{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-elements&page=58","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-elements&page=56","results":[{"id":"mp-744395","created_at":"2022-09-04T14:43:16.564234Z","structure_string":"Ni4 H72 C16 S24 N32 O16\n1.0\n9.087870 0.000000 0.000000\n0.000000 10.568929 0.000000\n0.000000 0.000000 19.312076\nNi H C S N O\n4 72 16 24 32 16\ndirect\n0.312847 0.174420 0.846610 Ni\n0.812847 0.325580 0.153390 Ni\n0.187153 0.825580 0.346610 Ni\n0.687153 0.674420 0.653390 Ni\n0.455798 0.203599 0.592597 H\n0.955798 0.296401 0.407403 H\n0.044202 0.796401 0.092597 H\n0.544202 0.703599 0.907403 H\n0.398329 0.051329 0.570638 H\n0.898329 0.448671 0.429362 H\n0.101671 0.948671 0.070638 H\n0.601671 0.551329 0.929362 H\n0.325834 0.962865 0.745388 H\n0.825834 0.537135 0.254612 H\n0.174166 0.037135 0.245388 H\n0.674166 0.462865 0.754612 H\n0.330496 0.908929 0.659713 H\n0.830496 0.591071 0.340287 H\n0.169504 0.091071 0.159713 H\n0.669504 0.408929 0.840287 H\n0.019186 0.262569 0.898175 H\n0.519186 0.237431 0.101825 H\n0.480814 0.737431 0.398175 H\n0.980814 0.762569 0.601825 H\n0.922296 0.377362 0.946201 H\n0.422296 0.122638 0.053799 H\n0.577704 0.622638 0.446201 H\n0.077704 0.877362 0.553799 H\n0.172807 0.625083 0.914381 H\n0.672807 0.874917 0.085619 H\n0.327193 0.374917 0.414381 H\n0.827193 0.125083 0.585619 H\n0.012518 0.579959 0.955894 H\n0.512518 0.920041 0.044106 H\n0.487482 0.420041 0.455894 H\n0.987482 0.079959 0.544106 H\n0.786669 0.245913 0.704674 H\n0.286669 0.254087 0.295326 H\n0.713331 0.754087 0.204674 H\n0.213331 0.745913 0.795326 H\n0.777295 0.128965 0.768595 H\n0.277295 0.371035 0.231405 H\n0.722705 0.871035 0.268595 H\n0.222705 0.628965 0.731405 H\n0.167926 0.299007 0.726735 H\n0.667926 0.200993 0.273265 H\n0.332074 0.700993 0.226735 H\n0.832074 0.799007 0.773265 H\n0.005413 0.356850 0.688730 H\n0.505413 0.143150 0.311270 H\n0.494587 0.643150 0.188730 H\n0.994587 0.856850 0.811270 H\n0.866373 0.056926 0.961028 H\n0.366373 0.443074 0.038972 H\n0.633627 0.943074 0.461028 H\n0.133627 0.556926 0.538972 H\n0.791742 0.199768 0.990012 H\n0.291742 0.300232 0.009988 H\n0.708258 0.800232 0.490012 H\n0.208258 0.699768 0.509988 H\n0.750231 0.943756 0.879875 H\n0.250231 0.556244 0.120125 H\n0.749769 0.056244 0.379875 H\n0.249769 0.443756 0.620125 H\n0.589497 0.995867 0.840718 H\n0.089497 0.504133 0.159282 H\n0.910503 0.004133 0.340718 H\n0.410503 0.495867 0.659282 H\n0.378410 0.714205 0.019347 H\n0.878410 0.785795 0.980653 H\n0.121590 0.285795 0.519347 H\n0.621590 0.214205 0.480653 H\n0.486974 0.658875 0.073414 H\n0.986974 0.841125 0.926586 H\n0.013026 0.341125 0.573414 H\n0.513026 0.158875 0.426586 H\n0.387751 0.095550 0.675053 C\n0.887751 0.404450 0.324947 C\n0.112249 0.904450 0.175053 C\n0.612249 0.595550 0.824947 C\n0.114365 0.438104 0.900572 C\n0.614365 0.061896 0.099428 C\n0.385635 0.561896 0.400572 C\n0.885635 0.938104 0.599428 C\n0.982265 0.203941 0.752930 C\n0.482265 0.296059 0.247070 C\n0.517735 0.796059 0.252930 C\n0.017735 0.703941 0.747070 C\n0.681492 0.117706 0.909023 C\n0.181492 0.382294 0.090977 C\n0.818508 0.882294 0.409023 C\n0.318508 0.617706 0.590977 C\n0.425412 0.211768 0.735043 S\n0.925412 0.288232 0.264957 S\n0.074588 0.788232 0.235043 S\n0.574588 0.711768 0.764957 S\n0.272034 0.398472 0.856569 S\n0.772034 0.101528 0.143431 S\n0.227966 0.601528 0.356569 S\n0.727966 0.898472 0.643431 S\n0.067380 0.106897 0.811904 S\n0.567380 0.393103 0.188096 S\n0.432620 0.893103 0.311904 S\n0.932620 0.606897 0.688096 S\n0.546222 0.230982 0.906756 S\n0.046222 0.269018 0.093244 S\n0.953778 0.769018 0.406756 S\n0.453778 0.730982 0.593244 S\n0.218923 0.066348 0.967971 S\n0.718923 0.433652 0.032029 S\n0.281077 0.933652 0.467971 S\n0.781077 0.566348 0.532029 S\n0.303194 0.916513 0.915065 S\n0.803194 0.583487 0.084935 S\n0.196806 0.083487 0.415065 S\n0.696806 0.416513 0.584935 S\n0.413476 0.118806 0.607929 N\n0.913476 0.381194 0.392071 N\n0.086524 0.881194 0.107929 N\n0.586524 0.618806 0.892071 N\n0.335064 0.982701 0.693907 N\n0.835064 0.517299 0.306093 N\n0.164936 0.017299 0.193907 N\n0.664936 0.482701 0.806093 N\n0.008370 0.353953 0.914515 N\n0.508370 0.146047 0.085485 N\n0.491630 0.646047 0.414515 N\n0.991630 0.853953 0.585485 N\n0.095057 0.557277 0.922107 N\n0.595057 0.942723 0.077893 N\n0.404943 0.442723 0.422107 N\n0.904943 0.057277 0.577893 N\n0.836336 0.197274 0.743825 N\n0.336336 0.302726 0.256175 N\n0.663664 0.802726 0.243825 N\n0.163664 0.697274 0.756175 N\n0.058485 0.289149 0.716563 N\n0.558485 0.210851 0.283437 N\n0.441515 0.710851 0.216563 N\n0.941515 0.789149 0.783437 N\n0.791815 0.128515 0.954710 N\n0.291815 0.371485 0.045290 N\n0.708185 0.871485 0.454710 N\n0.208185 0.628515 0.545290 N\n0.685863 0.018708 0.864772 N\n0.185863 0.481292 0.135228 N\n0.814137 0.981292 0.364772 N\n0.314137 0.518708 0.635228 N\n0.365329 0.971761 0.849236 O\n0.865329 0.528239 0.150764 O\n0.134671 0.028239 0.349236 O\n0.634671 0.471761 0.650764 O\n0.184734 0.824671 0.897548 O\n0.684734 0.675329 0.102452 O\n0.315266 