 C\n0.569225 0.638835 0.800765 C\n0.430775 0.361165 0.199235 C\n0.475565 0.957039 0.728082 C\n0.524435 0.042961 0.271918 C\n0.220109 0.767886 0.853882 N\n0.779891 0.232114 0.146118 N\n0.140217 0.902660 0.883319 O\n0.176008 0.632512 0.907169 O\n0.823992 0.367488 0.092831 O\n0.859783 0.097340 0.116681 O\n0.084464 0.782493 0.556569 F\n0.372699 0.687668 0.495646 F\n0.635894 0.961538 0.650657 F\n0.553776 0.036179 0.850875 F\n0.627301 0.312332 0.504354 F\n0.488441 0.529243 0.191872 F\n0.511559 0.470757 0.808128 F\n0.364106 0.038462 0.349343 F\n0.341782 0.312549 0.069290 F\n0.728181 0.638906 0.721972 F\n0.271819 0.361094 0.278028 F\n0.658218 0.687451 0.930710 F\n0.820601 0.473594 0.391259 F\n0.667084 0.934387 0.332683 F\n0.446224 0.963821 0.149125 F\n0.915536 0.217507 0.443431 F\n0.332916 0.065613 0.667317 F\n0.179399 0.526406 0.608741 F\n",
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"spacegroup": 2
},
{
"id": "mp-1179213",
"created_at": "2022-09-04T14:47:38.249023Z",
"structure_string": "Te4 H60 C20 N4 O4 F24\n1.0\n7.233282 0.000000 0.000000\n0.000000 8.045587 0.000000\n0.000000 0.119547 22.385586\nTe H C N O F\n4 60 20 4 4 24\ndirect\n0.575234 0.252740 0.382179 Te\n0.424766 0.747260 0.617821 Te\n0.075234 0.747260 0.117821 Te\n0.924766 0.252740 0.882179 Te\n0.976313 0.497108 0.607681 H\n0.712502 0.634696 0.954051 H\n0.112927 0.814801 0.749164 H\n0.297020 0.146590 0.032355 H\n0.797020 0.853410 0.467645 H\n0.723288 0.076441 0.120015 H\n0.513776 0.506393 0.716949 H\n0.053310 0.020742 0.425096 H\n0.986224 0.506393 0.216949 H\n0.197478 0.093927 0.637842 H\n0.478220 0.183017 0.184557 H\n0.287498 0.365304 0.045949 H\n0.697478 0.906073 0.862158 H\n0.299790 0.311781 0.154215 H\n0.281687 0.879463 0.958319 H\n0.781687 0.120537 0.541681 H\n0.798530 0.412840 0.560532 H\n0.946690 0.979258 0.574904 H\n0.799790 0.688219 0.345785 H\n0.138588 0.219734 0.271078 H\n0.298530 0.587160 0.939468 H\n0.521780 0.816983 0.815443 H\n0.776712 0.076441 0.620015 H\n0.276712 0.923559 0.879985 H\n0.553310 0.979258 0.074904 H\n0.965641 0.716590 0.501061 H\n0.034359 0.283410 0.498939 H\n0.013776 0.493607 0.783051 H\n0.218313 0.879463 0.458319 H\n0.861412 0.780266 0.728922 H\n0.702980 0.853410 0.967645 H\n0.294030 0.624248 0.860699 H\n0.701470 0.412840 0.060532 H\n0.802522 0.906073 0.362158 H\n0.465641 0.283410 0.998939 H\n0.200210 0.311781 0.654215 H\n0.205970 0.624248 0.360699 H\n0.202980 0.146590 0.532355 H\n0.794030 0.375752 0.639301 H\n0.705970 0.375752 0.139301 H\n0.787498 0.634696 0.454051 H\n0.534359 0.716590 0.001061 H\n0.023687 0.502892 0.392319 H\n0.476313 0.502892 0.892319 H\n0.486224 0.493607 0.283051 H\n0.446690 0.020742 0.925096 H\n0.978220 0.816983 0.315443 H\n0.700210 0.688219 0.845785 H\n0.387073 0.814801 0.249164 H\n0.212502 0.365304 0.545949 H\n0.523687 0.497108 0.107681 H\n0.302522 0.093927 0.137842 H\n0.612927 0.185199 0.750836 H\n0.201470 0.587160 0.439468 H\n0.223288 0.923559 