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=nsites&page=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12174",
"results": [
{
"id": "mp-721035",
"created_at": "2022-09-04T14:47:38.533994Z",
"structure_string": "Cu8 H96 N48 O48\n1.0\n7.587464 0.000000 0.000000\n0.000000 12.086998 0.000000\n0.000000 0.000000 25.884704\nCu H N O\n8 96 48 48\ndirect\n0.500000 0.515340 0.405626 Cu\n0.500000 0.484660 0.594374 Cu\n0.000000 0.015340 0.094374 Cu\n0.000000 0.984660 0.905626 Cu\n0.500000 0.586165 0.111043 Cu\n0.500000 0.413835 0.888957 Cu\n0.000000 0.086165 0.388957 Cu\n0.000000 0.913835 0.611043 Cu\n0.745096 0.536421 0.315314 H\n0.745096 0.463579 0.684686 H\n0.754904 0.036421 0.184686 H\n0.754904 0.963579 0.815314 H\n0.254904 0.463579 0.684686 H\n0.254904 0.536421 0.315314 H\n0.245096 0.963579 0.815314 H\n0.245096 0.036421 0.184686 H\n0.897813 0.282943 0.388055 H\n0.897813 0.717057 0.611945 H\n0.602187 0.782943 0.111945 H\n0.602187 0.217057 0.888055 H\n0.102187 0.717057 0.611945 H\n0.102187 0.282943 0.388055 H\n0.397813 0.217057 0.888055 H\n0.397813 0.782943 0.111945 H\n0.393758 0.284466 0.287524 H\n0.393758 0.715534 0.712476 H\n0.106242 0.784466 0.212476 H\n0.106242 0.215534 0.787524 H\n0.606242 0.715534 0.712476 H\n0.606242 0.284466 0.287524 H\n0.893758 0.215534 0.787524 H\n0.893758 0.784466 0.212476 H\n0.801673 0.532595 0.443310 H\n0.801673 0.467405 0.556690 H\n0.698327 0.032595 0.056690 H\n0.698327 0.967405 0.943310 H\n0.198327 0.467405 0.556690 H\n0.198327 0.532595 0.443310 H\n0.301673 0.967405 0.943310 H\n0.301673 0.032595 0.056690 H\n0.899611 0.766972 0.360604 H\n0.899611 0.233028 0.639396 H\n0.600389 0.266972 0.139396 H\n0.600389 0.733028 0.860604 H\n0.100389 0.233028 0.639396 H\n0.100389 0.766972 0.360604 H\n0.399611 0.733028 0.860604 H\n0.399611 0.266972 0.139396 H\n0.674338 0.630902 0.466475 H\n0.674338 0.369098 0.533525 H\n0.825662 0.130902 0.033525 H\n0.825662 0.869098 0.966475 H\n0.325662 0.369098 0.533525 H\n0.325662 0.630902 0.466475 H\n0.174338 0.869098 0.966475 H\n0.174338 0.130902 0.033525 H\n0.691221 0.541549 0.083607 H\n0.691221 0.458451 0.916393 H\n0.808779 0.041549 0.416393 H\n0.808779 0.958451 0.583607 H\n0.308779 0.458451 0.916393 H\n0.308779 0.541549 0.083607 H\n0.191221 0.958451 0.583607 H\n0.191221 0.041549 0.416393 H\n0.898444 0.430174 0.129601 H\n0.898444 0.569826 0.870399 H\n0.601556 0.930174 0.370399 H\n0.601556 0.069826 0.629601 H\n0.101556 0.569826 0.870399 H\n0.101556 0.430174 0.129601 H\n0.398444 0.069826 0.629601 H\n0.398444 0.930174 0.370399 H\n0.812779 0.806099 0.874819 H\n0.812779 0.193901 0.125181 H\n0.687221 0.306099 0.625181 H\n0.687221 0.693901 0.374819 H\n0.187221 0.193901 0.125181 H\n0.187221 0.806099 0.874819 H\n0.312779 0.693901 0.374819 H\n0.312779 0.306099 0.625181 H\n0.721533 0.568089 0.110875 H\n0.721533 0.431911 0.889125 H\n0.778467 0.068089 0.389125 H\n0.778467 0.931911 0.610875 H\n0.278467 0.431911 0.889125 H\n0.278467 0.568089 0.110875 H\n0.221533 0.931911 0.610875 H\n0.221533 0.068089 0.389125 H\n0.693386 0.741360 0.393283 H\n0.693386 0.258640 0.606717 H\n0.806614 0.241360 0.106717 H\n0.806614 0.758640 0.893283 H\n0.306614 0.258640 0.606717 H\n0.306614 0.741360 0.393283 H\n0.193386 0.758640 0.893283 H\n0.193386 0.241360 0.106717 H\n0.948797 0.605705 0.183571 H\n0.948797 0.394295 0.816429 H\n0.551203 0.105705 0.316429 H\n0.551203 0.894295 0.683571 H\n0.051203 0.394295 0.816429 H\n0.051203 0.605705 0.183571 H\n0.448797 0.894295 0.683571 H\n0.448797 0.105705 0.316429 H\n0.642899 0.510850 0.339664 N\n0.642899 0.489150 0.660336 N\n0.857101 0.010850 0.160336 N\n0.857101 0.989150 0.839664 N\n0.357101 0.489150 0.660336 N\n0.357101 0.510850 0.339664 N\n0.142899 0.989150 0.839664 N\n0.142899 0.010850 0.160336 N\n0.676298 0.548357 0.456336 N\n0.676298 0.451643 0.543664 N\n0.823702 0.048357 0.043664 N\n0.823702 0.951643 0.956336 N\n0.323702 0.451643 0.543664 N\n0.323702 0.548357 0.456336 N\n0.176298 0.951643 0.956336 N\n0.176298 0.048357 0.043664 N\n0.657747 0.059881 0.250356 N\n0.657747 0.940119 0.749644 N\n0.842253 0.559881 0.249644 N\n0.842253 0.440119 0.750356 N\n0.342253 0.940119 0.749644 N\n0.342253 0.059881 0.250356 N\n0.157747 0.440119 0.750356 N\n0.157747 0.559881 0.249644 N\n0.665239 0.449785 0.005237 N\n0.665239 0.550215 0.994763 N\n0.834761 0.949785 0.494763 N\n0.834761 0.050215 0.505237 N\n0.334761 0.550215 0.994763 N\n0.334761 0.449785 0.005237 N\n0.165239 0.050215 0.505237 N\n0.165239 0.949785 0.494763 N\n0.500000 0.770533 0.287158 N\n0.500000 0.229467 0.712842 N\n0.000000 0.270533 0.212842 N\n0.000000 0.729467 0.787158 N\n0.500000 0.233398 0.438177 N\n0.500000 0.766602 0.561823 N\n0.000000 0.733398 0.061823 N\n0.000000 0.266602 0.938177 N\n0.500000 0.303679 0.213348 N\n0.500000 0.696321 0.786652 N\n0.000000 0.803679 0.286652 N\n0.000000 0.196321 0.713348 