0.175329 0.397548 O\n0.815266 0.324671 0.602452 O\n0.419821 0.852736 0.956091 O\n0.919821 0.647264 0.043909 O\n0.080179 0.147264 0.456091 O\n0.580179 0.352736 0.543909 O\n0.387755 0.646838 0.054164 O\n0.887755 0.853162 0.945836 O\n0.112245 0.353162 0.554164 O\n0.612245 0.146838 0.445836 O\n","nsites":164,"nelements":6,"elements":["Ni","H","C","S","N","O"],"chemical_system":"C-H-N-Ni-O-S","density":1.7665097757777233,"density_atomic":0.0884141548477789,"volume":1854.9066072322462,"volume_molar":6.811285783784524,"formula_full":"Ni4 H72 C16 S24 N32 O16","formula_reduced":"NiH18C4S6(N2O)4","formula_anonymous":"AB4C4D6E8F18","energy":-943.6015402099998,"energy_per_atom":-5.753667928109755,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-910.89354021,"band_gap":2.2707,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0041252,"is_theoretical":false,"updated_at":"2021-11-28T01:36:05.827000Z","spacegroup":19},{"id":"mp-604327","created_at":"2022-09-04T14:46:35.693508Z","structure_string":"Ni4 H72 C16 S24 N32 O16\n1.0\n9.570144 0.000000 0.000000\n0.000000 12.014255 0.000000\n0.000000 0.000000 20.226185\nNi H C S N O\n4 72 16 24 32 16\ndirect\n0.442154 0.542797 0.096356 Ni\n0.942154 0.957203 0.903644 Ni\n0.057846 0.457203 0.596356 Ni\n0.557846 0.042797 0.403644 Ni\n0.060889 0.991283 0.541496 H\n0.221611 0.461404 0.358182 H\n0.726425 0.388905 0.933595 H\n0.228851 0.340963 0.814352 H\n0.595515 0.279859 0.573961 H\n0.773575 0.611095 0.433595 H\n0.186210 0.894405 0.811814 H\n0.173476 0.825004 0.321313 H\n0.260730 0.940718 0.345940 H\n0.065579 0.368225 0.847289 H\n0.826524 0.325004 0.178687 H\n0.060337 0.057472 0.467057 H\n0.723092 0.176363 0.651052 H\n0.276908 0.676363 0.848948 H\n0.439663 0.942528 0.967057 H\n0.902961 0.762187 0.991961 H\n0.934658 0.659562 0.220887 H\n0.069959 0.057216 0.034532 H\n0.095515 0.220141 0.426039 H\n0.567830 0.714337 0.842308 H\n0.565342 0.340438 0.720887 H\n0.693284 0.521159 0.249106 H\n0.565579 0.131775 0.152711 H\n0.430041 0.942784 0.534532 H\n0.904485 0.720141 0.073961 H\n0.439111 0.008717 0.041496 H\n0.789669 0.242877 0.387372 H\n0.404485 0.779859 0.926039 H\n0.306716 0.021159 0.250894 H\n0.776908 0.823637 0.151052 H\n0.710331 0.757123 0.887372 H\n0.006665 0.537548 0.239637 H\n0.597039 0.237813 0.491961 H\n0.278389 0.538596 0.858182 H\n0.097039 0.262187 0.508039 H\n0.067830 0.785663 0.157692 H\n0.760730 0.559282 0.654060 H\n0.930041 0.557216 0.465468 H\n0.223092 0.323637 0.348948 H\n0.686210 0.605595 0.188186 H\n0.226425 0.111095 0.066405 H\n0.673476 0.674996 0.678687 H\n0.271149 0.659037 0.314352 H\n0.993335 0.037548 0.260363 H\n0.289669 0.257123 0.612628 H\n0.193284 0.978841 0.750894 H\n0.569959 0.442784 0.965468 H\n0.939663 0.557472 0.032943 H\n0.778389 0.961404 0.141818 H\n0.432170 0.214337 0.657692 H\n0.434421 0.631775 0.347289 H\n0.493335 0.462452 0.739637 H\n0.434658 0.840438 0.779113 H\n0.771149 0.840963 0.685648 H\n0.728851 0.159037 0.185648 H\n0.934421 0.868225 0.652711 H\n0.210331 0.742877 0.112628 H\n0.402961 0.737813 0.008039 H\n0.065342 0.159562 0.279113 H\n0.813790 0.394405 0.688186 H\n0.721611 0.038596 0.641818 H\n0.506665 0.962452 0.760363 H\n0.560889 0.508717 0.458504 H\n0.313790 0.105595 0.311814 H\n0.932170 0.285663 0.342308 H\n0.326524 0.174996 0.821313 H\n0.939111 0.491283 0.958504 H\n0.739270 0.440718 0.154060 H\n0.560337 0.442528 0.532943 H\n0.806716 0.478841 0.749106 H\n0.239270 0.059282 0.845940 H\n0.273575 0.888905 0.566405 H\n0.145229 0.381383 0.436939 C\n0.376305 0.374353 0.675682 C\n0.135260 0.208447 0.859270 C\n0.751606 0.492134 0.505270 C\n0.864740 0.708447 0.640730 C\n0.123695 0.625647 0.175682 C\n0.645229 0.118617 0.563061 C\n0.623695 0.874353 0.824318 C\n0.248394 0.992134 0.994730 C\n0.876305 0.125647 0.324318 C\n0.748394 0.507866 0.005270 C\n0.364740 0.791553 0.359270 C\n0.354771 0.618617 0.936939 C\n0.854771 0.881383 0.063061 C\n0.635260 0.291553 0.140730 C\n0.251606 0.007866 0.494730 C\n0.833654 0.994345 0.012496 S\n0.265261 0.484605 0.664553 S\n0.169378 0.902597 0.939312 S\n0.979071 0.162685 0.890815 S\n0.765261 0.015395 0.335447 S\n0.333654 0.505655 0.987504 S\n0.669378 0.597403 0.060688 S\n0.020929 0.662685 0.609185 S\n0.166346 0.494345 0.487504 S\n0.234739 0.515395 0.164553 S\n0.330622 0.097403 0.439312 S\n0.425619 0.857027 0.145731 S\n0.532871 0.734146 0.192835 S\n0.574381 0.357027 0.354269 S\n0.074381 0.142973 0.645731 S\n0.967129 0.265854 0.692835 S\n0.830622 0.402597 0.560688 S\n0.479071 0.337315 0.109185 S\n0.032871 0.765854 0.807165 S\n0.467129 0.234146 0.307165 S\n0.520929 0.837315 0.390815 S\n0.925619 0.642973 0.854269 S\n0.666346 0.005655 0.512496 S\n0.734739 0.984605 0.835447 S\n0.251677 0.856156 0.349736 N\n0.388889 0.996601 0.996956 N\n0.900547 0.783977 0.041211 N\n0.611111 0.496601 0.503044 N\n0.149846 0.316776 0.844863 N\n0.876389 0.219539 0.359576 N\n0.623611 0.780461 0.859576 N\n0.751677 0.643844 0.650264 N\n0.248323 0.143844 0.849736 N\n0.526598 0.883355 0.775229 N\n0.599453 0.216023 0.541211 N\n0.473402 0.383355 0.724771 N\n0.973402 0.116645 