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{
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{
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"structure_string": "Li8 Co6 Sn10 O32\n1.0\n3.057873 5.326972 0.013352\n-9.160113 5.317949 0.049511\n-0.028392 0.040533 9.864497\nLi Co Sn O\n8 6 10 32\ndirect\n0.504153 0.169044 0.890830 Li\n0.002061 0.668506 0.893024 Li\n0.964041 0.010953 0.985465 Li\n0.466813 0.510990 0.984708 Li\n0.986378 0.000194 0.498963 Li\n0.490680 0.501751 0.497808 Li\n0.500917 0.831297 0.404778 Li\n0.008683 0.335114 0.405402 Li\n0.246226 0.586274 0.215982 Co\n0.747009 0.912600 0.713755 Co\n0.244194 0.418833 0.710653 Co\n0.743175 0.084520 0.215287 Co\n0.505547 0.668165 0.713187 Co\n0.005944 0.168527 0.712614 Co\n0.504959 0.330444 0.213579 Sn\n0.997660 0.831521 0.216308 Sn\n0.511327 0.159306 0.496563 Sn\n0.004267 0.662548 0.495205 Sn\n0.252018 0.084085 0.213726 Sn\n0.755960 0.584305 0.213205 Sn\n0.252222 0.912411 0.715218 Sn\n0.755919 0.412871 0.715758 Sn\n0.511778 0.833668 0.984977 Sn\n0.010437 0.333463 0.981990 Sn\n0.517013 0.333939 0.589411 O\n0.006149 0.833393 0.594618 O\n0.278751 0.239653 0.344819 O\n0.769304 0.742146 0.344864 O\n0.513919 0.161459 0.106417 O\n0.996532 0.671457 0.100332 O\n0.983142 0.005918 0.311493 O\n0.502860 0.498142 0.312959 O\n0.984871 0.991910 0.803915 O\n0.486194 0.503139 0.799419 O\n0.246606 0.073800 0.588542 O\n0.731600 0.586031 0.600678 O\n0.732779 0.229616 0.334945 O\n0.221494 0.746833 0.346652 O\n0.514344 0.016271 0.333136 O\n0.993530 0.516629 0.346090 O\n0.238522 0.919734 0.094435 O\n0.744206 0.419695 0.093384 O\n0.751598 0.068222 0.602664 O\n0.251628 0.572375 0.599929 O\n0.483711 0.985425 0.848240 O\n0.990056 0.488302 0.846216 O\n0.292125 0.747729 0.838410 O\n0.777812 0.257901 0.847700 O\n0.515696 0.827791 0.615798 O\n0.016502 0.341299 0.609003 O\n0.752538 0.927816 0.103316 O\n0.257653 0.414314 0.097956 O\n0.739594 0.770346 0.840303 O\n0.239067 0.271319 0.835881 O\n0.505406 0.665318 0.095195 O\n0.992728 0.160988 0.099968 O\n",
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{
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"structure_string": "Nb4 Cr12 Ag8 S32\n1.0\n11.646958 0.000000 0.037289\n0.000000 7.254176 0.000000\n0.037146 0.000000 12.266109\nNb Cr Ag S\n4 12 8 32\ndirect\n0.893525 0.096550 0.186006 Nb\n0.393525 0.903450 0.186006 Nb\n0.860793 0.610050 0.820782 Nb\n0.360793 0.389950 0.820782 Nb\n0.110406 0.885567 0.691521 Cr\n0.610406 0.114433 0.691521 Cr\n0.127944 0.365802 0.330387 Cr\n0.627944 0.634198 0.330387 Cr\n0.161734 0.629497 0.941050 Cr\n0.842592 0.378900 0.446157 Cr\n0.342592 0.621100 0.446157 Cr\n0.661734 0.370503 0.941050 Cr\n0.126851 0.147783 0.987092 Cr\n0.863369 0.879269 0.493574 Cr\n0.363369 0.120731 0.493574 Cr\n0.626851 0.852217 0.987092 Cr\n0.091303 0.373242 0.664266 Ag\n0.900317 0.619406 0.175905 Ag\n0.400317 0.380594 0.175905 Ag\n0.591303 0.626758 0.664266 Ag\n0.113761 0.880824 0.336622 Ag\n0.885905 0.123143 0.827801 Ag\n0.385905 0.876857 0.827801 Ag\n0.613761 0.119176 0.336622 Ag\n0.029200 0.849066 0.873710 S\n0.975462 0.153757 0.380507 S\n0.475462 0.846243 0.380507 S\n0.529200 