N\n0.500000 0.827095 0.025238 N\n0.500000 0.172905 0.974762 N\n0.000000 0.327095 0.474762 N\n0.000000 0.672905 0.525238 N\n0.500000 0.531824 0.309193 O\n0.500000 0.468176 0.690807 O\n0.000000 0.031824 0.190807 O\n0.000000 0.968176 0.809193 O\n0.500000 0.881388 0.371272 O\n0.500000 0.118612 0.628728 O\n0.000000 0.381388 0.128728 O\n0.000000 0.618612 0.871272 O\n0.500000 0.829745 0.251570 O\n0.500000 0.170255 0.748430 O\n0.000000 0.329745 0.248430 O\n0.000000 0.670255 0.751570 O\n0.500000 0.337664 0.443245 O\n0.500000 0.662336 0.556755 O\n0.000000 0.837664 0.056755 O\n0.000000 0.162336 0.943245 O\n0.500000 0.191169 0.391962 O\n0.500000 0.808831 0.608038 O\n0.000000 0.691169 0.108038 O\n0.000000 0.308831 0.891962 O\n0.500000 0.171574 0.476833 O\n0.500000 0.828426 0.523167 O\n0.000000 0.671574 0.023167 O\n0.000000 0.328426 0.976833 O\n0.500000 0.278537 0.116348 O\n0.500000 0.721463 0.883652 O\n0.000000 0.778537 0.383652 O\n0.000000 0.221463 0.616348 O\n0.500000 0.053218 0.238034 O\n0.500000 0.946782 0.761966 O\n0.000000 0.553218 0.261966 O\n0.000000 0.446782 0.738034 O\n0.500000 0.315498 0.271063 O\n0.500000 0.684502 0.728937 O\n0.000000 0.815498 0.228937 O\n0.000000 0.184502 0.771063 O\n0.500000 0.750061 0.129326 O\n0.500000 0.249939 0.870674 O\n0.000000 0.250061 0.370674 O\n0.000000 0.749939 0.629326 O\n0.500000 0.609984 0.989319 O\n0.500000 0.390016 0.010681 O\n0.000000 0.109984 0.510681 O\n0.000000 0.890016 0.489319 O\n0.500000 0.922790 0.035554 O\n0.500000 0.077210 0.964446 O\n0.000000 0.422790 0.464446 O\n0.000000 0.577210 0.535554 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O",
"density": 1.430783569560887,
"density_atomic": 0.08425034711615012,
"volume": 2373.8774598076593,
"volume_molar": 7.147912104976483,
"formula_full": "Cu8 H96 N48 O48",
"formula_reduced": "CuH12(NO)6",
"formula_anonymous": "AB6C6D12",
"energy": -1005.04159261,
"energy_per_atom": -5.02520796305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.73759261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6117004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.321000Z",
"spacegroup": 58
},
{
"id": "mp-723059",
"created_at": "2022-09-04T14:42:12.169133Z",
"structure_string": "Li12 Nd8 H24 N36 O120\n1.0\n13.478330 0.000000 0.000000\n0.000000 13.478330 0.000000\n0.000000 0.000000 13.478330\nLi Nd H N O\n12 8 24 36 120\ndirect\n0.201287 0.949463 0.777554 Li\n0.222446 0.701287 0.550537 Li\n0.449463 0.722446 0.798713 Li\n0.701287 0.550537 0.222446 Li\n0.722446 0.798713 0.449463 Li\n0.949463 0.777554 0.201287 Li\n0.798713 0.449463 0.722446 Li\n0.777554 0.201287 0.949463 Li\n0.550537 0.222446 0.701287 Li\n0.298713 0.050537 0.277554 Li\n0.277554 0.298713 0.050537 Li\n0.050537 0.277554 0.298713 Li\n0.034233 0.534233 0.965767 Nd\n0.534233 0.965767 0.034233 Nd\n0.965767 0.034233 0.534233 Nd\n0.465767 0.465767 0.465767 Nd\n0.778554 0.778554 0.778554 Nd\n0.221446 0.278554 0.721446 Nd\n0.278554 0.721446 0.221446 Nd\n0.721446 0.221446 0.278554 Nd\n0.863025 0.487081 0.533075 H\n0.466925 0.363025 0.012919 H\n0.987081 0.966925 0.136975 H\n0.363025 0.012919 0.466925 H\n0.966925 0.136975 0.987081 H\n0.487081 0.533075 0.863025 H\n0.136975 0.987081 0.966925 H\n0.533075 0.863025 0.487081 H\n0.012919 0.466925 0.363025 H\n0.636975 0.512919 0.033075 H\n0.033075 0.636975 0.512919 H\n0.512919 0.033075 0.636975 H\n0.057354 0.949081 0.891675 H\n0.108325 0.557354 0.550919 H\n0.449081 0.608325 0.942646 H\n0.557354 0.550919 0.108325 H\n0.608325 0.942646 0.449081 H\n0.949081 0.891675 0.057354 H\n0.942646 0.449081 0.608325 H\n0.891675 0.057354 0.949081 H\n0.550919 0.108325 0.557354 H\n0.442646 0.050919 0.391675 H\n0.391675 0.442646 0.050919 H\n0.050919 0.391675 0.442646 H\n0.236124 0.626440 0.012919 N\n0.987081 0.736124 0.873560 N\n0.126440 0.487081 0.763876 N\n0.736124 0.873560 0.987081 N\n0.487081 0.763876 0.126440 N\n0.626440 0.012919 0.236124 N\n0.763876 0.126440 0.487081 N\n0.012919 0.236124 0.626440 N\n0.873560 0.987081 0.736124 N\n0.263876 0.373560 0.512919 N\n0.512919 0.263876 0.373560 N\n0.373560 0.512919 0.263876 N\n0.389304 0.604643 0.626847 N\n0.373153 0.889304 0.895357 N\n0.104643 0.873153 0.610696 N\n0.889304 0.895357 0.373153 N\n0.873153 0.610696 0.104643 N\n0.604643 0.626847 0.389304 N\n0.610696 0.104643 0.873153 N\n0.626847 0.389304 0.604643 N\n0.895357 0.373153 0.889304 N\n0.110696 0.395357 0.126847 N\n0.126847 0.110696 0.395357 N\n0.395357 0.126847 0.110696 N\n0.709882 0.581571 0.851714 N\n0.148286 0.209882 0.918429 N\n0.081571 0.648286 0.290118 N\n0.209882 0.918429 0.148286 N\n0.648286 0.290118 0.081571 N\n0.581571 0.851714 0.709882 N\n0.290118 0.081571 0.648286 N\n0.851714 0.709882 0.581571 N\n0.918429 0.148286 0.209882 N\n0.790118 0.418429 0.351714 N\n0.351714 0.790118 0.418429 N\n0.418429 0.351714 0.790118 N\n0.872609 0.921110 0.667003 O\n0.332997 