HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=57",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=55",
"results": [
{
"id": "mp-1205162",
"created_at": "2022-09-04T14:45:05.358265Z",
"structure_string": "Np4 Cr4 H32 C8 N16 O32\n1.0\n13.167955 0.000000 0.000000\n0.000000 7.230132 0.000000\n0.000000 6.724415 11.425176\nNp Cr H C N O\n4 4 32 8 16 32\ndirect\n0.574155 0.062229 0.199969 Np\n0.925845 0.062229 0.699969 Np\n0.425845 0.937771 0.800031 Np\n0.074155 0.937771 0.300031 Np\n0.510556 0.628412 0.128930 Cr\n0.989444 0.628412 0.628930 Cr\n0.489444 0.371588 0.871070 Cr\n0.010556 0.371588 0.371070 Cr\n0.579742 0.820178 0.586620 H\n0.920258 0.820178 0.086620 H\n0.420258 0.179822 0.413380 H\n0.079742 0.179822 0.913380 H\n0.707445 0.848488 0.611985 H\n0.792555 0.848488 0.111985 H\n0.292555 0.151512 0.388015 H\n0.207445 0.151512 0.888015 H\n0.768904 0.225466 0.321964 H\n0.731096 0.225466 0.821964 H\n0.231096 0.774534 0.678036 H\n0.268904 0.774534 0.178036 H\n0.813378 0.074527 0.464717 H\n0.686622 0.074527 0.964717 H\n0.186622 0.925473 0.535283 H\n0.313378 0.925473 0.035283 H\n0.778848 0.749174 0.337620 H\n0.721152 0.749174 0.837620 H\n0.221152 0.250826 0.662380 H\n0.278848 0.250826 0.162380 H\n0.808311 0.508127 0.463741 H\n0.691689 0.508127 0.963741 H\n0.191689 0.491873 0.536259 H\n0.308311 0.491873 0.036259 H\n0.556056 0.359032 0.559825 H\n0.943944 0.359032 0.059825 H\n0.443944 0.640968 0.440175 H\n0.056056 0.640968 0.940175 H\n0.684688 0.290364 0.587629 H\n0.815312 0.290364 0.087629 H\n0.315312 0.709636 0.412371 H\n0.184688 0.709636 0.912371 H\n0.661484 0.036156 0.442304 C\n0.838516 0.036156 0.942304 C\n0.338516 0.963844 0.557696 C\n0.161484 0.963844 0.057696 C\n0.655587 0.575567 0.436510 C\n0.844413 0.575567 0.936510 C\n0.344413 0.424433 0.563490 C\n0.155587 0.424433 0.063490 C\n0.648410 0.890090 0.555561 N\n0.851590 0.890090 0.055561 N\n0.351590 0.109910 0.444439 N\n0.148410 0.109910 0.944439 N\n0.754458 0.121233 0.407440 N\n0.745542 0.121233 0.907440 N\n0.245542 0.878767 0.592560 N\n0.254458 0.878767 0.092560 N\n0.754956 0.613247 0.409698 N\n0.745044 0.613247 0.909698 N\n0.245044 0.386753 0.590302 N\n0.254956 0.386753 0.090302 N\n0.630191 0.393638 0.534529 N\n0.869809 0.393638 0.034529 N\n0.369809 0.606362 0.465471 N\n0.130191 0.606362 0.965471 N\n0.438678 0.049301 0.214435 O\n0.061322 0.049301 0.714435 O\n0.561322 0.950699 0.785565 O\n0.938678 0.950699 0.285565 O\n0.711543 0.069936 0.189105 O\n0.788457 0.069936 0.689105 O\n0.288457 0.930064 0.810895 O\n0.211543 0.930064 0.310895 O\n0.432396 0.529119 0.237650 O\n0.067604 0.529119 0.737650 O\n0.567604 0.470881 0.762350 O\n0.932396 0.470881 0.262350 O\n0.558584 0.252982 0.996382 O\n0.941416 0.252982 0.496382 O\n0.441416 0.747018 0.003618 O\n0.058584 0.747018 0.503618 O\n0.585711 0.811463 0.134758 O\n0.914289 0.811463 0.634758 O\n0.414289 0.188537 0.865242 O\n0.085711 0.188537 0.365242 O\n0.582678 0.431187 0.134400 O\n0.917322 0.431187 0.634400 O\n0.417322 0.568813 0.865600 O\n0.082678 0.568813 0.365600 O\n0.585757 0.706505 0.371909 O\n0.914243 0.706505 0.871909 O\n0.414243 0.293495 0.628091 O\n0.085757 0.293495 0.128091 O\n0.586684 0.092031 0.370209 O\n0.913316 0.092031 0.870209 O\n0.413316 0.907969 0.629791 O\n0.086684 0.907969 0.129791 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Np",
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-Np-O",
"density": 3.0843353759790384,
"density_atomic": 0.08825590530001032,
"volume": 1087.7459097344818,
"volume_molar": 6.823498937015941,
"formula_full": "Np4 Cr4 H32 C8 N16 O32",
"formula_reduced": "NpCrH8C2(NO2)4",
"formula_anonymous": "ABC2D4E8F8",
"energy": -688.76032988,
"energy_per_atom": -7.174586769583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.00432988,
"band_gap": 0.3299000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9975273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.920000Z",
"spacegroup": 14
},
{
"id": "mp-729296",
"created_at": "2022-09-04T14:47:26.293226Z",