0.275229 N\n0.350154 0.683224 0.344863 N\n0.123611 0.719539 0.140424 N\n0.323463 0.943183 0.536169 N\n0.828690 0.889785 0.129623 N\n0.671310 0.110215 0.629623 N\n0.171310 0.389785 0.370377 N\n0.328690 0.610215 0.870377 N\n0.748323 0.356156 0.150264 N\n0.676537 0.443183 0.963831 N\n0.099453 0.283977 0.458789 N\n0.888889 0.503399 0.003044 N\n0.376389 0.280461 0.640424 N\n0.176537 0.056817 0.036169 N\n0.026598 0.616645 0.224771 N\n0.649846 0.183224 0.155137 N\n0.823463 0.556817 0.463831 N\n0.111111 0.003399 0.496956 N\n0.850154 0.816776 0.655137 N\n0.400547 0.716023 0.958789 N\n0.479329 0.448038 0.374996 O\n0.249418 0.940705 0.784970 O\n0.250582 0.059295 0.284970 O\n0.979329 0.051962 0.625004 O\n0.639291 0.302322 0.413926 O\n0.684811 0.398844 0.309532 O\n0.860709 0.697678 0.913926 O\n0.184811 0.101156 0.690468 O\n0.815189 0.601156 0.809532 O\n0.139291 0.197678 0.586074 O\n0.520671 0.948038 0.125004 O\n0.020671 0.551962 0.874996 O\n0.315189 0.898844 0.190468 O\n0.360709 0.802322 0.086074 O\n0.749418 0.559295 0.215030 O\n0.750582 0.440705 0.715030 O\n","nsites":164,"nelements":6,"elements":["Ni","H","C","S","N","O"],"chemical_system":"C-H-N-Ni-O-S","density":1.4089928849065818,"density_atomic":0.07052036553304886,"volume":2325.5693410032395,"volume_molar":8.539576779671918,"formula_full":"Ni4 H72 C16 S24 N32 O16","formula_reduced":"NiH18C4S6(N2O)4","formula_anonymous":"AB4C4D6E8F18","energy":-933.69488404,"energy_per_atom":-5.693261488048781,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-900.98688404,"band_gap":1.8271,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0000108,"is_theoretical":true,"updated_at":"2021-11-28T01:37:29.848000Z","spacegroup":19},{"id":"mp-1196356","created_at":"2022-09-04T14:45:11.790978Z","structure_string":"Ni2 H48 C12 S12 N28 O12\n1.0\n0.000000 -9.624355 0.000000\n-11.544188 -4.812178 0.000000\n-0.851549 -4.812178 -12.883761\nNi H C S N O\n2 48 12 12 28 12\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.854078 0.030091 0.911553 H\n0.795723 0.469909 0.588447 H\n0.145922 0.969909 0.088447 H\n0.204277 0.530091 0.411553 H\n0.955202 0.128890 0.867758 H\n0.951850 0.371110 0.632242 H\n0.044798 0.871110 0.132242 H\n0.048150 0.628890 0.367758 H\n0.581246 0.098604 0.993833 H\n0.673683 0.401396 0.506167 H\n0.418754 0.901396 0.006167 H\n0.326317 0.598604 0.493833 H\n0.478187 0.249165 0.996281 H\n0.723633 0.250835 0.503719 H\n0.521813 0.750835 0.003719 H\n0.276367 0.749165 0.496281 H\n0.407627 0.397603 0.714341 H\n0.519571 0.102397 0.785659 H\n0.592373 0.602397 0.285659 H\n0.480429 0.897603 0.214341 H\n0.510777 0.406704 0.794802 H\n0.712282 0.093296 0.705198 H\n0.489223 0.593296 0.205198 H\n0.287718 0.906704 0.294802 H\n0.153086 0.404627 0.782591 H\n0.340304 0.095373 0.717409 H\n0.846914 0.595373 0.217409 H\n0.659696 0.904627 0.282591 H\n0.046155 0.440319 0.911755 H\n0.398229 0.059681 0.588245 H\n0.953845 0.559681 0.088245 H\n0.601771 0.940319 0.411755 H\n0.153338 0.780017 0.827793 H\n0.761149 0.719983 0.672207 H\n0.846662 0.219983 0.172207 H\n0.238851 0.280017 0.327793 H\n0.226217 0.705190 0.931167 H\n0.862574 0.794810 0.568833 H\n0.773783 0.294810 0.068833 H\n0.137426 0.205190 0.431167 H\n0.316788 0.785059 0.663844 H\n0.765691 0.714941 0.836156 H\n0.683212 0.214941 0.336156 H\n0.234309 0.285059 0.163844 H\n0.518671 0.702442 0.632421 H\n0.853535 0.797558 0.867579 H\n0.481329 0.297558 0.367579 H\n0.146465 0.202442 0.132421 H\n0.716043 0.203107 0.927732 C\n0.846883 0.296893 0.572268 C\n0.283957 0.796893 0.072268 C\n0.153117 0.703107 0.427732 C\n0.279309 0.424924 0.867229 C\n0.571462 0.075076 0.632771 C\n0.720691 0.575076 0.132771 C\n0.428538 0.924924 0.367229 C\n0.392757 0.695762 0.787676 C\n0.876195 0.804238 0.712324 C\n0.607243 0.304238 0.212324 C\n0.123805 0.195762 0.287676 C\n0.723679 0.341030 0.900513 S\n0.965222 0.158970 0.599487 S\n0.276321 0.658970 0.099487 S\n0.034778 0.841030 0.400513 S\n0.272636 0.448805 0.988055 S\n0.709496 0.051195 0.511945 S\n0.727364 0.551195 0.011945 S\n0.290504 0.948805 0.488055 S\n0.556292 0.609495 0.824784 S\n0.990572 0.890505 0.675216 S\n0.443708 0.390505 0.175216 S\n0.009428 0.109495 0.324784 S\n0.850840 0.113960 0.896152 N\n0.860952 0.386040 0.603848 N\n0.149160 0.886040 0.103848 N\n0.139048 0.613960 0.396152 N\n0.582287 0.181432 0.976953 N\n0.740672 0.318568 0.523047 N\n0.417713 0.818568 0.023047 N\n0.259328 0.681432 0.476953 N\n0.410863 0.404682 0.786412 N\n0.601957 0.095318 0.713588 N\n0.589137 0.595318 0.213588 N\n0.398043 0.904682 0.286412 N\n0.149158 0.424419 0.852694 N\n0.426272 0.075581 0.647306 N\n0.850842 0.575581 0.147306 N\n0.573728 0.924419 0.352694 N\n0.246418 0.728506 0.853729 N\n0.828653 0.771494 0.646271 N\n0.753582 0.271494 0.146271 N\n0.171347 0.228506 0.353729 N\n0.411932 0.733176 0.687620 N\n0.832729 0.766824 0.812380 N\n0.588068 0.266824 0.312380 N\n0.167271 0.233176 0.187620 N\n0.214166 0.121987 0.933580 N\n0.269733 0.378013 0.566420 N\n0.785834 0.878013 0.066420 N\n0.730267 0.621987 0.433580 N\n0.107202 0.144043 0.020599 O\n0.271844 