0.372609 0.578890 O\n0.421110 0.832997 0.127391 O\n0.372609 0.578890 0.332997 O\n0.832997 0.127391 0.421110 O\n0.921110 0.667003 0.872609 O\n0.127391 0.421110 0.832997 O\n0.667003 0.872609 0.921110 O\n0.578890 0.332997 0.372609 O\n0.627391 0.078890 0.167003 O\n0.167003 0.627391 0.078890 O\n0.078890 0.167003 0.627391 O\n0.220547 0.583191 0.932127 O\n0.067873 0.720547 0.916809 O\n0.083191 0.567873 0.779453 O\n0.720547 0.916809 0.067873 O\n0.567873 0.779453 0.083191 O\n0.583191 0.932127 0.220547 O\n0.779453 0.083191 0.567873 O\n0.932127 0.220547 0.583191 O\n0.916809 0.067873 0.720547 O\n0.279453 0.416809 0.432127 O\n0.432127 0.279453 0.416809 O\n0.416809 0.432127 0.279453 O\n0.831527 0.967394 0.817279 O\n0.182721 0.331527 0.532606 O\n0.467394 0.682721 0.168473 O\n0.331527 0.532606 0.182721 O\n0.682721 0.168473 0.467394 O\n0.967394 0.817279 0.831527 O\n0.168473 0.467394 0.682721 O\n0.817279 0.831527 0.967394 O\n0.532606 0.182721 0.331527 O\n0.668473 0.032606 0.317279 O\n0.317279 0.668473 0.032606 O\n0.032606 0.317279 0.668473 O\n0.340479 0.592520 0.545304 O\n0.454696 0.840479 0.907480 O\n0.092520 0.954696 0.659521 O\n0.840479 0.907480 0.454696 O\n0.954696 0.659521 0.092520 O\n0.592520 0.545304 0.340479 O\n0.659521 0.092520 0.954696 O\n0.545304 0.340479 0.592520 O\n0.907480 0.454696 0.840479 O\n0.159521 0.407480 0.045304 O\n0.045304 0.159521 0.407480 O\n0.407480 0.045304 0.159521 O\n0.050967 0.859779 0.534824 O\n0.465176 0.550967 0.640221 O\n0.359779 0.965176 0.949033 O\n0.550967 0.640221 0.465176 O\n0.965176 0.949033 0.359779 O\n0.859779 0.534824 0.050967 O\n0.949033 0.359779 0.965176 O\n0.534824 0.050967 0.859779 O\n0.640221 0.465176 0.550967 O\n0.449033 0.140221 0.034824 O\n0.034824 0.449033 0.140221 O\n0.140221 0.034824 0.449033 O\n0.360357 0.668146 0.687872 O\n0.312128 0.860357 0.831854 O\n0.168146 0.812128 0.639643 O\n0.860357 0.831854 0.312128 O\n0.812128 0.639643 0.168146 O\n0.668146 0.687872 0.360357 O\n0.639643 0.168146 0.812128 O\n0.687872 0.360357 0.668146 O\n0.831854 0.312128 0.860357 O\n0.139643 0.331854 0.187872 O\n0.187872 0.139643 0.331854 O\n0.331854 0.187872 0.139643 O\n0.704380 0.661580 0.901676 O\n0.098324 0.204380 0.838420 O\n0.161580 0.598324 0.295620 O\n0.204380 0.838420 0.098324 O\n0.598324 0.295620 0.161580 O\n0.661580 0.901676 0.704380 O\n0.295620 0.161580 0.598324 O\n0.901676 0.704380 0.661580 O\n0.838420 0.098324 0.204380 O\n0.795620 0.338420 0.401676 O\n0.401676 0.795620 0.338420 O\n0.338420 0.401676 0.795620 O\n0.745986 0.589050 0.762693 O\n0.237307 0.245986 0.910950 O\n0.089050 0.737307 0.254014 O\n0.245986 0.910950 0.237307 O\n0.737307 0.254014 0.089050 O\n0.589050 0.762693 0.745986 O\n0.254014 0.089050 0.737307 O\n0.762693 0.745986 0.589050 O\n0.910950 0.237307 0.245986 O\n0.754014 0.410950 0.262693 O\n0.262693 0.754014 0.410950 O\n0.410950 0.262693 0.754014 O\n0.500291 0.885178 0.683598 O\n0.316402 0.000291 0.614822 O\n0.385178 0.816402 0.499709 O\n0.000291 0.614822 0.316402 O\n0.816402 0.499709 0.385178 O\n0.885178 0.683598 0.500291 O\n0.499709 0.385178 0.816402 O\n0.683598 0.500291 0.885178 O\n0.614822 0.316402 0.000291 O\n0.999709 0.114822 0.183598 O\n0.183598 0.999709 0.114822 O\n0.114822 0.183598 0.999709 O\n0.104037 0.621174 0.517018 O\n0.482982 0.604037 0.878826 O\n0.121174 0.982982 0.895963 O\n0.604037 0.878826 0.482982 O\n0.982982 0.895963 0.121174 O\n0.621174 0.517018 0.104037 O\n0.895963 0.121174 0.982982 O\n0.517018 0.104037 0.621174 O\n0.878826 0.482982 0.604037 O\n0.395963 0.378826 0.017018 O\n0.017018 0.395963 0.378826 O\n0.378826 0.017018 0.395963 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Li",
"Nd",
"H",
"N",
"O"
],
"chemical_system": "H-Li-N-Nd-O",
"density": 2.4994681005145187,
"density_atomic": 0.081681130456272,
"volume": 2448.545935674458,
"volume_molar": 7.372744140978746,
"formula_full": "Li12 Nd8 H24 N36 O120",
"formula_reduced": "Li3Nd2H6(N3O10)3",
"formula_anonymous": "A2B3C6D9E30",
"energy": -1316.88179387,
"energy_per_atom": -6.584408969349999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1234.44179387,
"band_gap": 3.5123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.162000Z",
"spacegroup": 198
},
{
"id": "mp-652793",
"created_at": "2022-09-04T14:41:07.336927Z",