0.150934 0.873710 S\n0.042624 0.329893 0.148767 S\n0.959980 0.674857 0.644079 S\n0.459980 0.325143 0.644079 S\n0.542624 0.670107 0.148767 S\n0.019304 0.414330 0.891380 S\n0.985112 0.583621 0.383345 S\n0.485112 0.416379 0.383345 S\n0.519304 0.585670 0.891380 S\n0.029357 0.891161 0.125544 S\n0.973773 0.079111 0.629667 S\n0.473773 0.920889 0.629667 S\n0.529357 0.108839 0.125544 S\n0.229080 0.873385 0.528647 S\n0.774007 0.125923 0.029736 S\n0.274007 0.874077 0.029736 S\n0.729080 0.126615 0.528647 S\n0.227780 0.371852 0.501376 S\n0.773154 0.623784 0.005361 S\n0.273154 0.376216 0.005361 S\n0.727780 0.628148 0.501376 S\n0.222099 0.126782 0.803077 S\n0.784398 0.877949 0.307679 S\n0.284398 0.122051 0.307679 S\n0.722099 0.873218 0.803077 S\n0.238735 0.632176 0.762493 S\n0.757434 0.382349 0.277470 S\n0.257434 0.617651 0.277470 S\n0.738735 0.367824 0.762493 S\n",
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{
"id": "mp-867613",
"created_at": "2022-09-04T14:45:07.067095Z",
"structure_string": "Li3 Ti12 O24\n1.0\n5.800802 0.000000 0.000000\n0.525591 7.231234 0.000000\n0.261918 1.980401 9.989716\nLi Ti O\n3 12 24\ndirect\n0.993560 0.427188 0.930853 Li\n0.251251 0.572747 0.315610 Li\n0.509203 0.572338 0.573189 Li\n0.749373 0.002679 0.751473 Ti\n0.001266 0.989357 0.003521 Ti\n0.253719 0.011117 0.246572 Ti\n0.496912 0.006245 0.496408 Ti\n0.732510 0.311002 0.208049 Ti\n0.972255 0.306355 0.459923 Ti\n0.225233 0.305080 0.704164 Ti\n0.481502 0.309401 0.951431 Ti\n0.517792 0.688895 0.041247 Ti\n0.773656 0.696005 0.291293 Ti\n0.012310 0.690683 0.552284 Ti\n0.278364 0.695987 0.794292 Ti\n0.974019 0.138421 0.150696 O\n0.472092 0.133670 0.653769 O\n0.221077 0.136338 0.403914 O\n0.727226 0.137077 0.902555 O\n0.710201 0.190248 0.397271 O\n0.960193 0.188221 0.648021 O\n0.466258 0.190774 0.146536 O\n0.202148 0.200613 0.899656 O\n0.714065 0.457396 0.018126 O\n0.970514 0.458840 0.270536 O\n0.467818 0.459107 0.763540 O\n0.225265 0.461060 0.515504 O\n0.536268 0.543372 0.232111 O\n0.785051 0.542701 0.483544 O\n0.031218 0.540925 0.734872 O\n0.278283 0.541466 0.978738 O\n0.785210 0.809794 0.101886 O\n0.046051 0.799098 0.352004 O\n0.296617 0.799697 0.599814 O\n0.540096 0.811099 0.853301 O\n0.772604 0.864397 0.596548 O\n0.523915 0.859250 0.349746 O\n0.276357 0.860981 0.099722 O\n0.026371 0.865981 0.845403 O\n",
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{
"id": "mp-760194",
"created_at": "2022-09-04T14:42:52.813142Z",
"structure_string": "Li8 V8 F48\n1.0\n9.388230 0.000000 0.000000\n0.000000 9.211635 0.000000\n0.000000 9.124785 12.677786\nLi V F\n8 8 48\ndirect\n0.130098 0.253135 0.853959 Li\n0.869588 0.962809 0.140959 Li\n0.626756 0.749845 0.646334 Li\n0.501398 0.464819 0.007208 Li\n0.130412 0.962809 0.640959 Li\n0.869902 0.253135 0.353959 Li\n0.373244 0.749845 0.146334 Li\n0.498602 0.464819 0.507208 Li\n0.280092 0.629327 0.613579 V\n0.783399 0.372800 0.882220 V\n0.719034 0.870017 0.381198 V\n0.218456 0.132641 0.121213 V\n0.280966 0.870017 0.881198 V\n0.781544 0.132641 0.621213 V\n0.719908 0.629327 0.113579 V\n0.216601 0.372800 0.382220 V\n0.406670 0.477855 0.612273 F\n0.666245 0.221220 0.881921 F\n0.616964 0.667887 