0.355957 0.479401 O\n0.892798 0.855957 0.979401 O\n0.728156 0.644043 0.520599 O\n0.176579 0.134292 0.851668 O\n0.162538 0.365708 0.648332 O\n0.823421 0.865708 0.148332 O\n0.837462 0.634292 0.351668 O\n0.359006 0.086286 0.929419 O\n0.374711 0.413714 0.570581 O\n0.640994 0.913714 0.070581 O\n0.625289 0.586286 0.429419 O\n","nsites":114,"nelements":6,"elements":["Ni","H","C","S","N","O"],"chemical_system":"C-H-N-Ni-O-S","density":1.4835196493091605,"density_atomic":0.07963925100738733,"volume":1431.4549491358898,"volume_molar":7.561774732714886,"formula_full":"Ni2 H48 C12 S12 N28 O12","formula_reduced":"NiH24C6S6(N7O3)2","formula_anonymous":"AB6C6D6E14F24","energy":-673.63230147,"energy_per_atom":-5.909055276052632,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-654.27030147,"band_gap":2.6647,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.1384314,"is_theoretical":false,"updated_at":"2021-11-28T01:36:55.681000Z","spacegroup":15},{"id":"mp-1195490","created_at":"2022-09-04T14:40:56.967276Z","structure_string":"Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n","nsites":228,"nelements":6,"elements":["Ni","H","C","S","N","O"],"chemical_system":"C-H-N-Ni-O-S","density":1.588836203369097,"density_atomic":0.11196061793558174,"volume":2036.430346706226,"volume_molar":5.378802717456358,"formula_full":"Ni4 H128 C16 S8 N8 O64","formula_reduced":"NiH32C4S2(NO8)2","formula_anonymous":"AB2C2D4E16F32","energy":-1250.5190904,"energy_per_atom":-5.48473285263158,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1193.4990904,"band_gap":4.9927,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0000002,"is_theoretical":false,"updated_at":"2021-11-28T01:34:59.859000Z","spacegroup":61},{"id":"mp-695946","created_at":"2022-09-04T14:41:34.631067Z","structure_string":"Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.848866 4.848866 4.519418\n4.848866 -4.848866 4.519418\n4.848866 4.848866 -4.519418\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n0.000432 0.000432 0.000000 Ni\n0.545635 0.886228 0.351644 H\n0.534584 0.193991 0.648356 H\n0.886228 0.534584 0.340593 H\n0.193991 0.545635 0.659407 H\n0.393565 0.621173 0.216236 H\n0.404937 0.177329 0.783764 H\n0.621173 0.404937 0.227608 H\n0.177329 0.393565 0.772392 H\n0.039543 0.459358 0.019921 H\n0.439438 0.019622 0.980079 H\n0.459358 0.439438 0.419815 H\n0.019622 0.039543 0.580185 H\n0.944743 0.613541 0.993126 H\n0.620415 0.951617 0.006874 H\n0.613541 0.620415 0.668799 H\n0.951617 0.944743 0.331201 H\n0.246716 0.769446 0.175152 C\n0.594294 0.071564 0.824848 C\n0.769446 0.594294 0.522730 C\n0.071564 0.246716 0.477270 C\n0.280407 0.001998 0.220392 S\n0.781606 0.060015 0.779608 S\n0.001998 0.781606 0.721591 S\n0.060015 0.280407 0.278409 S\n0.405718 0.757831 0.261280 N\n0.496551 0.144438 0.738720 N\n0.757831 0.496551 0.352112 N\n0.144438 0.405718 0.647888 N\n0.064787 0.600409 0.054156 N\n0.546253 0.010631 0.945844 N\n0.600409 0.546253 0.535622 N\n0.010631 0.064787 0.464378 N\n0.733500 0.733500 0.000000 Cl\n0.281281 0.281281 0.000000 Cl\n","nsites":35,"nelements":6,"elements":["Ni","H","C","S","N","Cl"],"chemical_system":"C-Cl-H-N-Ni-S","density":1.6958945641334642,"density_atomic":0.08234650611853206,"volume":425.03321209062517,"volume_molar":7.313170945384797,"formula_full":"Ni1 H16 C4 S4 N8 Cl2","formula_reduced":"NiH16C4S4(N4Cl)2","formula_anonymous":"AB2C4D4E8F16","energy":-199.74791063,"energy_per_atom":-5.707083160857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-193.61991063,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9999639,"is_theoretical":false,"updated_at":"2021-11-28T01:35:30.095000Z","spacegroup":79},{"id":"mp-766473","created_at":"2022-09-04T14:45:54.675822Z","structure_string":"Ni1 H36 C12 S6 I4 O6\n1.0\n7.617045 -6.034564 0.000000\n7.617045 6.034564 0.000000\n2.836193 0.000000 9.294695\nNi H C S I O\n1 36 12 6 4 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.955723 0.197217 0.406078 H\n0.828756 0.109264 0.543364 H\n0.937831 0.299503 0.672407 H\n0.615716 0.117651 0.339752 H\n0.593922 0.044277 0.802783 H\n0.764180 0.253201 0.406580 H\n0.964136 0.479387 0.660400 H\n0.890736 0.456636 0.171244 H\n0.700497 0.327593 0.062169 H\n0.593420 0.235820 0.746799 H\n0.339600 0.035864 0.520613 H\n0.456636 0.171244 0.890736 H\n0.660248 0.384284 0.882349 H\n0.327593 0.062169 0.700497 H\n0.882349 0.660248 0.384284 H\n0.802783 0.593922 0.044277 H\n0.520613 0.339600 0.035864 H\n0.746799 0.593420 0.235820 H\n0.253201 0.406580 0.764180 H\n0.479387 0.660400 0.964136 H\n0.197217 0.406078 0.955723 H\n0.117651 0.339752 0.615716 H\n0.672407 0.937831 0.299503 H\n0.339752 0.615716 0.117651 H\n0.543364 0.828756 0.109264 H\n0.660400 0.964136 0.479387 H\n0.406580 0.764180 0.253201 H\n0.299503 0.672407 0.937831 H\n0.109264 0.543364 0.828756 H\n0.035864 0.520613 0.339600 H\n0.235820 0.746799 0.593420 H\n0.406078 0.955723 0.197217 H\n0.384284 0.882349 0.660248 H\n0.062169 0.700497 0.327593 H\n0.171244 0.890736 0.456636 H\n0.044277 0.802783 0.593922 H\n0.851498 0.162612 0.430409 C\n0.683369 