"structure_string": "Ni10 Sb2 H34 C30 N2 O18\n1.0\n10.066069 0.000000 0.000000\n-0.446987 11.450476 0.000000\n-0.341017 -5.541493 10.237243\nNi Sb H C N O\n10 2 34 30 2 18\ndirect\n0.290147 0.613188 0.634434 Ni\n0.709853 0.386812 0.365566 Ni\n0.416932 0.686410 0.446964 Ni\n0.583068 0.313590 0.553036 Ni\n0.319220 0.366102 0.556605 Ni\n0.680780 0.633898 0.443395 Ni\n0.265109 0.477199 0.386040 Ni\n0.734891 0.522801 0.613960 Ni\n0.508243 0.505503 0.727276 Ni\n0.491757 0.494497 0.272724 Ni\n0.542390 0.679786 0.644240 Sb\n0.457610 0.320214 0.355760 Sb\n0.702391 0.884956 0.828228 H\n0.297609 0.115044 0.171772 H\n0.548554 0.877981 0.895525 H\n0.451446 0.122019 0.104475 H\n0.580209 0.088752 0.882229 H\n0.419791 0.911248 0.117771 H\n0.595255 0.998810 0.711055 H\n0.404745 0.001190 0.288945 H\n0.442086 0.992181 0.778952 H\n0.557914 0.007819 0.221048 H\n0.938670 0.998742 0.216878 H\n0.061330 0.001258 0.783122 H\n0.880238 0.887146 0.051275 H\n0.119762 0.112854 0.948725 H\n0.784451 0.900884 0.184748 H\n0.215549 0.099116 0.815252 H\n0.940861 0.587473 0.074556 H\n0.059139 0.412527 0.925444 H\n0.785912 0.665701 0.103131 H\n0.214088 0.334299 0.896869 H\n0.881817 0.651714 0.969303 H\n0.118183 0.348286 0.030697 H\n0.019721 0.735148 0.294038 H\n0.980279 0.264852 0.705962 H\n0.019451 0.911984 0.354760 H\n0.980549 0.088016 0.645240 H\n0.864670 0.814926 0.323509 H\n0.135330 0.185074 0.676491 H\n0.146972 0.716920 0.116370 H\n0.853028 0.283080 0.883630 H\n0.086408 0.781895 0.011756 H\n0.913592 0.218105 0.988244 H\n0.145199 0.893234 0.177553 H\n0.854801 0.106766 0.822447 H\n0.257827 0.761466 0.774837 C\n0.742173 0.238534 0.225163 C\n0.355992 0.843791 0.496069 C\n0.644008 0.156209 0.503931 C\n0.215710 0.219471 0.472159 C\n0.784290 0.780529 0.527841 C\n0.146831 0.351512 0.280115 C\n0.853169 0.648488 0.719885 C\n0.477709 0.599197 0.893775 C\n0.522291 0.400803 0.106225 C\n0.210951 0.488499 0.680529 C\n0.789049 0.511501 0.319471 C\n0.162636 0.609057 0.507670 C\n0.837364 0.390943 0.492330 C\n0.569130 0.671775 0.326669 C\n0.430870 0.328225 0.673331 C\n0.312589 0.569580 0.286481 C\n0.687411 0.430420 0.713519 C\n0.593939 0.878667 0.811278 C\n0.406061 0.121333 0.188722 C\n0.550442 0.995117 0.794139 C\n0.449558 0.004883 0.205861 C\n0.884569 0.904127 0.152010 C\n0.115431 0.095873 0.847990 C\n0.885849 0.664846 0.068566 C\n0.114151 0.335154 0.931434 C\n0.966181 0.815994 0.293234 C\n0.033819 0.184006 0.706766 C\n0.095067 0.796720 0.111619 C\n0.904933 0.203280 0.888381 C\n0.957849 0.795425 0.156447 N\n0.042151 0.204575 0.843553 N\n0.236633 0.857718 0.870137 O\n0.763367 0.142282 0.129863 O\n0.309385 0.943706 0.518817 O\n0.690615 0.056294 0.481183 O\n0.147695 0.122576 0.411691 O\n0.852305 0.877424 0.588309 O\n0.071942 0.264557 0.209319 O\n0.928058 0.735443 0.790681 O\n0.452532 0.658196 0.002902 O\n0.547468 0.341804 0.997098 O\n0.131965 0.493630 0.756509 O\n0.868035 0.506370 0.243491 O\n0.066179 0.665809 0.509470 O\n0.933821 0.334191 0.490530 O\n0.592327 0.737637 0.274196 O\n0.407673 0.262363 0.725804 O\n0.246961 0.585487 0.207823 O\n0.753039 0.414513 0.792177 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Ni",
"Sb",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-Sb",
"density": 2.1686960257277406,
"density_atomic": 0.08135884545714102,
"volume": 1179.9577471950704,
"volume_molar": 7.401949629647093,
"formula_full": "Ni10 Sb2 H34 C30 N2 O18",
"formula_reduced": "Ni5SbH17C15NO9",
"formula_anonymous": "ABC5D9E15F17",
"energy": -591.64474769,
"energy_per_atom": -6.162966121770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.76274769,
"band_gap": 1.4675999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.774000Z",
"spacegroup": 2
},
{
"id": "mp-1197228",
"created_at": "2022-09-04T14:44:52.970857Z",
"structure_string": "Ni2 P8 H36 C4 N4 O30\n1.0\n-9.337408 0.000000 0.000000\n-0.064936 -9.404758 0.000000\n3.146722 0.184305 8.984243\nNi P H C N O\n2 8 36 4 4 30\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.290053 0.200423 0.482707 P\n0.709947 0.799577 0.517293 P\n0.246894 0.142191 0.787395 P\n0.753106 0.857809 0.212605 P\n0.198297 0.703202 0.478650 P\n0.801703 0.296798 0.521350 P\n0.434407 0.643667 0.778909 P\n0.565593 0.356333 0.221091 P\n0.418774 0.158307 0.326598 H\n0.581226 0.841693 0.673402 H\n0.388185 0.146619 0.036186 H\n0.611815 0.853381 0.963814 H\n0.964196 0.659723 0.311474 H\n0.035804 0.340277 0.688526 H\n0.523769 0.601491 0.017017 H\n0.476231 0.398509 0.982983 H\n0.178377 0.458392 0.261767 H\n0.821623 0.541608 0.738233 H\n0.210462 0.490825 0.117745 H\n0.789538 0.509175 0.882255 H\n0.079998 0.841053 0.054219 H\n0.920002 0.158947 0.945781 H\n0.188071 0.967274 0.080158 H\n0.811929 0.032726 0.919842 H\n0.103590 0.125649 0.182966 H\n0.896410 0.874351 0.817034 H\n0.128272 0.267798 0.110058 H\n0.871728 0.732202 0.889942 H\n0.555191 