"structure_string": "Fe8 Co16 Ge8 C84 O84\n1.0\n9.099093 0.000000 -2.182472\n-1.359970 18.380510 -5.669943\n0.001979 -0.048290 20.067308\nFe Co Ge C O\n8 16 8 84 84\ndirect\n0.511510 0.442572 0.317169 Fe\n0.488490 0.557428 0.682831 Fe\n0.521641 0.680914 0.792780 Fe\n0.271140 0.180914 0.792780 Fe\n0.478359 0.319086 0.207220 Fe\n0.805659 0.942572 0.317169 Fe\n0.728860 0.819086 0.207220 Fe\n0.194341 0.057428 0.682831 Fe\n0.620506 0.503186 0.888969 Co\n0.140460 0.472915 0.146560 Co\n0.859540 0.527085 0.853440 Co\n0.019174 0.243984 0.610419 Co\n0.006100 0.972915 0.146560 Co\n0.379494 0.496814 0.111031 Co\n0.268463 0.003186 0.888969 Co\n0.824848 0.208719 0.668462 Co\n0.156387 0.291281 0.331538 Co\n0.843613 0.708719 0.668462 Co\n0.980826 0.756016 0.389581 Co\n0.993900 0.027085 0.853440 Co\n0.591246 0.743984 0.610419 Co\n0.175152 0.791281 0.331538 Co\n0.408754 0.256016 0.389581 Co\n0.731537 0.996814 0.111031 Co\n0.367784 0.334665 0.310335 Ge\n0.633271 0.571992 0.807459 Ge\n0.366729 0.428008 0.192541 Ge\n0.632216 0.665335 0.689665 Ge\n0.174188 0.071992 0.807459 Ge\n0.057449 0.165335 0.689665 Ge\n0.942551 0.834665 0.310335 Ge\n0.825812 0.928008 0.192541 Ge\n0.879142 0.620856 0.616546 C\n0.558964 0.239832 0.221686 C\n0.618792 0.517877 0.315012 C\n0.594084 0.262533 0.387373 C\n0.423796 0.987973 0.852923 C\n0.433130 0.678683 0.861585 C\n0.737404 0.120856 0.616546 C\n0.378577 0.122361 0.721920 C\n0.895137 0.055041 0.183135 C\n0.930868 0.613881 0.918552 C\n0.336872 0.559691 0.061053 C\n0.576204 0.012027 0.147077 C\n0.307140 0.738712 0.369024 C\n0.640304 0.585387 0.962536 C\n0.428454 0.178683 0.861585 C\n0.702783 0.802577 0.696294 C\n0.987683 0.113881 0.918552 C\n0.061885 0.238712 0.369024 C\n0.006490 0.697423 0.303706 C\n0.955135 0.725602 0.755730 C\n0.065572 0.475686 0.219924 C\n0.120858 0.379144 0.383454 C\n0.677767 0.914613 0.037464 C\n0.343344 0.622361 0.721920 C\n0.441036 0.760168 0.778314 C\n0.570873 0.512027 0.147077 C\n0.297217 0.197423 0.303706 C\n0.429127 0.487973 0.852923 C\n0.973155 0.313133 0.569257 C\n0.359696 0.414613 0.037464 C\n0.663128 0.440309 0.938947 C\n0.199404 0.774398 0.244270 C\n0.631163 0.503772 0.654755 C\n0.927163 0.169260 0.535832 C\n0.391331 0.330740 0.464168 C\n0.606897 0.441743 0.404613 C\n0.104863 0.944959 0.816865 C\n0.938115 0.761288 0.630976 C\n0.621423 0.877639 0.278080 C\n0.712001 0.444959 0.816865 C\n0.206711 0.237467 0.612627 C\n0.202284 0.058257 0.595387 C\n0.800596 0.225602 0.755730 C\n0.696220 0.017877 0.315012 C\n0.976408 0.996228 0.345245 C\n0.154352 0.975686 0.219924 C\n0.980016 0.473987 0.896225 C\n0.287999 0.555041 0.183135 C\n0.023592 0.003772 0.654755 C\n0.153599 0.227695 0.846841 C\n0.571546 0.821317 0.138415 C\n0.797716 0.941743 0.404613 C\n0.608669 0.669260 0.535832 C\n0.368837 0.496228 0.345245 C\n0.306758 0.272305 0.153159 C\n0.724180 0.059691 0.061053 C\n0.019984 0.526013 0.103775 C\n0.044865 0.274398 0.244270 C\n0.656656 0.377639 0.278080 C\n0.566870 0.321317 0.138415 C\n0.845648 0.024314 0.780076 C\n0.275820 0.940309 0.938947 C\n0.846401 0.772305 0.153159 C\n0.262596 0.879144 0.383454 C\n0.693242 0.727695 0.846841 C\n0.403899 0.186867 0.430743 C\n0.322233 0.085387 0.962536 C\n0.405916 0.737467 0.612627 C\n0.303780 0.982123 0.684988 C\n0.692860 0.261288 0.630976 C\n0.916209 0.973987 0.896225 C\n0.793289 0.762533 0.387373 C\n0.083791 0.026013 0.103775 C\n0.026845 0.686867 0.430743 C\n0.072837 0.830740 0.464168 C\n0.012317 0.886119 0.081448 C\n0.069132 0.386119 0.081448 C\n0.381208 0.482123 0.684988 C\n0.337278 0.260168 0.778314 C\n0.596101 0.813133 0.569257 C\n0.393103 0.558257 0.595387 C\n0.662722 0.739832 0.221686 C\n0.993510 0.302577 0.696294 C\n0.934428 0.524314 0.780076 C\n0.052791 0.641846 0.457997 O\n0.913112 0.736986 0.115454 O\n0.057733 0.438536 0.923755 O\n0.025062 0.832611 0.038976 O\n0.915071 0.565860 0.584984 O\n0.279973 0.899445 0.971417 O\n0.405206 0.141846 0.457997 O\n0.278180 0.144443 0.253983 O\n0.712022 0.463978 0.631107 O\n0.947209 0.358154 0.542003 O\n0.793544 0.946715 0.462993 O\n0.720027 0.100555 0.028583 O\n0.388212 0.703700 0.395541 O\n0.494707 0.125717 0.709431 O\n0.373156 0.681391 0.906422 O\n0.327333 0.232681 0.607065 O\n0.133978 0.061464 0.076245 O\n0.785276 0.374283 0.290569 O\n0.007329 0.203700 0.395541 O\n0.769079 0.233387 0.809974 O\n0.942267 0.561464 0.076245 O\n0.919640 0.112462 0.227888 O\n0.691752 0.387538 0.772112 O\n0.992671 0.796300 0.604459 O\n0.959105 0.266613 0.190026 O\n0.086888 0.263014 0.884546 O\n0.651475 0.638554 0.009935 O\n0.287978 0.536022 0.368893 O\n0.611788 0.296300 0.604459 O\n0.919085 0.963978 0.631107 O\n0.533266 0.181391 0.906422 O\n0.669449 0.446715 0.462993 O\n0.997579 0.523649 0.736716 O\n0.310312 0.430623 0.679121 O\n0.301082 0.482034 0.837665 O\n0.385756 0.378005 0.514923 O\n0.720268 0.267319 0.392935 O\n0.721820 0.855557 0.746017 O\n0.388027 0.813861 0.776445 O\n0.368809 0.930623 0.679121 O\n0.308555 0.600555 0.028583 O\n0.691445 0.399445 0.971417 O\n0.866022 0.938536 0.923755 O\n0.689688 0.569377 0.320879 O\n0.463418 0.017966 0.162335 O\n0.080360 0.887538 0.772112 O\n0.505293 0.874283 0.290569 O\n0.611582 0.686139 0.223555 O\n0.358460 0.138554 0.009935 O\n0.330086 0.934140 0.415016 O\n0.002421 0.476351 0.263284 O\n0.870833 0.121995 0.485077 O\n0.308248 0.612462 0.227888 O\n0.388418 0.313861 0.776445 O\n0.986087 0.667389 0.961024 O\n0.536582 0.982034 0.837665 O\n0.698918 0.517966 0.162335 O\n0.611973 