0.011567 0.364704 C\n0.569591 0.148502 0.837388 C\n0.988433 0.635296 0.316631 C\n0.635296 0.316631 0.988433 C\n0.837388 0.569591 0.148502 C\n0.162612 0.430409 0.851498 C\n0.364704 0.683369 0.011567 C\n0.011567 0.364704 0.683369 C\n0.430409 0.851498 0.162612 C\n0.316631 0.988433 0.635296 C\n0.148502 0.837388 0.569591 C\n0.868195 0.031217 0.321335 S\n0.678665 0.131805 0.968783 S\n0.968783 0.678665 0.131805 S\n0.031217 0.321335 0.868195 S\n0.321335 0.868195 0.031217 S\n0.131805 0.968783 0.678665 S\n0.572412 0.572412 0.572412 I\n0.427588 0.427588 0.427588 I\n0.262540 0.262540 0.262540 I\n0.737460 0.737460 0.737460 I\n0.892345 0.113569 0.165982 O\n0.834018 0.107655 0.886431 O\n0.886431 0.834018 0.107655 O\n0.113569 0.165982 0.892345 O\n0.165982 0.892345 0.113569 O\n0.107655 0.886431 0.834018 O\n","nsites":65,"nelements":6,"elements":["Ni","H","C","S","I","O"],"chemical_system":"C-H-I-Ni-O-S","density":2.011587135058879,"density_atomic":0.07607041732874102,"volume":854.4714526686528,"volume_molar":7.916534405188162,"formula_full":"Ni1 H36 C12 S6 I4 O6","formula_reduced":"NiH36C12S6(I2O3)2","formula_anonymous":"AB4C6D6E12F36","energy":-321.88951273000004,"energy_per_atom":-4.952146349692308,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-315.22651273,"band_gap":1.871,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.0004959,"is_theoretical":true,"updated_at":"2021-11-28T01:37:10.063000Z","spacegroup":148},{"id":"mp-1202532","created_at":"2022-09-04T14:44:03.331725Z","structure_string":"Ni2 H48 C12 S12 Br4 N24\n1.0\n0.000000 -9.064394 0.000000\n-11.841597 -4.532197 0.000000\n-0.493858 -4.532197 -12.390361\nNi H C S Br N\n2 48 12 12 4 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.831951 0.581707 0.237037 H\n0.349305 0.081707 0.737037 H\n0.168049 0.418293 0.762963 H\n0.650695 0.918293 0.262963 H\n0.884047 0.546703 0.102526 H\n0.466724 0.046703 0.602526 H\n0.115953 0.453297 0.897474 H\n0.533276 0.953297 0.397474 H\n0.013270 0.612452 0.298457 H\n0.075821 0.112452 0.798457 H\n0.986730 0.387548 0.701543 H\n0.924179 0.887548 0.201543 H\n0.212814 0.609528 0.211037 H\n0.966621 0.109528 0.711037 H\n0.787186 0.390472 0.788963 H\n0.033379 0.890472 0.288963 H\n0.494194 0.132811 0.889764 H\n0.483231 0.632811 0.389764 H\n0.505806 0.867189 0.110236 H\n0.516769 0.367189 0.610236 H\n0.657655 0.040563 0.935289 H\n0.366494 0.540563 0.435289 H\n0.342345 0.959437 0.064711 H\n0.633506 0.459437 0.564711 H\n0.794022 0.251469 0.975313 H\n0.979197 0.751469 0.475313 H\n0.205978 0.748531 0.024687 H\n0.020803 0.248531 0.524687 H\n0.822861 0.105259 0.984562 H\n0.087317 0.605259 0.484562 H\n0.177139 0.894741 0.015438 H\n0.912683 0.394741 0.515438 H\n0.219103 0.240405 0.155930 H\n0.384562 0.740405 0.655930 H\n0.780897 0.759595 0.844070 H\n0.615438 0.259595 0.344070 H\n0.331541 0.315100 0.054221 H\n0.299137 0.815100 0.554221 H\n0.668459 0.684900 0.945779 H\n0.700863 0.184900 0.445779 H\n0.318059 0.301421 0.367815 H\n0.012705 0.801421 0.867815 H\n0.681941 0.698579 0.632185 H\n0.987295 0.198579 0.132185 H\n0.223496 0.225595 0.326298 H\n0.224612 0.725595 0.826298 H\n0.776504 0.774405 0.673702 H\n0.775388 0.274405 0.173702 H\n0.065275 0.576450 0.142148 C\n0.216127 0.076450 0.642148 C\n0.934725 0.423550 0.857852 C\n0.783873 0.923550 0.357852 C\n0.636797 0.207418 0.924310 C\n0.231474 0.707418 0.424310 C\n0.363203 0.792582 0.075690 C\n0.768526 0.292582 0.575690 C\n0.347878 0.314133 0.205274 C\n0.132715 0.814133 0.705274 C\n0.652122 0.685867 0.794726 C\n0.867285 0.185867 0.294726 C\n0.204122 0.558818 0.013577 S\n0.223483 0.058818 0.513577 S\n0.795878 0.441182 0.986423 S\n0.776517 0.941182 0.486423 S\n0.525209 0.342555 0.892317 S\n0.239919 0.842555 0.392317 S\n0.474791 0.657445 0.107683 S\n0.760081 0.157445 0.607683 S\n0.477491 0.393562 0.173053 S\n0.955894 0.893562 0.673053 S\n0.522509 0.606438 0.826947 S\n0.044106 0.106438 0.326947 S\n0.196162 0.106105 0.951469 Br\n0.746263 0.606105 0.451469 Br\n0.803838 0.893895 0.048531 Br\n0.253737 0.393895 0.548531 Br\n0.916177 0.566131 0.162000 N\n0.355692 0.066131 0.662000 N\n0.083823 0.433869 0.838000 N\n0.644308 0.933869 0.338000 N\n0.099127 0.602927 0.223261 N\n0.074684 0.102927 0.723261 N\n0.900873 0.397073 0.776739 N\n0.925316 0.897073 0.276739 N\n0.598949 0.119816 0.908599 N\n0.372637 0.619816 0.408599 N\n0.401051 0.880184 0.091401 N\n0.627363 0.380184 0.591401 N\n0.763993 0.185888 0.961820 N\n0.088298 0.685888 0.461820 N\n0.236007 0.814112 0.038180 N\n0.911702 0.314112 0.538180 N\n0.290364 0.291362 0.133796 N\n0.284477 0.791362 0.633796 N\n0.709636 0.708638 0.866204 N\n0.715523 0.208638 0.366204 N\n0.302671 0.271405 0.306230 N\n0.119694 0.771405 0.806230 N\n0.697329 0.728595 0.693770 N\n0.880306 0.228595 0.193770 N\n","nsites":102,"nelements":6,"elements":["Ni","H","C","S","Br","N"],"chemical_system":"Br-C-H-N-Ni-S","density":1.686147638300644,"density_atomic":0.07669501916487903,"volume":1329.942949498719,"volume_molar":7.8520623967165255,"formula_full":"Ni2 H48 C12 S12 Br4 