0.184170 0.865527 H\n0.444809 0.815830 0.134473 H\n0.512009 0.316663 0.741666 H\n0.487991 0.683337 0.258334 H\n0.610351 0.173880 0.719391 H\n0.389649 0.826120 0.280609 H\n0.134881 0.682358 0.840007 H\n0.865119 0.317642 0.159993 H\n0.025409 0.738779 0.669354 H\n0.974591 0.261221 0.330646 H\n0.173890 0.832179 0.764920 H\n0.826110 0.167821 0.235080 H\n0.397854 0.020200 0.662681 H\n0.602146 0.979800 0.337319 H\n0.196463 0.528633 0.665227 H\n0.803537 0.471367 0.334773 H\n0.373997 0.133704 0.673342 C\n0.626003 0.866296 0.326658 C\n0.231739 0.640572 0.671310 C\n0.768261 0.359428 0.328690 C\n0.520747 0.206593 0.753654 N\n0.479253 0.793407 0.246346 N\n0.138200 0.726021 0.743150 N\n0.861800 0.273979 0.256850 N\n0.120556 0.166068 0.436297 O\n0.879444 0.833932 0.563703 O\n0.324326 0.356947 0.476761 O\n0.675674 0.643053 0.523239 O\n0.367364 0.105225 0.389330 O\n0.632636 0.894775 0.610670 O\n0.194778 0.293431 0.798152 O\n0.805222 0.706569 0.201848 O\n0.130188 0.025110 0.724495 O\n0.869812 0.974890 0.275505 O\n0.362028 0.088989 0.941623 O\n0.637972 0.911011 0.058377 O\n0.162818 0.859622 0.479484 O\n0.837182 0.140378 0.520516 O\n0.058498 0.610315 0.381984 O\n0.941502 0.389685 0.618016 O\n0.340374 0.662233 0.442684 O\n0.659626 0.337767 0.557316 O\n0.510186 0.517651 0.729335 O\n0.489814 0.482349 0.270665 O\n0.506593 0.788805 0.786102 O\n0.493407 0.211195 0.213898 O\n0.422805 0.616099 0.942991 O\n0.577195 0.383901 0.057009 O\n0.138585 0.441596 0.153771 O\n0.861415 0.558404 0.846229 O\n0.188579 0.865559 0.100759 O\n0.811421 0.134441 0.899241 O\n0.102780 0.164380 0.088456 O\n0.897220 0.835620 0.911544 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ni",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-P",
"density": 2.074228480127421,
"density_atomic": 0.10646916189799323,
"volume": 788.9608455871884,
"volume_molar": 5.656230078874612,
"formula_full": "Ni2 P8 H36 C4 N4 O30",
"formula_reduced": "NiP4H18C2N2O15",
"formula_anonymous": "AB2C2D4E15F18",
"energy": -510.1180093800001,
"energy_per_atom": -6.072833445000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.98200938,
"band_gap": 4.560899999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9996103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.072000Z",
"spacegroup": 2
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 C\n0.823350 0.253549 0.823881 C\n0.323350 0.246451 0.176119 C\n0.892985 0.973108 0.132808 C\n0.176650 0.253549 0.676119 C\n0.502315 0.222996 0.607037 C\n0.749909 0.630091 0.086794 C\n0.497685 0.222996 0.892963 C\n0.234993 0.422255 0.601954 C\n0.002315 0.722996 0.892963 C\n0.676650 0.753549 0.823881 C\n0.392985 0.473108 0.367192 C\n0.765007 0.577745 0.398046 C\n0.734993 0.922255 0.898046 C\n0.676650 0.246451 0.323881 C\n0.323350 0.753549 0.676119 C\n0.749909 0.369909 0.586794 C\n0.500000 0.199196 0.750000 C\n0.892985 0.026892 0.632808 C\n0.734993 0.077745 0.398046 C\n0.750091 0.130091 0.086794 C\n0.607015 0.473108 0.132808 C\n0.497685 0.777004 0.392963 C\n0.392985 0.526892 0.867192 C\n0.107015 0.026892 0.867192 C\n0.500000 0.800804 0.250000 C\n0.234993 0.577745 0.101954 C\n0.997685 0.722996 0.607037 C\n0.000000 0.300804 0.250000 C\n0.750091 0.869909 0.586794 C\n0.502315 0.777004 0.107037 C\n0.249909 0.869909 0.913206 C\n0.249909 0.130091 0.413206 C\n0.265007 0.077745 0.101954 C\n0.107015 0.973108 0.367192 C\n0.250091 0.630091 0.413206 C\n0.176650 0.746451 0.176119 C\n0.607015 0.526892 0.632808 C\n0.765007 0.422255 0.898046 C\n0.997685 0.277004 0.107037 C\n0.265007 0.922255 0.601954 C\n0.002315 0.277004 0.392963 C\n0.219686 0.565920 0.260985 S\n0.219686 0.434080 0.760985 S\n0.719686 0.934080 0.739015 S\n0.780314 0.434080 0.739015 S\n0.280314 0.065920 0.260985 S\n0.280314 0.934080 0.760985 S\n0.719686 0.065920 0.239015 S\n0.780314 0.565920 0.239015 S\n0.495426 0.825536 0.441411 O\n0.000000 0.617489 0.750000 O\n0.500000 0.117489 0.750000 O\n0.504574 0.825536 0.058589 O\n0.995426 0.674464 0.558589 O\n0.004574 0.325536 0.441411 O\n0.500000 0.882511 0.250000 O\n0.504574 0.174464 0.558589 O\n0.004574 0.674464 0.941411 O\n0.995426 0.325536 0.058589 O\n0.000000 0.382511 0.250000 O\n0.495426 0.174464 0.941411 O\n0.556303 0.526184 0.567167 F\n0.211806 0.081296 0.868592 F\n0.110161 0.557162 0.106039 F\n0.254286 0.626814 0.041725 F\n0.389839 0.057162 0.106039 F\n0.195927 0.713324 0.398347 F\n0.181764 0.139935 0.473460 F\n0.254286 0.373186 0.541725 