0.186139 0.223555 O\n0.129167 0.878005 0.514923 O\n0.641540 0.861446 0.990065 O\n0.260863 0.976351 0.263284 O\n0.672667 0.767319 0.392935 O\n0.974938 0.167389 0.961024 O\n0.202342 0.236986 0.115454 O\n0.975803 0.644443 0.253983 O\n0.230921 0.766613 0.190026 O\n0.348525 0.361446 0.990065 O\n0.594794 0.858154 0.542003 O\n0.739137 0.023649 0.736716 O\n0.279732 0.732681 0.607065 O\n0.797658 0.763014 0.884546 O\n0.626844 0.318609 0.093578 O\n0.084929 0.434140 0.415016 O\n0.024197 0.355557 0.746017 O\n0.206456 0.053285 0.537007 O\n0.040895 0.733387 0.809974 O\n0.614244 0.621995 0.485077 O\n0.631191 0.069377 0.320879 O\n0.214724 0.625717 0.709431 O\n0.330551 0.553285 0.537007 O\n0.466734 0.818609 0.093578 O\n0.013913 0.332611 0.038976 O\n0.669914 0.065860 0.584984 O\n0.080915 0.036022 0.368893 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Fe",
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Fe-Ge-O",
"density": 2.140851731909462,
"density_atomic": 0.05963702932974677,
"volume": 3353.621101650692,
"volume_molar": 10.097989164923366,
"formula_full": "Fe8 Co16 Ge8 C84 O84",
"formula_reduced": "Fe2Co4Ge2(CO)21",
"formula_anonymous": "A2B2C4D21E21",
"energy": -1545.67310193,
"energy_per_atom": -7.728365509650001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1443.70910193,
"band_gap": 3.4105,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0199401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.254000Z",
"spacegroup": 15
},
{
"id": "mp-645316",
"created_at": "2022-09-04T14:43:10.540016Z",
"structure_string": "C140 F60\n1.0\n-11.068777 0.000000 0.000000\n-4.746219 -10.436892 0.000000\n-4.616215 -0.908726 19.981693\nC F\n140 60\ndirect\n0.416267 0.072155 0.268347 C\n0.738739 0.035555 0.729112 C\n0.101216 0.818962 0.392375 C\n0.386520 0.625079 0.184624 C\n0.941075 0.605678 0.248024 C\n0.530294 0.458683 0.246866 C\n0.437503 0.483284 0.628206 C\n0.566527 0.279776 0.986010 C\n0.085707 0.439590 0.854165 C\n0.141751 0.562520 0.752226 C\n0.186637 0.195665 0.229474 C\n0.514363 0.039008 0.154609 C\n0.869216 0.836955 0.226656 C\n0.678639 0.358962 0.746869 C\n0.447878 0.720611 0.408262 C\n0.858249 0.437480 0.247774 C\n0.625683 0.511897 0.132180 C\n0.616953 0.621942 0.085514 C\n0.251952 0.763504 0.277025 C\n0.508674 0.141181 0.917935 C\n0.189140 0.252151 0.659478 C\n0.339604 0.961490 0.378173 C\n0.390058 0.025885 0.164314 C\n0.744611 0.571434 0.479290 C\n0.320074 0.434097 0.315533 C\n0.898784 0.181038 0.607625 C\n0.826720 0.538600 0.115445 C\n0.208767 0.047145 0.816241 C\n0.642223 0.307849 0.623220 C\n0.625804 0.269172 0.859759 C\n0.882693 0.619918 0.316270 C\n0.756257 0.459706 0.149952 C\n0.752019 0.762792 0.054682 C\n0.249598 0.870681 0.233375 C\n0.380134 0.934096 0.130387 C\n0.697677 0.750569 0.391025 C\n0.810860 0.747849 0.340522 C\n0.833291 0.787276 0.100121 C\n0.552426 0.159186 0.594425 C\n0.261261 0.964445 0.270888 C\n0.660100 0.019131 0.234503 C\n0.229660 0.589056 0.784633 C\n0.753018 0.949231 0.563465 C\n0.242783 0.796337 0.348731 C\n0.130784 0.163045 0.773344 C\n0.748048 0.236496 0.722975 C\n0.187802 0.227062 0.020752 C\n0.090104 0.648812 0.090481 C\n0.812198 0.772938 0.979248 C\n0.573827 0.606781 0.405353 C\n0.485226 0.487660 0.819441 C\n0.183800 0.460972 0.648180 C\n0.691806 0.933296 0.765233 C\n0.485637 0.960992 0.845391 C\n0.058925 0.394322 0.751976 C\n0.679926 0.565903 0.684467 C\n0.323175 0.035302 0.700093 C\n0.436381 0.034711 0.651519 C\n0.374196 0.730828 0.140241 C\n0.804164 0.449465 0.318022 C\n0.239075 0.094657 0.873718 C\n0.262772 0.362627 0.924678 C\n0.374456 0.038954 0.890158 C\n0.737228 0.637373 0.075322 C\n0.321361 0.641038 0.253131 C\n0.813363 0.804335 0.770526 C\n0.137217 0.954174 0.841133 C\n0.279107 0.724115 0.627936 C\n0.612706 0.872930 0.072336 C\n0.803100 0.853938 0.295776 C\n0.433473 0.720224 0.013990 C\n0.862783 0.045826 0.158867 C\n0.692587 0.144799 0.834686 C\n0.914293 0.560410 0.145835 C\n0.166709 0.212724 0.899879 C\n0.424586 0.144117 0.605836 C\n0.343272 0.592308 0.735665 C\n0.469706 0.541317 0.753134 C\n0.071622 0.487921 0.786967 C\n0.383047 0.378058 0.914486 C\n0.928378 0.512079 0.213033 C\n0.791233 0.952855 0.183759 C\n0.816200 0.539028 0.351820 C\n0.267513 0.921982 0.335866 C\n0.770340 0.410944 0.215367 C\n0.583733 0.927845 0.731653 C\n0.563619 0.965289 0.348481 C\n0.682585 0.409670 0.334948 C\n0.760925 0.905343 0.126282 C\n0.552122 0.279389 0.591738 C\n0.482650 0.729277 0.077523 C\n0.491326 0.858819 0.082065 C\n0.705734 0.613174 0.409447 C\n0.255389 0.428566 0.520710 C\n0.572311 0.429906 0.646366 C\n0.247981 0.237208 0.945318 C\n0.562497 0.516716 0.371794 C\n0.732487 0.078018 0.664134 C\n0.426173 0.393219 0.594647 C\n0.294266 0.386826 0.590553 C\n0.568602 0.977651 0.667620 C\n0.757217 0.203663 0.651269 C\n0.944559 0.681895 0.131297 C\n0.317415 0.590330 0.665052 C\n0.055441 0.318105 