0.424628 F\n0.322011 0.931823 0.160694 F\n0.138660 0.546576 0.579124 F\n0.930896 0.298314 0.839789 F\n0.182859 0.165505 0.993687 F\n0.753214 0.906020 0.254628 F\n0.057895 0.992755 0.172752 F\n0.877632 0.740153 0.434666 F\n0.241111 0.455162 0.754149 F\n0.822936 0.196233 0.021490 F\n0.323077 0.800319 0.480833 F\n0.740064 0.547255 0.744130 F\n0.382312 0.263284 0.063551 F\n0.562978 0.003296 0.327559 F\n0.253062 0.092807 0.244100 F\n0.682819 0.832407 0.508170 F\n0.428970 0.698956 0.660327 F\n0.637009 0.453732 0.922136 F\n0.162783 0.783724 0.618534 F\n0.902957 0.518733 0.886486 F\n0.823250 0.070431 0.338176 F\n0.119432 0.328481 0.075925 F\n0.383036 0.667887 0.924628 F\n0.677989 0.931823 0.660694 F\n0.593330 0.477855 0.112273 F\n0.333755 0.221220 0.381921 F\n0.861340 0.546576 0.079124 F\n0.069104 0.298314 0.339789 F\n0.817141 0.165505 0.493687 F\n0.246786 0.906020 0.754628 F\n0.942105 0.992755 0.672752 F\n0.122368 0.740153 0.934666 F\n0.758889 0.455162 0.254149 F\n0.177064 0.196233 0.521490 F\n0.676923 0.800319 0.980833 F\n0.259936 0.547255 0.244130 F\n0.617688 0.263284 0.563551 F\n0.437022 0.003296 0.827559 F\n0.746938 0.092807 0.744100 F\n0.317181 0.832407 0.008170 F\n0.571030 0.698956 0.160327 F\n0.362991 0.453732 0.422136 F\n0.176750 0.070431 0.838176 F\n0.880568 0.328481 0.575925 F\n0.837217 0.783724 0.118534 F\n0.097043 0.518733 0.386486 F\n",
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{
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"structure_string": "Fe4 P4 H24 N8 O16\n1.0\n10.190924 0.000000 0.000000\n0.000000 6.473790 0.000000\n0.000000 6.101543 7.657502\nFe P H N O\n4 4 24 8 16\ndirect\n0.841960 0.333174 0.911817 Fe\n0.658040 0.333174 0.411817 Fe\n0.158040 0.666826 0.088183 Fe\n0.341960 0.666826 0.588183 Fe\n0.162872 0.293249 0.957848 P\n0.337128 0.293249 0.457848 P\n0.837128 0.706751 0.042152 P\n0.662872 0.706751 0.542152 P\n0.874507 0.061121 0.594194 H\n0.625493 0.061121 0.094194 H\n0.125493 0.938879 0.405806 H\n0.374507 0.938879 0.905806 H\n0.632622 0.328821 0.080755 H\n0.867378 0.328821 0.580755 H\n0.367378 0.671179 0.919245 H\n0.132622 0.671179 0.419245 H\n0.577564 0.353450 0.909437 H\n0.922436 0.353450 0.409437 H\n0.422436 0.646550 0.090563 H\n0.077564 0.646550 0.590563 H\n0.474738 0.829818 0.306677 H\n0.025262 0.829818 0.806677 H\n0.525262 0.170182 0.693323 H\n0.974738 0.170182 0.193323 H\n0.071052 0.097387 0.781764 H\n0.428948 0.097387 0.281764 H\n0.928948 0.902613 0.218236 H\n0.571052 0.902613 0.718236 H\n0.324394 0.955118 0.231046 H\n0.175606 0.955118 0.731046 H\n0.675606 0.044882 0.768954 H\n0.824394 0.044882 0.268954 H\n0.643188 0.259572 0.011432 N\n0.856812 0.259572 0.511432 N\n0.356812 0.740428 0.988568 N\n0.143188 0.740428 0.488568 N\n0.897094 0.079091 0.183898 N\n0.602906 0.079091 0.683898 N\n0.102906 0.920909 0.816102 N\n0.397094 0.920909 0.316102 N\n0.348881 0.357851 0.585950 O\n0.151119 0.357851 0.085950 O\n0.651119 0.642149 0.414050 O\n0.848881 0.642149 0.914050 O\n0.180761 0.989725 0.073923 O\n0.319239 0.989725 0.573923 O\n0.819239 0.010275 0.926077 O\n0.680761 0.010275 0.426077 O\n0.283688 0.437476 0.837694 O\n0.216312 0.437476 0.337694 O\n0.716312 0.562524 0.162306 O\n0.783688 0.562524 0.662306 O\n0.036101 0.378962 0.844283 O\n0.463899 0.378962 0.344283 O\n0.963899 0.621038 0.155717 O\n0.536101 0.621038 0.655717 O\n",