F\n0.211806 0.918704 0.368592 F\n0.711806 0.581296 0.631408 F\n0.556303 0.473816 0.067167 F\n0.201052 0.996403 0.097189 F\n0.701052 0.496403 0.402811 F\n0.389839 0.942838 0.606039 F\n0.201052 0.003597 0.597189 F\n0.554620 0.218150 0.324155 F\n0.610161 0.942838 0.893961 F\n0.693374 0.697731 0.766791 F\n0.977180 0.933075 0.177412 F\n0.943697 0.026184 0.567167 F\n0.193374 0.197731 0.733209 F\n0.306626 0.302269 0.233209 F\n0.804073 0.713324 0.101653 F\n0.054620 0.281850 0.675845 F\n0.788194 0.081296 0.631408 F\n0.054620 0.718150 0.175845 F\n0.318236 0.639935 0.473460 F\n0.943697 0.973816 0.067167 F\n0.298948 0.496403 0.097189 F\n0.554620 0.781850 0.824155 F\n0.745714 0.373186 0.958275 F\n0.788194 0.918704 0.131408 F\n0.843834 0.568149 0.074357 F\n0.754286 0.873186 0.958275 F\n0.245714 0.126814 0.041725 F\n0.056303 0.026184 0.932833 F\n0.681764 0.639935 0.026540 F\n0.181764 0.860065 0.973460 F\n0.693374 0.302269 0.266791 F\n0.656166 0.931851 0.574357 F\n0.701052 0.503597 0.902811 F\n0.843834 0.431851 0.574357 F\n0.798948 0.996403 0.402811 F\n0.745714 0.626814 0.458275 F\n0.806626 0.802269 0.266791 F\n0.522820 0.566925 0.677412 F\n0.193374 0.802269 0.233209 F\n0.443697 0.473816 0.432833 F\n0.803501 0.201746 0.882694 F\n0.696499 0.701746 0.882694 F\n0.022820 0.933075 0.322588 F\n0.945380 0.718150 0.324155 F\n0.303501 0.701746 0.617306 F\n0.977180 0.066925 0.677412 F\n0.818236 0.860065 0.526540 F\n0.303501 0.298254 0.117306 F\n0.477180 0.433075 0.322588 F\n0.803501 0.798254 0.382694 F\n0.022820 0.066925 0.822588 F\n0.196499 0.798254 0.117306 F\n0.477180 0.566925 0.822588 F\n0.304073 0.213324 0.398347 F\n0.798948 0.003597 0.902811 F\n0.196499 0.201746 0.617306 F\n0.445380 0.781850 0.675845 F\n0.318236 0.360065 0.973460 F\n0.056303 0.973816 0.432833 F\n0.298948 0.503597 0.597189 F\n0.711806 0.418704 0.131408 F\n0.110161 0.442838 0.606039 F\n0.343834 0.068149 0.425643 F\n0.695927 0.213324 0.101653 F\n0.156166 0.568149 0.425643 F\n0.681764 0.360065 0.526540 F\n0.945380 0.281850 0.824155 F\n0.610161 0.057162 0.393961 F\n0.656166 0.068149 0.074357 F\n0.889839 0.557162 0.393961 F\n0.443697 0.526184 0.932833 F\n0.696499 0.298254 0.382694 F\n0.889839 0.442838 0.893961 F\n0.343834 0.931851 0.925643 F\n0.818236 0.139935 0.026540 F\n0.288194 0.581296 0.868592 F\n0.245714 0.873186 0.541725 F\n0.304073 0.786676 0.898347 F\n0.195927 0.286676 0.898347 F\n0.306626 0.697731 0.733209 F\n0.156166 0.431851 0.925643 F\n0.804073 0.286676 0.601653 F\n0.695927 0.786676 0.601653 F\n0.754286 0.126814 0.458275 F\n0.445380 0.218150 0.175845 F\n0.806626 0.197731 0.766791 F\n0.288194 0.418704 0.368592 F\n0.522820 0.433075 0.177412 F\n",
"nsites": 184,
"nelements": 6,
"elements": [
"Ni",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Ni-O-P-S",
"density": 2.1547885302532945,
"density_atomic": 0.06340126792663141,
"volume": 2902.150162247964,
"volume_molar": 9.49845477375765,
"formula_full": "Ni8 P16 C44 S8 O12 F96",
"formula_reduced": "Ni2P4C11S2(OF8)3",
"formula_anonymous": "A2B2C3D4E11F24",
"energy": -1076.59129021,
"energy_per_atom": -5.851039620706521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.64329021,
"band_gap": 4.396599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.688000Z",
"spacegroup": 60
},
{
"id": "mp-1197007",
"created_at": "2022-09-04T14:39:58.810126Z",
"structure_string": "Ni1 H20 Pt1 C4 N4 O12\n1.0\n-3.622701 3.793413 7.476489\n3.622701 -3.793413 7.476489\n3.622701 3.793413 -7.476489\nNi H Pt C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.500000 0.000000 Ni\n0.629794 0.808888 0.608393 H\n0.200494 0.021401 0.391607 H\n0.799506 0.191112 0.820906 H\n0.370206 0.978599 0.179094 H\n0.637693 0.022281 0.854277 H\n0.168004 0.783416 0.145723 H\n0.831996 0.977719 0.615412 H\n0.362307 0.216584 0.384588 H\n0.699580 0.818336 0.834579 H\n0.983757 0.865001 0.165421 H\n0.016243 0.181664 0.881244 H\n0.300420 0.134999 0.118756 H\n0.810140 0.422327 0.606109 H\n0.816218 0.204031 0.393891 H\n0.183782 0.577673 0.387813 H\n0.189860 0.795969 0.612187 H\n0.795675 0.444703 0.348940 H\n0.095763 0.446735 0.651060 H\n0.904237 0.555297 0.350972 H\n0.204325 0.553265 0.649028 H\n0.000000 0.000000 0.000000 Pt\n0.682065 0.788404 0.110371 C\n0.678033 0.571694 0.889629 C\n0.321967 0.211596 0.893661 C\n0.317935 0.428306 0.106339 C\n0.708700 0.901978 0.802092 N\n0.099886 0.906608 0.197908 N\n0.900114 0.098022 0.806723 N\n0.291300 0.093392 0.193277 N\n0.609044 0.792262 0.193554 O\n0.598708 0.415490 0.806446 O\n0.401292 0.207738 0.816782 O\n0.390956 0.584510 0.183218 O\n0.757580 0.940895 0.187751 O\n0.753144 0.569829 0.812249 O\n0.246856 0.059105 0.816685 O\n0.242420 0.430171 0.183315 O\n0.774720 0.500000 0.274720 O\n0.225280 0.500000 0.725280 O\n0.853582 0.353582 0.500000 O\n0.146418 0.646418 0.500000 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ni",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-Pt",