0.868703 C\n0.909896 0.351188 0.909519 C\n0.308194 0.066704 0.234767 C\n0.447574 0.840814 0.405575 C\n0.750402 0.129319 0.766625 C\n0.532652 0.066361 0.218574 C\n0.196900 0.146062 0.704224 C\n0.063835 0.284940 0.796815 C\n0.431398 0.022349 0.332380 C\n0.467348 0.933639 0.781426 C\n0.387294 0.127070 0.927664 C\n0.602922 0.476404 0.703812 C\n0.514774 0.512340 0.180559 C\n0.660396 0.038510 0.621827 C\n0.936165 0.715060 0.203185 C\n0.246982 0.050769 0.436535 C\n0.195836 0.550535 0.681978 C\n0.575414 0.855883 0.394164 C\n0.609942 0.974115 0.835686 C\n0.517350 0.270723 0.922477 C\n0.613480 0.374921 0.815376 C\n0.625544 0.961046 0.109842 C\n0.427689 0.570094 0.353634 C\n0.676825 0.964698 0.299907 C\n0.720893 0.275885 0.372064 C\n0.117307 0.380082 0.683730 C\n0.619866 0.065904 0.869613 C\n0.173280 0.461400 0.884555 C\n0.656728 0.407692 0.264335 C\n0.243743 0.540294 0.850048 C\n0.339900 0.980869 0.765497 C\n0.307413 0.855201 0.165314 C\n0.397078 0.523596 0.296188 C\n0.302323 0.249431 0.608975 C\n0.357777 0.692151 0.376780 C\n0.374317 0.488103 0.867820 C\n0.841140 0.878901 0.964169 F\n0.831775 0.187374 0.335704 F\n0.927026 0.669263 0.959733 F\n0.889768 0.086265 0.211145 F\n0.158860 0.121099 0.035831 F\n0.283455 0.414012 0.260278 F\n0.018956 0.009112 0.883959 F\n0.996253 0.074412 0.630362 F\n0.854563 0.846666 0.584849 F\n0.528607 0.707155 0.957670 F\n0.141092 0.413526 0.518087 F\n0.782475 0.151735 0.126617 F\n0.109022 0.598203 0.031190 F\n0.322184 0.827082 0.004400 F\n0.356597 0.355200 0.473328 F\n0.205952 0.483710 0.361769 F\n0.182397 0.560674 0.125327 F\n0.890978 0.401797 0.968810 F\n0.877100 0.755036 0.709647 F\n0.145437 0.153334 0.415151 F\n0.677816 0.172918 0.995600 F\n0.765936 0.447262 0.496278 F\n0.399775 0.617331 0.020023 F\n0.397507 0.317436 0.339757 F\n0.096925 0.834139 0.457134 F\n0.817603 0.439326 0.874673 F\n0.250221 0.722599 0.567483 F\n0.234064 0.552738 0.503722 F\n0.679433 0.904611 0.536195 F\n0.072974 0.330737 0.040267 F\n0.003747 0.925588 0.369638 F\n0.118594 0.754512 0.077668 F\n0.905395 0.820833 0.798809 F\n0.749779 0.277401 0.432517 F\n0.716545 0.585988 0.739722 F\n0.858908 0.586474 0.481913 F\n0.981044 0.990888 0.116041 F\n0.933169 0.281297 0.609098 F\n0.775177 0.715930 0.809544 F\n0.471393 0.292845 0.042330 F\n0.168225 0.812626 0.664296 F\n0.602493 0.682564 0.660243 F\n0.276807 0.218505 0.058818 F\n0.066831 0.718703 0.390902 F\n0.807958 0.012043 0.513319 F\n0.903075 0.165861 0.542866 F\n0.122900 0.244964 0.290353 F\n0.794048 0.516290 0.638231 F\n0.881406 0.245488 0.922332 F\n0.192042 0.987957 0.486681 F\n0.643403 0.644800 0.526672 F\n0.217525 0.848265 0.873383 F\n0.380070 0.766337 0.617536 F\n0.723193 0.781495 0.941182 F\n0.600225 0.382669 0.979977 F\n0.224823 0.284070 0.190456 F\n0.094605 0.179167 0.201191 F\n0.619930 0.233663 0.382464 F\n0.110232 0.913735 0.788855 F\n0.320567 0.095389 0.463805 F\n",
"nsites": 200,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.029602491598905,
"density_atomic": 0.08664168426703465,
"volume": 2308.3577113250535,
"volume_molar": 6.950627531015459,
"formula_full": "C140 F60",
"formula_reduced": "C7F3",
"formula_anonymous": "A3B7",
"energy": -1518.47234762,
"energy_per_atom": -7.592361738099999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1490.75234762,
"band_gap": 1.7951,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.073000Z",
"spacegroup": 2
},
{
"id": "mp-698366",
"created_at": "2022-09-04T14:42:46.849864Z",
"structure_string": "Zn8 H80 C32 N32 O48\n1.0\n8.557609 8.621034 0.000000\n-8.557609 8.621034 0.000000\n0.000000 8.331224 13.068373\nZn H C N O\n8 80 32 32 48\ndirect\n0.250588 0.241716 0.996731 Zn\n0.758284 0.749412 0.503269 Zn\n0.749412 0.758284 0.003269 Zn\n0.241716 0.250588 0.496731 Zn\n0.251653 0.743409 0.997395 Zn\n0.256591 0.748347 0.502605 Zn\n0.748347 0.256591 0.002605 Zn\n0.743409 0.251653 0.497395 Zn\n0.546533 0.352113 0.670162 H\n0.647887 0.453467 0.829838 H\n0.453467 0.647887 0.329838 H\n0.352113 0.546533 0.170162 H\n0.498673 0.483812 0.607777 H\n0.516188 0.501327 0.892223 H\n0.501327 0.516188 0.392223 H\n0.483812 0.498673 0.107777 H\n0.243919 0.464640 0.822671 H\n0.535360 0.756081 0.677329 H\n0.756081 0.535360 0.177329 H\n0.464640 0.243919 0.322671 H\n0.335118 0.547512 0.691160 H\n0.452488 0.664882 0.808840 H\n0.664882 0.452488 0.308840 H\n0.547512 0.335118 0.191160 H\n0.970705 0.014226 0.327299 H\n0.985774 0.029295 0.172701 H\n0.029295 0.985774 0.672701 H\n0.014226 0.970705 0.827299 H\n0.010804 0.090527 0.389626 H\n0.909473 0.989196 0.110374 H\n0.989196 0.909473 0.610374 H\n0.090527 0.010804 0.889626 H\n0.170452 0.241167 0.305952 H\n0.758833 0.829548 0.194048 H\n0.829548 0.758833 0.694048 H\n0.241167 0.170452 0.805952 H\n0.250146 0.296103 0.172644 H\n0.703897 0.749854 0.327356 H\n0.749854 0.703897 0.827356 H\n0.296103 0.250146 0.672644 