N24","formula_reduced":"NiH24C6S6(BrN6)2","formula_anonymous":"AB2C6D6E12F24","energy":-584.11509668,"energy_per_atom":-5.726618594901961,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-567.27909668,"band_gap":1.0839,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.250614,"is_theoretical":false,"updated_at":"2021-11-28T01:36:26.298000Z","spacegroup":15},{"id":"mp-1190493","created_at":"2022-09-04T14:43:24.041240Z","structure_string":"Ni4 H20 C4 N4 Cl8 O8\n1.0\n-3.804798 -5.690169 1.038916\n-3.805850 5.690862 1.038863\n-0.399841 0.000083 -13.539051\nNi H C N Cl O\n4 20 4 4 8 8\ndirect\n0.999879 0.000173 0.750037 Ni\n0.999812 0.999890 0.499788 Ni\n0.999461 0.999507 0.249999 Ni\n0.000526 0.000305 0.000061 Ni\n0.322990 0.677029 0.125301 H\n0.322866 0.677179 0.625011 H\n0.677102 0.322813 0.374725 H\n0.677294 0.323005 0.875277 H\n0.272287 0.511836 0.367204 H\n0.272446 0.512242 0.867206 H\n0.488007 0.727530 0.382692 H\n0.488246 0.727812 0.882685 H\n0.727620 0.488190 0.132662 H\n0.727548 0.488054 0.632616 H\n0.511925 0.272454 0.117202 H\n0.511857 0.272337 0.617215 H\n0.262353 0.716794 0.310724 H\n0.262598 0.717252 0.810772 H\n0.283084 0.737380 0.439232 H\n0.283458 0.737728 0.939316 H\n0.737571 0.283308 0.189197 H\n0.737522 0.283281 0.689208 H\n0.716942 0.262591 0.060723 H\n0.716736 0.262432 0.560679 H\n0.225847 0.773934 0.125274 C\n0.225808 0.774181 0.625003 C\n0.774123 0.225797 0.374793 C\n0.774225 0.225896 0.875188 C\n0.326322 0.673500 0.374972 N\n0.326558 0.673913 0.874994 N\n0.673621 0.326526 0.124951 N\n0.673550 0.326399 0.624936 N\n0.179876 0.261588 0.155494 Cl\n0.179497 0.261702 0.655393 Cl\n0.738275 0.820171 0.094482 Cl\n0.738052 0.820366 0.594537 Cl\n0.819749 0.737743 0.344520 Cl\n0.820358 0.738027 0.844567 Cl\n0.261933 0.179677 0.405464 Cl\n0.262157 0.180060 0.905439 Cl\n0.172915 0.819756 0.208986 O\n0.173166 0.820237 0.708755 O\n0.180039 0.826782 0.041534 O\n0.179756 0.826773 0.541234 O\n0.826914 0.179660 0.291095 O\n0.826815 0.180004 0.791412 O\n0.819990 0.173155 0.458566 O\n0.820327 0.173034 0.958877 O\n","nsites":48,"nelements":6,"elements":["Ni","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-N-Ni-O","density":2.1649160837835035,"density_atomic":0.08120677330737958,"volume":591.083699611028,"volume_molar":7.415810916664934,"formula_full":"Ni4 H20 C4 N4 Cl8 O8","formula_reduced":"NiH5CN(ClO)2","formula_anonymous":"ABCD2E2F5","energy":-263.7330036,"energy_per_atom":-5.494437575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-241.7170036,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:22.321000Z","spacegroup":15},{"id":"mp-1196382","created_at":"2022-09-04T14:41:32.488995Z","structure_string":"Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.700243 0.000000 0.000000\n-4.748358 -8.824605 0.000000\n-2.128133 0.542874 -10.206133\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.500000 Ni\n0.460279 0.211845 0.624930 H\n0.539721 0.788155 0.375070 H\n0.627095 0.225909 0.703773 H\n0.372905 0.774091 0.296227 H\n0.666199 0.280102 0.366996 H\n0.333801 0.719898 0.633004 H\n0.710669 0.153467 0.346821 H\n0.289331 0.846533 0.653179 H\n0.083922 0.861050 0.395672 H\n0.916078 0.138950 0.604328 H\n0.294916 0.006461 0.330891 H\n0.705084 0.993539 0.669109 H\n0.866955 0.438618 0.833311 H\n0.133045 0.561382 0.166689 H\n0.830119 0.302955 0.922444 H\n0.169881 0.697045 0.077556 H\n0.317670 0.355833 0.968948 H\n0.682330 0.644167 0.031052 H\n0.060778 0.269070 0.185546 H\n0.939222 0.730930 0.814454 H\n0.670951 0.567525 0.481562 H\n0.329049 0.432475 0.518438 H\n0.522587 0.489409 0.333983 H\n0.477413 0.510591 0.666017 H\n0.510953 0.653526 0.164682 H\n0.489047 0.346474 0.835318 H\n0.677991 0.836639 0.161910 H\n0.322009 0.163361 0.838090 H\n0.849658 0.827314 0.505406 H\n0.150342 0.172686 0.494594 H\n0.880974 0.943319 0.368842 H\n0.119026 0.056681 0.631158 H\n0.797049 0.491488 0.143322 H\n0.202951 0.508512 0.856678 H\n0.592142 0.418617 0.152557 H\n0.407858 0.581383 0.847443 H\n0.023625 0.927009 0.081458 H\n0.976375 0.072991 0.918542 H\n0.969222 0.864777 0.119825 H\n0.030778 0.135223 0.880175 H\n0.930592 0.600949 0.492869 H\n0.069408 0.399051 0.507131 H\n0.001350 0.599771 0.348166 H\n0.998650 0.400229 0.651834 H\n0.649037 0.569114 0.374170 C\n0.350963 0.430886 0.625830 C\n0.643356 0.720264 0.192766 C\n0.356644 0.279736 0.807234 C\n0.851045 0.827703 0.398973 C\n0.148955 0.172297 0.601027 C\n0.714022 0.516160 0.182567 C\n0.285978 0.483840 0.817433 C\n0.289035 0.145441 0.175300 C\n0.710965 0.854559 0.824700 C\n0.920485 0.627678 0.387321 C\n0.079515 0.372322 0.612679 C\n0.682754 0.723137 0.336214 N\n0.317246 0.276863 0.663786 N\n0.752089 0.521104 0.326055 N\n0.247911 0.478896 0.673945 N\n0.724798 0.658474 0.129851 N\n0.275202 0.341526 0.870149 N\n0.961875 0.784176 0.364815 N\n0.038125 0.215824 0.635185 N\n0.943119 0.296027 0.186187 Cl\n0.056881 0.703973 0.813813 Cl\n0.548072 0.187691 0.621206 O\n0.451928 0.812309 0.378794 O\n0.619691 0.169770 0.348075 O\n0.380309 0.830230 0.651925 O\n0.290862 0.991716 0.423240 O\n0.709138 0.008284 0.576760 O\n0.778712 0.348643 