"density": 2.3030458134538363,
"density_atomic": 0.10219484310065086,
"volume": 410.97964168930275,
"volume_molar": 5.892802980350823,
"formula_full": "Ni1 H20 Pt1 C4 N4 O12",
"formula_reduced": "NiH20PtC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -253.67535216,
"energy_per_atom": -6.039889337142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.44635216,
"band_gap": 2.3293,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011847,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.371000Z",
"spacegroup": 23
},
{
"id": "mp-1201334",
"created_at": "2022-09-04T14:41:25.507815Z",
"structure_string": "Ni1 H20 Pd1 C4 N4 O12\n1.0\n7.190677 0.000000 0.000000\n0.000000 7.451019 0.000000\n3.595339 3.725510 7.517082\nNi H Pd C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.030816 0.704837 0.167982 H\n0.801202 0.127181 0.167982 H\n0.969184 0.872819 0.832018 H\n0.198798 0.295163 0.832018 H\n0.788293 0.672313 0.200876 H\n0.010831 0.126811 0.200876 H\n0.211707 0.873189 0.799124 H\n0.989169 0.327687 0.799124 H\n0.879769 0.484103 0.313582 H\n0.806650 0.202315 0.313582 H\n0.120231 0.797685 0.686418 H\n0.193350 0.515897 0.686418 H\n0.204954 0.321788 0.370971 H\n0.424075 0.307241 0.370971 H\n0.795046 0.692759 0.629029 H\n0.575925 0.678212 0.629029 H\n0.448835 0.593290 0.108544 H\n0.442621 0.298166 0.108544 H\n0.551165 0.701834 0.891456 H\n0.557379 0.406710 0.891456 H\n0.000000 0.500000 0.000000 Pd\n0.571663 0.172586 0.638845 C\n0.789493 0.188570 0.638845 C\n0.428337 0.811430 0.361155 C\n0.210507 0.827414 0.361155 C\n0.913291 0.603186 0.191646 N\n0.895063 0.205169 0.191646 N\n0.086709 0.794831 0.808354 N\n0.104937 0.396814 0.808354 N\n0.567617 0.232615 0.490418 O\n0.941965 0.276967 0.490418 O\n0.432383 0.723033 0.509582 O\n0.058035 0.767385 0.509582 O\n0.415736 0.098823 0.791111 O\n0.793153 0.110066 0.791111 O\n0.584264 0.889934 0.208889 O\n0.206847 0.901177 0.208889 O\n0.354813 0.354813 0.290374 O\n0.645187 0.645187 0.709626 O\n0.500000 0.723303 0.000000 O\n0.500000 0.276697 0.000000 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ni",
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-Pd",
"density": 1.9845472307263918,
"density_atomic": 0.104283248376944,
"volume": 402.74924931553807,
"volume_molar": 5.774792072291676,
"formula_full": "Ni1 H20 Pd1 C4 N4 O12",
"formula_reduced": "NiH20PdC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -252.73446314,
"energy_per_atom": -6.017487217619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.50546314,
"band_gap": 3.0660000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0197312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.256000Z",
"spacegroup": 23
},
{
"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-696909",
"created_at": "2022-09-04T14:40:14.474284Z",
"structure_string": "Ni2 H32 C4 S6 N12 O14\n1.0\n16.629785 0.000000 0.000000\n0.000000 6.537935 0.000000\n0.000000 1.308695 6.917230\nNi H C S N O\n2 32 4 6 12 14\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.653268 0.926486 0.046948 H\n0.153268 0.073514 0.953052 H\n0.346732 0.073514 0.953052 H\n0.846732 0.926486 0.046948 H\n0.619096 0.817475 0.866578 H\n0.119096 0.182525 0.133422 H\n0.380904 0.182525 0.133422 H\n0.880904 0.817475 0.866578 H\n0.655594 0.552874 0.138692 H\n0.155594 0.447126 0.861308 H\n0.344406 0.447126 0.861308 H\n0.844406 0.552874 0.138692 H\n0.585640 0.282552 0.333736 H\n0.085640 0.717448 0.666264 H\n0.414360 0.717448 0.666264 H\n0.914360 0.282552 0.333736 H\n0.480854 0.318974 0.374754 H\n0.980854 0.681026 0.625246 H\n0.519146 0.681026 0.625246 H\n0.019146 0.318974 0.374754 H\n0.250000 0.646047 0.205885 H\n0.750000 0.353953 0.794115 H\n0.250000 0.660866 0.423566 H\n0.750000 0.339134 0.576434 H\n0.346061 0.111949 0.484543 H\n0.846061 0.888051 0.515457 H\n0.653939 0.888051 0.515457 H\n0.153939 0.111949 0.484543 H\n0.329804 0.345429 0.379677 H\n0.829804 0.654571 0.620323 H\n0.670196 