0.379985 H\n0.887073 0.185199 0.250836 H\n0.361412 0.219734 0.771078 H\n0.638588 0.780266 0.228922 H\n0.718313 0.120537 0.041681 H\n0.021780 0.183017 0.684557 H\n0.506667 0.204890 0.785983 C\n0.620506 0.740669 0.961751 C\n0.866465 0.093115 0.581052 C\n0.120506 0.259331 0.538249 C\n0.366465 0.906885 0.918948 C\n0.379494 0.259331 0.038249 C\n0.883420 0.391840 0.600332 C\n0.383420 0.608160 0.899668 C\n0.112200 0.203646 0.646032 C\n0.616580 0.391840 0.100332 C\n0.493333 0.795110 0.214017 C\n0.116580 0.608160 0.399668 C\n0.387800 0.203646 0.146032 C\n0.006667 0.795110 0.714017 C\n0.133535 0.906885 0.418948 C\n0.887800 0.796354 0.353968 C\n0.879494 0.740669 0.461751 C\n0.633535 0.093115 0.081052 C\n0.993333 0.204890 0.285983 C\n0.612200 0.796354 0.853968 C\n0.004151 0.763360 0.408448 N\n0.504151 0.236640 0.091552 N\n0.495849 0.763360 0.908448 N\n0.995849 0.236640 0.591552 N\n0.046385 0.797921 0.660942 O\n0.953615 0.202079 0.339058 O\n0.453615 0.797921 0.160942 O\n0.546385 0.202079 0.839058 O\n0.057664 0.123347 0.817590 F\n0.032637 0.490021 0.739118 F\n0.665713 0.722003 0.584533 F\n0.514353 0.497585 0.346129 F\n0.913529 0.042567 0.927719 F\n0.942336 0.876653 0.182410 F\n0.834287 0.722003 0.084533 F\n0.985647 0.497585 0.846129 F\n0.165713 0.277997 0.915467 F\n0.967363 0.509979 0.260882 F\n0.413529 0.957433 0.572281 F\n0.333811 0.639181 0.542796 F\n0.586471 0.042567 0.427719 F\n0.532637 0.509979 0.760882 F\n0.334287 0.277997 0.415467 F\n0.014353 0.502415 0.153871 F\n0.557664 0.876653 0.682410 F\n0.833811 0.360819 0.957204 F\n0.166189 0.639181 0.042796 F\n0.485647 0.502415 0.653871 F\n0.086471 0.957433 0.072281 F\n0.666189 0.360819 0.457204 F\n0.467363 0.490021 0.239118 F\n0.442336 0.123347 0.317590 F\n",
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{
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{
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},
{
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{
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"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.390299 3.322465 -1.984831\n4.424139 -3.376709 -2.001482\n0.220792 -0.023043 -8.113843\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.612194 0.396998 0.502660 K\n0.126025 0.867568 0.501609 Mg\n0.973531 0.498535 0.988828 Ni\n0.508262 0.001022 0.004810 Ni\n0.652870 0.697053 0.792839 H\n0.313732 0.331357 0.211863 H\n0.450923 0.493396 0.015265 H\n0.941439 0.912954 0.222086 Se\n0.092911 0.051987 0.777079 Se\n0.835413 0.810105 0.458375 O\n0.185108 0.159769 0.539567 O\n0.270728 0.861870 0.243437 O\n0.807705 0.229722 0.195692 O\n0.772791 0.181550 0.811124 O\n0.141811 0.722790 0.756727 O\n0.621497 0.672333 0.923697 O\n0.329227 0.371609 0.080970 O\n0.769820 0.760939 0.163068 O\n0.227488 0.230970 0.841303 O\n",
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"nelements": 6,
"elements": [
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],