0.858866 O\n0.221288 0.651357 0.141134 O\n0.255387 0.240605 0.178297 O\n0.744613 0.759395 0.821703 O\n","nsites":77,"nelements":6,"elements":["Ni","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-N-Ni-O","density":1.1216408606129868,"density_atomic":0.08813565021872967,"volume":873.65328115134,"volume_molar":6.83280913575224,"formula_full":"Ni1 H44 C12 N8 Cl2 O10","formula_reduced":"NiH44C12N8(ClO5)2","formula_anonymous":"AB2C8D10E12F44","energy":-418.06410749,"energy_per_atom":-5.429403993376623,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-408.65310749,"band_gap":1.7314,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0000516,"is_theoretical":true,"updated_at":"2021-11-28T01:35:26.989000Z","spacegroup":2},{"id":"mp-818718","created_at":"2022-09-04T14:39:44.112178Z","structure_string":"Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.399677 0.000000 0.000000\n-1.834623 9.269719 0.000000\n-0.654540 -4.908584 8.112896\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.000000 0.000000 Ni\n0.863511 0.522026 0.186965 H\n0.136489 0.477974 0.813035 H\n0.806578 0.613798 0.220190 H\n0.193422 0.386202 0.779810 H\n0.876343 0.378853 0.679259 H\n0.123657 0.621147 0.320741 H\n0.807421 0.080198 0.803304 H\n0.192579 0.919802 0.196696 H\n0.796915 0.378667 0.854730 H\n0.203085 0.621333 0.145270 H\n0.881106 0.190825 0.029198 H\n0.118894 0.809175 0.970802 H\n0.548166 0.643423 0.672483 H\n0.451834 0.356577 0.327517 H\n0.667543 0.836901 0.628952 H\n0.332457 0.163099 0.371048 H\n0.588435 0.945270 0.777319 H\n0.411565 0.054730 0.222681 H\n0.704408 0.048969 0.680568 H\n0.295592 0.951031 0.319432 H\n0.985298 0.196722 0.625447 H\n0.014702 0.803278 0.374553 H\n0.143735 0.332446 0.630092 H\n0.856265 0.667554 0.369908 H\n0.362050 0.383285 0.561696 H\n0.637950 0.616715 0.438304 H\n0.369835 0.296558 0.499255 H\n0.630165 0.703442 0.500745 H\n0.361458 0.658438 0.990807 H\n0.638542 0.341562 0.009193 H\n0.361436 0.022113 0.840428 H\n0.638564 0.977887 0.159572 H\n0.992063 0.078091 0.545521 H\n0.007937 0.921909 0.454479 H\n0.157125 0.117539 0.492138 H\n0.842875 0.882461 0.507862 H\n0.368855 0.538248 0.909917 H\n0.631145 0.461752 0.090083 H\n0.371825 0.810933 0.699482 H\n0.628175 0.189067 0.300518 H\n0.150973 0.484145 0.982113 H\n0.849027 0.515855 0.017887 H\n0.988979 0.716669 0.824918 H\n0.011021 0.283331 0.175082 H\n0.106508 0.184855 0.652054 C\n0.893492 0.815145 0.347946 C\n0.326200 0.238999 0.580845 C\n0.673800 0.761001 0.419155 C\n0.323189 0.875836 0.861408 C\n0.676811 0.124164 0.138592 C\n0.113537 0.061793 0.572911 C\n0.886463 0.938207 0.427089 C\n0.329378 0.755113 0.780823 C\n0.670622 0.244887 0.219177 C\n0.110227 0.700253 0.853375 C\n0.889773 0.299747 0.146625 C\n0.163008 0.264176 0.540554 N\n0.836992 0.735824 0.459446 N\n0.384221 0.949410 0.754067 N\n0.615779 0.050590 0.245933 N\n0.159761 0.895238 0.826878 N\n0.840239 0.104762 0.173122 N\n0.166217 0.769257 0.745954 N\n0.833783 0.230743 0.254046 N\n0.688905 0.292735 0.441411 Cl\n0.311095 0.707265 0.558589 Cl\n0.847303 0.688336 0.138550 O\n0.152697 0.311664 0.861450 O\n0.883650 0.177196 0.797822 O\n0.116350 0.822804 0.202178 O\n0.889061 0.259250 0.939401 O\n0.110939 0.740750 0.060599 O\n0.652681 0.642068 0.705792 O\n0.347319 0.357932 0.294208 O\n0.697336 0.945309 0.782777 O\n0.302664 0.054691 0.217223 O\n","nsites":77,"nelements":6,"elements":["Ni","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-N-Ni-O","density":1.3862371265041817,"density_atomic":0.10892694336671961,"volume":706.8958112665242,"volume_molar":5.528605296235588,"formula_full":"Ni1 H44 C12 N8 Cl2 O10","formula_reduced":"NiH44C12N8(ClO5)2","formula_anonymous":"AB2C8D10E12F44","energy":-249.18087781,"energy_per_atom":-3.2361152962337663,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-239.76987781,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.4195903,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.537000Z","spacegroup":2},{"id":"mp-1348675","created_at":"2022-09-04T14:39:41.090857Z","structure_string":"Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.399677 0.000000 0.000000\n-1.834623 9.269719 0.000000\n-0.654540 -4.908584 8.112896\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.000000 0.000000 Ni\n0.863511 0.708991 0.186965 H\n0.136489 0.291009 0.813035 H\n0.806578 0.833988 0.220190 H\n0.193422 0.166012 0.779810 H\n0.876343 0.058112 0.679259 H\n0.123657 0.941888 0.320741 H\n0.807421 0.883502 0.803304 H\n0.192579 0.116498 0.196696 H\n0.796915 0.233396 0.854730 H\n0.203085 0.766604 0.145270 H\n0.881106 0.220023 0.029198 H\n0.118894 0.779977 0.970802 H\n0.548166 0.315905 0.672483 H\n0.451834 0.684095 0.327517 H\n0.667543 0.465853 0.628952 H\n0.332457 0.534147 0.371048 H\n0.588435 0.722589 0.777319 H\n0.411565 0.277411 0.222681 H\n0.704408 0.729537 0.680568 H\n0.295592 0.270463 0.319432 H\n0.985298 0.822169 0.625447 H\n0.014702 0.177831 0.374553 H\n0.143735 0.962538 0.630092 H\n0.856265 0.037462 0.369908 H\n0.362050 0.944981 0.561696 H\n0.637950 0.055019 0.438304 H\n0.369835 0.795813 