0.654571 0.620323 H\n0.170196 0.345429 0.379677 H\n0.535254 0.566730 0.213244 C\n0.035254 0.433270 0.786756 C\n0.464746 0.433270 0.786756 C\n0.964746 0.566730 0.213244 C\n0.448092 0.711659 0.195302 S\n0.948092 0.288341 0.804698 S\n0.551908 0.288341 0.804698 S\n0.051908 0.711659 0.195302 S\n0.250000 0.812226 0.781802 S\n0.750000 0.187774 0.218198 S\n0.606203 0.839393 0.006662 N\n0.106203 0.160607 0.993338 N\n0.393797 0.160607 0.993338 N\n0.893797 0.839393 0.006662 N\n0.603947 0.643998 0.130577 N\n0.103947 0.356002 0.869423 N\n0.396053 0.356002 0.869423 N\n0.896053 0.643998 0.130577 N\n0.534249 0.373414 0.313295 N\n0.034249 0.626586 0.686705 N\n0.465751 0.626586 0.686705 N\n0.965751 0.373414 0.313295 N\n0.250000 0.912218 0.956870 O\n0.750000 0.087782 0.043130 O\n0.250000 0.580072 0.844667 O\n0.750000 0.419928 0.155333 O\n0.323394 0.876334 0.662948 O\n0.823394 0.123666 0.337052 O\n0.676606 0.123666 0.337052 O\n0.176606 0.876334 0.662948 O\n0.250000 0.560463 0.336098 O\n0.750000 0.439537 0.663902 O\n0.367371 0.227670 0.386303 O\n0.867371 0.772330 0.613697 O\n0.632629 0.772330 0.613697 O\n0.132629 0.227670 0.386303 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.7269401995680025,
"density_atomic": 0.09307618855155582,
"volume": 752.0720507504055,
"volume_molar": 6.470119644686866,
"formula_full": "Ni2 H32 C4 S6 N12 O14",
"formula_reduced": "NiH16C2S3N6O7",
"formula_anonymous": "AB2C3D6E7F16",
"energy": -404.45147294,
"energy_per_atom": -5.777878184857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.41947294,
"band_gap": 2.0363,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.179000Z",
"spacegroup": 11
},
{
"id": "mp-1197156",
"created_at": "2022-09-04T14:42:19.622130Z",
"structure_string": "Ni2 H40 C24 S4 N4 O16\n1.0\n5.242584 0.000000 0.000000\n0.000000 13.313094 0.000000\n0.000000 12.535358 13.707181\nNi H C S N O\n2 40 24 4 4 16\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.326870 0.057465 0.338082 H\n0.173130 0.057465 0.838082 H\n0.673130 0.942535 0.661918 H\n0.826870 0.942535 0.161918 H\n0.083739 0.007877 0.408118 H\n0.416261 0.007877 0.908118 H\n0.916261 0.992123 0.591882 H\n0.583739 0.992123 0.091882 H\n0.483484 0.158585 0.166426 H\n0.016516 0.158585 0.666426 H\n0.516516 0.841415 0.833574 H\n0.983484 0.841415 0.333574 H\n0.647319 0.027529 0.247386 H\n0.852681 0.027529 0.747386 H\n0.352681 0.972471 0.752614 H\n0.147319 0.972471 0.252614 H\n0.129202 0.415557 0.664813 H\n0.370798 0.415557 0.164813 H\n0.870798 0.584443 0.335187 H\n0.629202 0.584443 0.835187 H\n0.338946 0.336407 0.765797 H\n0.161054 0.336407 0.265797 H\n0.661054 0.663593 0.234203 H\n0.838946 0.663593 0.734203 H\n0.226150 0.506856 0.699776 H\n0.273850 0.506856 0.199776 H\n0.773850 0.493144 0.300224 H\n0.726150 0.493144 0.800224 H\n0.709375 0.309687 0.692407 H\n0.790625 0.309687 0.192407 H\n0.290625 0.690313 0.307593 H\n0.209375 0.690313 0.807593 H\n0.473482 0.353867 0.606418 H\n0.026518 0.353867 0.106418 H\n0.526518 0.646133 0.393582 H\n0.973482 0.646133 0.893582 H\n0.766295 0.448429 0.564426 H\n0.733705 0.448429 0.064426 H\n0.233705 0.551571 0.435574 H\n0.266295 0.551571 0.935574 H\n0.512624 0.725294 0.570027 C\n0.987376 0.725294 0.070027 C\n0.487376 0.274706 0.429973 C\n0.012624 0.274706 0.929973 C\n0.584910 0.613934 0.577343 C\n0.915090 0.613934 0.077343 C\n0.415090 0.386066 0.422657 C\n0.084910 0.386066 0.922657 C\n0.786045 0.699192 0.502038 C\n0.713955 0.699192 0.002038 C\n0.213955 0.300808 0.497962 C\n0.286045 0.300808 0.997962 C\n0.710874 0.809599 0.498971 C\n0.789126 0.809599 0.998971 C\n0.289126 0.190401 0.501029 C\n0.210874 0.190401 0.001029 C\n0.286013 0.433787 0.693979 C\n0.213987 0.433787 0.193979 C\n0.713987 0.566213 0.306021 C\n0.786013 0.566213 0.806021 C\n0.621901 0.395358 0.621881 C\n0.878099 0.395358 0.121881 C\n0.378099 0.604642 0.378119 C\n0.121901 0.604642 0.878119 C\n0.303407 0.769663 0.612176 S\n0.196593 0.769663 0.112176 S\n0.696593 0.230337 0.387824 S\n0.803407 0.230337 0.887824 S\n0.504036 0.488289 0.628432 N\n0.995964 0.488289 0.128432 N\n0.495964 0.511711 0.371568 N\n0.004036 0.511711 0.871568 N\n0.937255 0.683035 0.458747 O\n0.562745 0.683035 0.958747 O\n0.062745 0.316965 0.541253 O\n0.437255 0.316965 0.041253 O\n0.769489 0.931560 0.455030 O\n0.730511 0.931560 0.955030 O\n0.230511 0.068440 0.544970 O\n0.269489 0.068440 0.044970 O\n0.247221 0.058809 0.385640 O\n0.252779 0.058809 0.885640 O\n0.752779 0.941191 0.614360 O\n0.747221 0.941191 0.114360 O\n0.478996 0.069718 0.235029 O\n0.021004 0.069718 0.735029 O\n0.521004 0.930282 0.764971 O\n0.978996 0.930282 0.264971 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.5382506860453908,