H\n0.280929 0.975400 0.042724 H\n0.024600 0.719071 0.457276 H\n0.719071 0.024600 0.957276 H\n0.975400 0.280929 0.542724 H\n0.503684 0.305353 0.985534 H\n0.694647 0.496316 0.514466 H\n0.496316 0.694647 0.014466 H\n0.305353 0.503684 0.485534 H\n0.419144 0.954279 0.601730 H\n0.045721 0.580856 0.898270 H\n0.580856 0.045721 0.398270 H\n0.954279 0.419144 0.101730 H\n0.297590 0.834603 0.666017 H\n0.165397 0.702410 0.833983 H\n0.702410 0.165397 0.333983 H\n0.834603 0.297590 0.166017 H\n0.504419 0.013393 0.686123 H\n0.986607 0.495581 0.813877 H\n0.495581 0.986607 0.313877 H\n0.013393 0.504419 0.186123 H\n0.443669 0.948054 0.821106 H\n0.051946 0.556331 0.678894 H\n0.556331 0.051946 0.178894 H\n0.948054 0.443669 0.321106 H\n0.062068 0.552545 0.391533 H\n0.447455 0.937932 0.108467 H\n0.937932 0.447455 0.608467 H\n0.552545 0.062068 0.891533 H\n0.193558 0.503251 0.329600 H\n0.496749 0.806442 0.170400 H\n0.806442 0.496749 0.670400 H\n0.503251 0.193558 0.829601 H\n0.064808 0.786404 0.171542 H\n0.213596 0.935192 0.328458 H\n0.935192 0.213596 0.828458 H\n0.786404 0.064808 0.671542 H\n0.992175 0.708530 0.306222 H\n0.291470 0.007825 0.193778 H\n0.007825 0.291470 0.693778 H\n0.708530 0.992175 0.806222 H\n0.996436 0.193341 0.002560 H\n0.806659 0.003564 0.497440 H\n0.003564 0.806659 0.997440 H\n0.193341 0.996436 0.502560 H\n0.176392 0.483047 0.034193 H\n0.516953 0.823608 0.465807 H\n0.823608 0.516953 0.965807 H\n0.483047 0.176392 0.534193 H\n0.353443 0.885282 0.758004 C\n0.114718 0.646557 0.741996 C\n0.646557 0.114718 0.241996 C\n0.885282 0.353443 0.258004 C\n0.144168 0.647718 0.235653 C\n0.352282 0.855832 0.264347 C\n0.855832 0.352282 0.764347 C\n0.647718 0.144168 0.735653 C\n0.013510 0.292538 0.973466 C\n0.707462 0.986490 0.526534 C\n0.986490 0.707462 0.026534 C\n0.292538 0.013510 0.473466 C\n0.275847 0.492541 0.003398 C\n0.507459 0.724153 0.496602 C\n0.724153 0.507459 0.996602 C\n0.492541 0.275847 0.503398 C\n0.390599 0.390868 0.760574 C\n0.609132 0.609401 0.739426 C\n0.609401 0.609132 0.239426 C\n0.390868 0.390599 0.260574 C\n0.114001 0.154769 0.234971 C\n0.845231 0.885999 0.265029 C\n0.885999 0.845231 0.765029 C\n0.154769 0.114001 0.734971 C\n0.215384 0.989224 0.007389 C\n0.010776 0.784616 0.492611 C\n0.784616 0.010776 0.992611 C\n0.989224 0.215384 0.507389 C\n0.490002 0.206043 0.022382 C\n0.793957 0.509998 0.477618 C\n0.509998 0.793957 0.977618 C\n0.206043 0.490002 0.522382 C\n0.481646 0.406396 0.671103 N\n0.593604 0.518354 0.828897 N\n0.518354 0.593604 0.328897 N\n0.406396 0.481646 0.171103 N\n0.317825 0.475565 0.758360 N\n0.524435 0.682175 0.741640 N\n0.682175 0.524435 0.241640 N\n0.475565 0.317825 0.258360 N\n0.028411 0.077474 0.324778 N\n0.922526 0.971589 0.175222 N\n0.971589 0.922526 0.675222 N\n0.077474 0.028411 0.824778 N\n0.187271 0.234176 0.238719 N\n0.765824 0.812729 0.261281 N\n0.812729 0.765824 0.761281 N\n0.234176 0.187271 0.738719 N\n0.354887 0.894015 0.668349 N\n0.105985 0.645113 0.831651 N\n0.645113 0.105985 0.331651 N\n0.894015 0.354887 0.168349 N\n0.435049 0.962771 0.754730 N\n0.037229 0.564951 0.745270 N\n0.564951 0.037229 0.245270 N\n0.962771 0.435049 0.254730 N\n0.134803 0.563887 0.326603 N\n0.436113 0.865197 0.173397 N\n0.865197 0.436113 0.673397 N\n0.563887 0.134803 0.826603 N\n0.059666 0.720227 0.237839 N\n0.279773 0.940334 0.262161 N\n0.940334 0.279773 0.762161 N\n0.720227 0.059666 0.737839 N\n0.374551 0.298120 0.841718 O\n0.701880 0.625449 0.658282 O\n0.625449 0.701880 0.158282 O\n0.298120 0.374551 0.341718 O\n0.126258 0.148226 0.151600 O\n0.851774 0.873742 0.348400 O\n0.873742 0.851774 0.848400 O\n0.148226 0.126258 0.651600 O\n0.189141 0.094150 0.973849 O\n0.905850 0.810859 0.526151 O\n0.810859 0.905850 0.026151 O\n0.094150 0.189141 0.473849 O\n0.389626 0.148504 0.043007 O\n0.851496 0.610374 0.456993 O\n0.610374 0.851496 0.956993 O\n0.148504 0.389626 0.543007 O\n0.115192 0.342595 0.957532 O\n0.657405 0.884808 0.542468 O\n0.884808 0.657405 0.042468 O\n0.342595 0.115192 0.457532 O\n0.324775 0.400550 0.999447 O\n0.599450 0.675225 0.500553 O\n0.675225 0.599450 0.000553 O\n0.400550 0.324775 0.499447 O\n0.229665 0.655864 0.152754 O\n0.344136 0.770335 0.347246 O\n0.770335 0.344136 0.847246 O\n0.655864 0.229665 0.652754 O\n0.275555 0.805817 0.841915 O\n0.194183 0.724445 0.658085 O\n0.724445 0.194183 0.158085 O\n0.805817 0.275555 0.341915 O\n0.930035 0.349930 0.957465 O\n0.650070 0.069965 0.542535 O\n0.069965 0.650070 0.042535 O\n0.349930 0.930035 0.457465 O\n0.335403 0.595532 0.973145 O\n0.404468 0.664597 0.526855 O\n0.664597 0.404468 0.026855 O\n0.595532 0.335403 0.473145 O\n0.170274 0.899065 0.002075 O\n0.100935 0.829726 0.497925 O\n0.829726 0.100935 0.997925 O\n0.899065 0.170274 0.502075 O\n0.575030 0.156186 0.042342 O\n0.843814 0.424970 0.457658 O\n0.424970 0.843814 0.957658 O\n0.156186 0.575030 0.542342 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.8983798688896678,