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"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
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"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
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"energy": -1687.21259428,
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"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
},
{
"id": "mp-1199663",
"created_at": "2022-09-04T14:47:23.437162Z",
"structure_string": "Cr8 Co4 H80 N24 Cl4 O32\n1.0\n9.508567 0.000000 0.000000\n0.000000 10.209025 0.000000\n0.000000 6.198049 15.038582\nCr Co H N Cl O\n8 4 80 24 4 32\ndirect\n0.929194 0.916478 0.244091 Cr\n0.429194 0.083522 0.255909 Cr\n0.070806 0.083522 0.755909 Cr\n0.570806 0.916478 0.744091 Cr\n0.746474 0.761668 0.417448 Cr\n0.246474 0.238332 0.082552 Cr\n0.253526 0.238332 0.582552 Cr\n0.753526 0.761668 0.917448 Cr\n0.251463 0.711093 0.060415 Co\n0.751463 0.288907 0.439585 Co\n0.748537 0.288907 0.939585 Co\n0.248537 0.711093 0.560415 Co\n0.501215 0.600603 0.114808 H\n0.001215 0.399397 0.385192 H\n0.498785 0.399397 0.885192 H\n0.998785 0.600603 0.614808 H\n0.401957 0.488205 0.090373 H\n0.901957 0.511795 0.409627 H\n0.598043 0.511795 0.909627 H\n0.098043 0.488205 0.590373 H\n0.375449 0.512289 0.184817 H\n0.875449 0.487711 0.315183 H\n0.624551 0.487711 0.815183 H\n0.124551 0.512289 0.684817 H\n0.258199 0.547741 0.972643 H\n0.758199 0.452259 0.527357 H\n0.741801 0.452259 0.027357 H\n0.241801 0.547741 0.472643 H\n0.315423 0.706788 0.907821 H\n0.815423 0.293212 0.592179 H\n0.684577 0.293212 0.092179 H\n0.184577 0.706788 0.407821 H\n0.145586 0.678731 0.925350 H\n0.645586 0.321269 0.574650 H\n0.854414 0.321269 0.074650 H\n0.354414 0.678731 0.425350 H\n0.140320 0.517473 0.188801 H\n0.640320 0.482527 0.311199 H\n0.859680 0.482527 0.811199 H\n0.359680 0.517473 0.688801 H\n0.098846 0.490751 0.096879 H\n0.598846 0.509249 0.403121 H\n0.901154 0.509249 0.903121 H\n0.401154 0.490751 0.596879 H\n0.008722 0.606774 0.124500 H\n0.508722 0.393226 0.375500 H\n0.991278 0.393226 0.875500 H\n0.491278 0.606774 0.624500 H\n0.353781 0.814547 0.168687 H\n0.853781 0.185453 0.331313 H\n0.646219 0.185453 0.831313 H\n0.146219 0.814547 0.668687 H\n0.251531 0.678133 0.222881 H\n0.751531 0.321867 0.277119 H\n0.748469 0.321867 0.777119 H\n0.248469 0.678133 0.722881 H\n0.179969 0.834611 0.164537 H\n0.679969 0.165389 0.335463 H\n0.820031 0.165389 0.835463 H\n0.320031 0.834611 0.664537 H\n0.033898 0.855124 0.057594 H\n0.533898 0.144876 0.442406 H\n0.966102 0.144876 0.942406 H\n0.466102 0.855124 0.557594 H\n0.037960 0.827151 0.963427 H\n0.537960 0.172849 0.536573 H\n0.962040 0.172849 0.036573 H\n0.462040 0.827151 0.463427 H\n0.134518 0.954054 0.974384 H\n0.634518 0.045946 0.525616 H\n0.865482 0.045946 0.025616 H\n0.365482 0.954054 0.474384 H\n0.450012 0.825899 0.954769 H\n0.950012 0.174101 0.545231 H\n0.549988 0.174101 0.045231 H\n0.049988 0.825899 0.454769 