"density_atomic": 0.09407407693979275,
"volume": 956.6928842427001,
"volume_molar": 6.401488014444362,
"formula_full": "Ni2 H40 C24 S4 N4 O16",
"formula_reduced": "NiH20C12S2(NO4)2",
"formula_anonymous": "AB2C2D8E12F20",
"energy": -548.82148176,
"energy_per_atom": -6.098016464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.29148176,
"band_gap": 2.5194,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9979627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.469000Z",
"spacegroup": 14
},
{
"id": "mp-554559",
"created_at": "2022-09-04T14:46:08.909300Z",
"structure_string": "Ni2 H64 C16 S8 N4 O20\n1.0\n10.684139 0.000000 0.000000\n0.000000 10.206243 0.000000\n0.000000 6.745872 9.752191\nNi H C S N O\n2 64 16 8 4 20\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.469771 0.818223 0.762253 H\n0.583923 0.398065 0.623884 H\n0.487429 0.174717 0.828793 H\n0.402873 0.879230 0.376092 H\n0.495460 0.584030 0.731674 H\n0.504540 0.415970 0.268326 H\n0.012571 0.174717 0.328793 H\n0.766538 0.343517 0.208716 H\n0.123806 0.656153 0.498645 H\n0.916077 0.398065 0.123884 H\n0.863539 0.117570 0.416882 H\n0.695280 0.510512 0.850172 H\n0.243220 0.688311 0.073032 H\n0.458226 0.190574 0.583286 H\n0.902873 0.120770 0.123908 H\n0.256780 0.688311 0.573032 H\n0.136461 0.882430 0.583118 H\n0.093162 0.435213 0.229401 H\n0.743220 0.311689 0.426968 H\n0.339873 0.912191 0.708234 H\n0.003139 0.845469 0.511591 H\n0.660127 0.087809 0.291766 H\n0.503139 0.154531 0.988409 H\n0.969771 0.181777 0.737747 H\n0.266538 0.656483 0.291284 H\n0.530229 0.181777 0.237747 H\n0.073881 0.417571 0.387915 H\n0.926119 0.582429 0.612085 H\n0.839873 0.087809 0.791766 H\n0.496861 0.845469 0.011591 H\n0.083923 0.601935 0.876116 H\n0.906838 0.564787 0.770599 H\n0.160127 0.912191 0.208234 H\n0.041774 0.190574 0.083286 H\n0.804720 0.510512 0.350172 H\n0.573881 0.582429 0.112085 H\n0.327870 0.457858 0.367968 H\n0.172130 0.457858 0.867968 H\n0.996861 0.154531 0.488409 H\n0.623806 0.343847 0.001355 H\n0.363539 0.882430 0.083118 H\n0.097127 0.879230 0.876092 H\n0.876194 0.343847 0.501355 H\n0.304720 0.489488 0.149828 H\n0.672130 0.542142 0.632032 H\n0.512571 0.825283 0.171207 H\n0.958226 0.809426 0.916714 H\n0.733462 0.343517 0.708716 H\n0.593162 0.564787 0.270599 H\n0.756780 0.311689 0.926968 H\n0.636461 0.117570 0.916882 H\n0.376194 0.656153 0.998645 H\n0.030229 0.818223 0.262253 H\n0.541774 0.809426 0.416714 H\n0.004540 0.584030 0.231674 H\n0.995460 0.415970 0.768326 H\n0.426119 0.417571 0.887915 H\n0.416077 0.601935 0.376116 H\n0.233462 0.656483 0.791284 H\n0.195280 0.489488 0.649828 H\n0.987429 0.825283 0.671207 H\n0.597127 0.120770 0.623908 H\n0.827870 0.542142 0.132032 H\n0.406838 0.435213 0.729401 H\n0.469559 0.457885 0.789493 C\n0.648942 0.415485 0.685702 C\n0.851058 0.415485 0.185702 C\n0.327425 0.616476 0.094225 C\n0.030441 0.457885 0.289493 C\n0.672575 0.383524 0.905775 C\n0.148942 0.584515 0.814298 C\n0.172575 0.616476 0.594225 C\n0.948829 0.188298 0.393833 C\n0.051171 0.811702 0.606167 C\n0.969559 0.542115 0.710507 C\n0.448829 0.811702 0.106167 C\n0.530441 0.542115 0.210507 C\n0.551171 0.188298 0.893833 C\n0.827425 0.383524 0.405775 C\n0.351058 0.584515 0.314298 C\n0.288955 0.153504 0.215914 S\n0.301426 0.144177 0.391788 S\n0.211045 0.153504 0.715914 S\n0.801426 0.855823 0.108212 S\n0.698574 0.855823 0.608212 S\n0.711045 0.846496 0.784086 S\n0.198574 0.144177 0.891788 S\n0.788955 0.846496 0.284086 S\n0.414160 0.638910 0.181399 N\n0.914160 0.361090 0.318601 N\n0.585840 0.361090 0.818601 N\n0.085840 0.638910 0.681399 N\n0.284528 0.986016 0.253522 O\n0.172649 0.240846 0.144696 O\n0.096372 0.854565 0.190769 O\n0.034686 0.830057 0.951976 O\n0.715472 0.013984 0.746478 O\n0.215472 0.986016 0.753522 O\n0.465314 0.830057 0.451976 O\n0.534686 0.169943 0.548024 O\n0.596372 0.145435 0.309231 O\n0.903628 0.145435 0.809231 O\n0.098126 0.236902 0.631228 O\n0.827351 0.759154 0.855304 O\n0.327351 0.240846 0.644696 O\n0.401874 0.236902 0.131228 O\n0.598126 0.763098 0.868772 O\n0.784528 0.013984 0.246478 O\n0.965314 0.169943 0.048024 O\n0.403628 0.854565 0.690769 O\n0.901874 0.763098 0.368772 O\n0.672649 0.759154 0.355304 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.5718055049220672,