0.499255 H\n0.630165 0.204187 0.500745 H\n0.361458 0.649245 0.990807 H\n0.638542 0.350755 0.009193 H\n0.361436 0.862541 0.840428 H\n0.638564 0.137459 0.159572 H\n0.992063 0.623612 0.545521 H\n0.007937 0.376388 0.454479 H\n0.157125 0.609678 0.492138 H\n0.842875 0.390322 0.507862 H\n0.368855 0.448165 0.909917 H\n0.631145 0.551835 0.090083 H\n0.371825 0.510415 0.699482 H\n0.628175 0.489585 0.300518 H\n0.150973 0.466258 0.982113 H\n0.849027 0.533742 0.017887 H\n0.988979 0.541588 0.824918 H\n0.011021 0.458412 0.175082 H\n0.106508 0.836908 0.652054 C\n0.893492 0.163092 0.347946 C\n0.326200 0.819844 0.580845 C\n0.673800 0.180156 0.419155 C\n0.323189 0.737244 0.861408 C\n0.676811 0.262756 0.138592 C\n0.113537 0.634704 0.572911 C\n0.886463 0.365296 0.427089 C\n0.329378 0.535936 0.780823 C\n0.670622 0.464064 0.219177 C\n0.110227 0.553628 0.853375 C\n0.889773 0.446372 0.146625 C\n0.163008 0.804730 0.540554 N\n0.836992 0.195270 0.459446 N\n0.384221 0.703477 0.754067 N\n0.615779 0.296523 0.245933 N\n0.159761 0.722116 0.826878 N\n0.840239 0.277884 0.173122 N\n0.166217 0.515211 0.745954 N\n0.833783 0.484789 0.254046 N\n0.688905 0.734145 0.441411 Cl\n0.311095 0.265855 0.558589 Cl\n0.847303 0.826886 0.138550 O\n0.152697 0.173114 0.861450 O\n0.883650 0.975018 0.797822 O\n0.116350 0.024982 0.202178 O\n0.889061 0.198651 0.939401 O\n0.110939 0.801349 0.060599 O\n0.652681 0.347861 0.705792 O\n0.347319 0.652139 0.294208 O\n0.697336 0.728086 0.782777 O\n0.302664 0.271914 0.217223 O\n","nsites":77,"nelements":6,"elements":["Ni","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-N-Ni-O","density":1.3862371265041817,"density_atomic":0.10892694336671961,"volume":706.8958112665242,"volume_molar":5.528605296235588,"formula_full":"Ni1 H44 C12 N8 Cl2 O10","formula_reduced":"NiH44C12N8(ClO5)2","formula_anonymous":"AB2C8D10E12F44","energy":-297.9645694,"energy_per_atom":-3.869669732467533,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-288.5535694,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1242948,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.761000Z","spacegroup":2},{"id":"mp-1202313","created_at":"2022-09-04T14:44:20.489254Z","structure_string":"Ni2 H28 C4 N20 Cl4 O12\n1.0\n7.964117 0.000000 0.000000\n0.000000 13.226725 0.000000\n-3.917671 0.000000 7.087068\nNi H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.281447 0.868058 0.653233 H\n0.281447 0.631942 0.153233 H\n0.718553 0.131942 0.346767 H\n0.718553 0.368058 0.846767 H\n0.259550 0.056210 0.096903 H\n0.259550 0.443790 0.596903 H\n0.740450 0.943790 0.903097 H\n0.740450 0.556210 0.403097 H\n0.102583 0.816431 0.464840 H\n0.102583 0.683569 0.964840 H\n0.897417 0.183569 0.535160 H\n0.897417 0.316431 0.035160 H\n0.360935 0.845937 0.400129 H\n0.360935 0.654063 0.900129 H\n0.639065 0.154063 0.599871 H\n0.639065 0.345937 0.099871 H\n0.399564 0.212167 0.646670 H\n0.399564 0.287833 0.146670 H\n0.600436 0.787833 0.353330 H\n0.600436 0.712167 0.853330 H\n0.418290 0.953014 0.201626 H\n0.418290 0.546986 0.701626 H\n0.581710 0.046986 0.798374 H\n0.581710 0.453014 0.298374 H\n0.419749 0.289842 0.508963 H\n0.419749 0.210158 0.008963 H\n0.580251 0.710158 0.491037 H\n0.580251 0.789842 0.991037 H\n0.221619 0.982335 0.293365 C\n0.221619 0.517665 0.793365 C\n0.778381 0.017665 0.706635 C\n0.778381 0.482335 0.206635 C\n0.180609 0.882046 0.516020 N\n0.180609 0.617954 0.016020 N\n0.819391 0.117954 0.483980 N\n0.819391 0.382046 0.983980 N\n0.275325 0.902570 0.410803 N\n0.275325 0.597430 0.910803 N\n0.724675 0.097430 0.589197 N\n0.724675 0.402570 0.089197 N\n0.303307 0.995504 0.185420 N\n0.303307 0.504496 0.685420 N\n0.696693 0.004496 0.814580 N\n0.696693 0.495504 0.314580 N\n0.086155 0.043306 0.300381 N\n0.086155 0.456694 0.800381 N\n0.913845 0.956694 0.699619 N\n0.913845 0.543306 0.199619 N\n0.024488 0.127242 0.191762 N\n0.024488 0.372758 0.691762 N\n0.975512 0.872758 0.808238 N\n0.975512 0.627242 0.308238 N\n0.713653 0.904909 0.242661 Cl\n0.713653 0.595091 0.742661 Cl\n0.286347 0.095091 0.757339 Cl\n0.286347 0.404909 0.257339 Cl\n0.907330 0.180677 0.213580 O\n0.907330 0.319323 0.713580 O\n0.092670 0.819323 0.786420 O\n0.092670 0.680677 0.286420 O\n0.079202 0.150340 0.074550 O\n0.079202 0.349660 0.574550 O\n0.920798 0.849660 0.925450 O\n0.920798 0.650340 0.425450 O\n0.494155 0.247985 0.621504 O\n0.494155 0.252015 0.121504 O\n0.505845 0.752015 0.378496 O\n0.505845 0.747985 0.878496 O\n","nsites":70,"nelements":6,"elements":["Ni","H","C","N","Cl","O"],"chemical_system":"C-Cl-H-N-Ni-O","density":1.796320647276642,"density_atomic":0.09376515686327884,"volume":746.5459701845178,"volume_molar":6.4225784518027575,"formula_full":"Ni2 H28 C4 N20 Cl4 O12","formula_reduced":"NiH14C2N10(ClO3)2","formula_anonymous":"AB2C2D6E10F14","energy":-420.39028449,"energy_per_atom":-6.005575492714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-397.38828449,"band_gap":3.1647,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0590264,"is_theoretical":false,"updated_at":"2021-11-28T01:36:28.020000Z","spacegroup":14}]}