H\n0.470035 0.851836 0.049235 H\n0.970035 0.148164 0.450765 H\n0.529965 0.148164 0.950765 H\n0.029965 0.851836 0.549235 H\n0.360732 0.952731 0.970444 H\n0.860732 0.047269 0.529556 H\n0.639268 0.047269 0.029556 H\n0.139268 0.952731 0.470444 H\n0.657438 0.757207 0.156606 H\n0.157438 0.242793 0.343394 H\n0.342562 0.242793 0.843394 H\n0.842562 0.757207 0.656606 H\n0.594796 0.859462 0.198363 H\n0.094796 0.140538 0.301637 H\n0.405204 0.140538 0.801637 H\n0.905204 0.859462 0.698363 H\n0.399407 0.563897 0.118090 N\n0.899407 0.436103 0.381910 N\n0.600593 0.436103 0.881910 N\n0.100593 0.563897 0.618090 N\n0.242062 0.654540 0.955815 N\n0.742062 0.345460 0.544185 N\n0.757938 0.345460 0.044185 N\n0.257938 0.654540 0.455815 N\n0.108177 0.567646 0.123264 N\n0.608177 0.432354 0.376736 N\n0.891823 0.432354 0.876736 N\n0.391823 0.567646 0.623264 N\n0.260065 0.766940 0.164774 N\n0.760065 0.233060 0.335226 N\n0.739935 0.233060 0.835226 N\n0.239935 0.766940 0.664774 N\n0.099292 0.852123 0.007522 N\n0.599292 0.147877 0.492478 N\n0.900708 0.147877 0.992478 N\n0.400708 0.852123 0.507522 N\n0.397712 0.851228 0.001959 N\n0.897712 0.148772 0.498041 N\n0.602288 0.148772 0.998041 N\n0.102288 0.851228 0.501959 N\n0.257654 0.444675 0.318126 Cl\n0.757654 0.555325 0.181874 Cl\n0.742346 0.555325 0.681874 Cl\n0.242346 0.444675 0.818126 Cl\n0.772029 0.827330 0.299799 O\n0.272029 0.172670 0.200201 O\n0.227971 0.172670 0.700201 O\n0.727971 0.827330 0.799799 O\n0.956122 0.874128 0.157497 O\n0.456122 0.125872 0.342503 O\n0.043878 0.125872 0.842503 O\n0.543878 0.874128 0.657497 O\n0.060450 0.862588 0.313845 O\n0.560450 0.137412 0.186155 O\n0.939550 0.137412 0.686155 O\n0.439550 0.862588 0.813845 O\n0.909324 0.086939 0.212630 O\n0.409324 0.913061 0.287370 O\n0.090676 0.913061 0.787370 O\n0.590676 0.086939 0.712630 O\n0.876234 0.651851 0.464021 O\n0.376234 0.348149 0.035979 O\n0.123766 0.348149 0.535979 O\n0.623766 0.651851 0.964021 O\n0.596267 0.675420 0.439127 O\n0.096267 0.324580 0.060873 O\n0.403733 0.324580 0.560873 O\n0.903733 0.675420 0.939127 O\n0.745340 0.893031 0.450910 O\n0.245340 0.106969 0.049090 O\n0.254660 0.106969 0.549090 O\n0.754660 0.893031 0.950910 O\n0.590634 0.836879 0.144942 O\n0.090634 0.163121 0.355058 O\n0.409366 0.163121 0.855058 O\n0.909366 0.836879 0.644942 O\n",
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"elements": [
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"H",
"N",
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"O"
],
"chemical_system": "Cl-Co-Cr-H-N-O",
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"volume": 1459.8432513912398,
"volume_molar": 5.783803649614549,
"formula_full": "Cr8 Co4 H80 N24 Cl4 O32",
"formula_reduced": "Cr2CoH20N6ClO8",
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"energy": -876.9428966500001,
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"updated_at": "2021-11-28T01:38:06.089000Z",
"spacegroup": 14
}
]
}