"density_atomic": 0.10720060073686337,
"volume": 1063.4268764950914,
"volume_molar": 5.61763713878998,
"formula_full": "Ni2 H64 C16 S8 N4 O20",
"formula_reduced": "NiH32C8S4(NO5)2",
"formula_anonymous": "AB2C4D8E10F32",
"energy": -615.30324414,
"energy_per_atom": -5.397396878421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.03724414,
"band_gap": 3.0247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9985511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.256000Z",
"spacegroup": 14
},
{
"id": "mp-728396",
"created_at": "2022-09-04T14:45:16.157599Z",
"structure_string": "Ni2 H48 C4 S4 N12 O28\n1.0\n7.655757 0.000000 0.000000\n0.000000 10.061968 0.000000\n0.000000 1.479138 11.960280\nNi H C S N O\n2 48 4 4 12 28\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.806140 0.394165 0.461561 H\n0.306140 0.605835 0.038439 H\n0.193860 0.605835 0.538439 H\n0.693860 0.394165 0.961561 H\n0.831462 0.514480 0.536532 H\n0.331462 0.485520 0.963468 H\n0.168538 0.485520 0.463468 H\n0.668538 0.514480 0.036532 H\n0.487907 0.483716 0.727650 H\n0.987907 0.516284 0.772350 H\n0.512093 0.516284 0.272350 H\n0.012093 0.483716 0.227650 H\n0.628748 0.740160 0.489002 H\n0.128748 0.259840 0.010998 H\n0.371252 0.259840 0.510998 H\n0.871252 0.740160 0.989002 H\n0.540838 0.730188 0.371364 H\n0.040838 0.269812 0.128636 H\n0.459162 0.269812 0.628636 H\n0.959162 0.730188 0.871364 H\n0.661724 0.559560 0.679475 H\n0.161724 0.440440 0.820525 H\n0.338276 0.440440 0.320525 H\n0.838276 0.559560 0.179475 H\n0.715764 0.874509 0.778104 H\n0.215764 0.125491 0.721896 H\n0.284236 0.125491 0.221896 H\n0.784236 0.874509 0.278104 H\n0.610671 0.868278 0.907041 H\n0.110671 0.131722 0.592959 H\n0.389329 0.131722 0.092959 H\n0.889329 0.868278 0.407041 H\n0.330171 0.851737 0.622269 H\n0.830171 0.148263 0.877731 H\n0.669829 0.148263 0.377731 H\n0.169829 0.851737 0.122269 H\n0.554918 0.877702 0.615997 H\n0.054918 0.122298 0.884003 H\n0.445082 0.122298 0.384003 H\n0.945082 0.877702 0.115997 H\n0.309964 0.835396 0.914983 H\n0.809964 0.164604 0.585017 H\n0.690036 0.164604 0.085017 H\n0.190036 0.835396 0.414983 H\n0.183798 0.848242 0.791606 H\n0.683798 0.151758 0.708394 H\n0.816202 0.151758 0.208394 H\n0.316202 0.848242 0.291606 H\n0.448408 0.870638 0.770332 C\n0.948408 0.129362 0.729668 C\n0.551592 0.129362 0.229668 C\n0.051592 0.870638 0.270332 C\n0.062857 0.249038 0.371033 S\n0.562857 0.750962 0.128967 S\n0.937143 0.750962 0.628967 S\n0.437143 0.249038 0.871033 S\n0.601914 0.876962 0.821857 N\n0.101914 0.123038 0.678143 N\n0.398086 0.123038 0.178143 N\n0.898086 0.876962 0.321857 N\n0.440365 0.884850 0.658133 N\n0.940365 0.115150 0.841867 N\n0.559635 0.115150 0.341867 N\n0.059635 0.884850 0.158133 N\n0.301431 0.856055 0.830344 N\n0.801431 0.143945 0.669656 N\n0.698569 0.143945 0.169656 N\n0.198569 0.856055 0.330344 N\n0.765066 0.484505 0.473964 O\n0.265066 0.515495 0.026036 O\n0.234934 0.515495 0.526036 O\n0.734934 0.484505 0.973964 O\n0.538138 0.542051 0.663194 O\n0.038138 0.457949 0.836806 O\n0.461862 0.457949 0.336806 O\n0.961862 0.542051 0.163194 O\n0.524772 0.705617 0.452952 O\n0.024772 0.294383 0.047048 O\n0.475228 0.294383 0.547048 O\n0.975228 0.705617 0.952952 O\n0.891908 0.237435 0.430975 O\n0.391908 0.762565 0.069025 O\n0.108092 0.762565 0.569025 O\n0.608092 0.237435 0.930975 O\n0.048853 0.189546 0.264026 O\n0.548853 0.810454 0.235974 O\n0.951147 0.810454 0.735974 O\n0.451147 0.189546 0.764026 O\n0.202156 0.178413 0.442255 O\n0.702156 0.821587 0.057745 O\n0.797844 0.821587 0.557745 O\n0.297844 0.178413 0.942255 O\n0.110447 0.395027 0.345196 O\n0.610447 0.604973 0.154804 O\n0.889553 0.604973 0.654804 O\n0.389553 0.395027 0.845196 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.726883640521108,
"density_atomic": 0.10636865231687083,
"volume": 921.324073074267,
"volume_molar": 5.661574748601798,
"formula_full": "Ni2 H48 C4 S4 N12 O28",
"formula_reduced": "NiH24C2S2(N3O7)2",
"formula_anonymous": "AB2C2D6E14F24",
"energy": -572.8846714599999,
"energy_per_atom": -5.845761953673469,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.23467146,
"band_gap": 4.9625,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9988462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.013000Z",
"spacegroup": 14
},
{
"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
}
]
}