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"id": "mp-1181459",
"created_at": "2022-09-04T14:40:56.929093Z",
"structure_string": "H48 S8 N16\n1.0\n6.768872 0.000000 -1.828329\n0.000000 8.455808 0.000000\n-0.868533 0.000000 13.907652\nH S N\n48 8 16\ndirect\n0.709932 0.206842 0.472117 H\n0.830880 0.901724 0.684697 H\n0.273561 0.354008 0.595760 H\n0.651950 0.145064 0.643396 H\n0.967314 0.408768 0.159664 H\n0.166801 0.351204 0.034086 H\n0.059977 0.103205 0.187855 H\n0.461609 0.550837 0.682782 H\n0.032686 0.591232 0.840336 H\n0.538391 0.449163 0.317218 H\n0.833199 0.648796 0.965914 H\n0.833199 0.851204 0.465914 H\n0.508416 0.918550 0.559714 H\n0.200117 0.458450 0.242770 H\n0.491168 0.761379 0.996238 H\n0.491584 0.081450 0.440286 H\n0.942671 0.185729 0.262617 H\n0.651950 0.354936 0.143396 H\n0.290068 0.793158 0.527883 H\n0.726439 0.854008 0.904240 H\n0.726439 0.645992 0.404240 H\n0.290068 0.706842 0.027883 H\n0.166801 0.148796 0.534086 H\n0.059977 0.396795 0.687855 H\n0.169120 0.098276 0.315303 H\n0.348050 0.854936 0.356604 H\n0.057329 0.814271 0.737383 H\n0.508832 0.238621 0.003762 H\n0.940023 0.603205 0.312145 H\n0.348050 0.645064 0.856604 H\n0.940023 0.896795 0.812145 H\n0.799883 0.958450 0.257230 H\n0.032686 0.908768 0.340336 H\n0.169120 0.401724 0.815303 H\n0.967314 0.091232 0.659664 H\n0.491584 0.418550 0.940286 H\n0.491168 0.738621 0.496238 H\n0.799883 0.541550 0.757230 H\n0.942671 0.314271 0.762617 H\n0.830880 0.598276 0.184697 H\n0.709932 0.293158 0.972117 H\n0.538391 0.050837 0.817218 H\n0.273561 0.145992 0.095760 H\n0.508416 0.581450 0.059714 H\n0.508832 0.261379 0.503762 H\n0.200117 0.041550 0.742770 H\n0.057329 0.685729 0.237383 H\n0.461609 0.949163 0.182782 H\n0.501763 0.604592 0.296667 S\n0.909677 0.704170 0.488557 S\n0.501763 0.895408 0.796667 S\n0.498237 0.104592 0.203333 S\n0.909677 0.795830 0.988557 S\n0.498237 0.395408 0.703333 S\n0.090323 0.204170 0.011443 S\n0.090323 0.295830 0.511443 S\n0.593090 0.164866 0.495225 N\n0.966988 0.592135 0.243794 N\n0.033012 0.092135 0.256206 N\n0.337463 0.929820 0.412308 N\n0.662537 0.429820 0.087692 N\n0.406910 0.835134 0.504775 N\n0.662537 0.070180 0.587692 N\n0.593090 0.335134 0.995225 N\n0.050194 0.061323 0.734010 N\n0.966988 0.907865 0.743794 N\n0.949806 0.938677 0.265990 N\n0.949806 0.561323 0.765990 N\n0.406910 0.664866 0.004775 N\n0.337463 0.570180 0.912308 N\n0.033012 0.407865 0.756206 N\n0.050194 0.438677 0.234010 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"H",
"S",
"N"
],
"chemical_system": "H-N-S",
"density": 1.1224697795270762,
"density_atomic": 0.09200163675527516,
"volume": 782.594772650843,
"volume_molar": 6.545688720754965,
"formula_full": "H48 S8 N16",
"formula_reduced": "H6SN2",
"formula_anonymous": "AB2C6",
"energy": -342.79248195,
"energy_per_atom": -4.761006693750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.99248195,
"band_gap": 2.5181,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.631000Z",
"spacegroup": 14
}
]
}