"density_atomic": 0.10372099656505836,
"volume": 1928.249887905302,
"volume_molar": 5.806096122709976,
"formula_full": "Zn8 H80 C32 N32 O48",
"formula_reduced": "ZnH10C4(N2O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -1266.06799532,
"energy_per_atom": -6.3303399765999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1221.53999532,
"band_gap": 4.5822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0134954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.610000Z",
"spacegroup": 15
},
{
"id": "mp-1194884",
"created_at": "2022-09-04T14:47:20.421392Z",
"structure_string": "H84 C96 Xe2 Cl6 O12\n1.0\n12.197653 0.000000 0.000000\n-3.712278 12.591103 0.000000\n-4.142254 -4.410657 15.048144\nH C Xe Cl O\n84 96 2 6 12\ndirect\n0.403740 0.474468 0.877309 H\n0.596260 0.525532 0.122691 H\n0.379607 0.417098 0.966220 H\n0.620393 0.582902 0.033780 H\n0.532360 0.477759 0.715583 H\n0.467640 0.522241 0.284417 H\n0.328461 0.847194 0.577543 H\n0.671539 0.152806 0.422457 H\n0.646025 0.964110 0.990317 H\n0.353975 0.035890 0.009683 H\n0.190401 0.353541 0.780879 H\n0.809599 0.646459 0.219121 H\n0.167307 0.301428 0.871687 H\n0.832693 0.698572 0.128313 H\n0.873300 0.460388 0.510181 H\n0.126700 0.539612 0.489819 H\n0.935432 0.376328 0.449616 H\n0.064568 0.623672 0.550384 H\n0.823706 0.689660 0.953393 H\n0.176294 0.310340 0.046607 H\n0.408074 0.572873 0.446351 H\n0.591926 0.427127 0.553649 H\n0.563681 0.156825 0.811584 H\n0.436319 0.843175 0.188416 H\n0.690970 0.787324 0.989352 H\n0.309030 0.212676 0.010648 H\n0.393212 0.491416 0.568541 H\n0.606788 0.508584 0.431459 H\n0.383057 0.998418 0.717747 H\n0.616943 0.001582 0.282253 H\n0.369928 0.720600 0.872590 H\n0.630072 0.279400 0.127410 H\n0.493457 0.790556 0.971016 H\n0.506543 0.209444 0.028984 H\n0.304517 0.590888 0.758558 H\n0.695483 0.409112 0.241442 H\n0.335749 0.483426 0.696603 H\n0.664251 0.516574 0.303397 H\n0.267585 0.729810 0.756993 H\n0.732415 0.270190 0.243007 H\n0.242163 0.821201 0.694294 H\n0.757837 0.178799 0.305706 H\n0.080564 0.853140 0.879108 H\n0.919436 0.146860 0.120892 H\n0.755701 0.720281 0.454573 H\n0.244299 0.279719 0.545427 H\n0.852559 0.202687 0.712156 H\n0.147441 0.797313 0.287844 H\n0.847062 0.548163 0.679364 H\n0.152938 0.451837 0.320636 H\n0.569630 0.954964 0.453819 H\n0.430370 0.045036 0.546181 H\n0.947170 0.155643 0.973378 H\n0.052830 0.844357 0.026622 H\n0.862865 0.642714 0.564438 H\n0.137135 0.357286 0.435562 H\n0.756967 0.100154 0.553268 H\n0.243033 0.899846 0.446732 H\n0.074839 0.055355 0.931354 H\n0.925161 0.944645 0.068646 H\n0.974372 0.791471 0.521156 H\n0.025628 0.208529 0.478844 H\n0.054926 0.925767 0.593230 H\n0.945074 0.074233 0.406770 H\n0.055937 0.077876 0.635741 H\n0.944063 0.922124 0.364259 H\n0.970996 0.165292 0.620791 H\n0.029004 0.834708 0.379209 H\n0.142679 0.012378 0.723075 H\n0.857321 0.987622 0.276925 H\n0.179999 0.006541 0.833786 H\n0.820001 0.993459 0.166214 H\n0.891905 0.537379 0.914757 H\n0.108095 0.462621 0.085243 H\n0.902575 0.482487 0.806996 H\n0.097425 0.517513 0.193004 H\n0.427785 0.805941 0.338098 H\n0.572215 0.194059 0.661902 H\n0.371706 0.660553 0.331827 H\n0.628294 0.339447 0.668173 H\n0.860360 0.294600 0.994845 H\n0.139640 0.705400 0.005155 H\n0.715208 0.292642 0.927971 H\n0.284792 0.707358 0.072029 H\n0.493576 0.608423 0.792357 C\n0.506424 0.391577 0.207643 C\n0.341171 0.725815 0.649292 C\n0.658829 0.274185 0.350708 C\n0.490825 0.875755 0.871559 C\n0.509175 0.124245 0.128441 C\n0.353208 0.402469 0.894071 C\n0.646792 0.597531 0.105929 C\n0.567599 0.548635 0.774541 C\n0.432401 0.451365 0.225459 C\n0.345875 0.770066 0.577698 C\n0.654125 0.229934 0.422302 C\n0.590003 0.968580 0.927631 C\n0.409997 0.031420 0.072369 C\n0.217978 0.371836 0.853328 C\n0.782022 0.628164 0.146672 C\n0.686969 0.577914 0.830022 C\n0.313031 0.422086 0.169978 C\n0.375085 0.719614 0.506326 C\n0.624915 0.280386 0.493674 C\n0.621102 0.068124 0.904994 C\n0.378898 0.931876 0.095006 C\n0.956979 0.448977 0.504772 C\n0.043021 0.551023 0.495228 C\n0.731318 0.663943 0.908473 C\n0.268682 0.336057 0.091527 C\n0.388604 0.616642 0.501796 C\n0.611396 0.383358 0.498204 C\n0.544319 0.079663 0.829949 C\n0.455681 0.920337 0.170051 C\n0.655995 0.720628 0.927565 C\n0.344005 0.279372 0.072435 C\n0.381542 0.571534 0.572401 C\n0.618458 0.428466 0.427599 C\n0.442886 0.988531 0.776146 C\n0.557114 0.011469 0.223854 C\n0.538367 0.697216 0.870832 C\n0.461633 0.302784 0.129168 C\n0.362796 0.625354 0.648174 C\n0.637204 0.374646 0.351826 C\n0.416603 0.884770 0.792640 C\n0.583397 0.115230 0.207360 C\n0.467307 0.768385 0.898109 C\n0.532693 0.231615 0.101891 C\n0.367535 0.573740 0.724894 C\n0.632465 0.426260 0.275106 C\n0.310828 0.788068 0.724607 C\n0.689172 0.211932 0.275393 C\n0.033863 0.864595 0.743890 C\n0.966137 0.135405 0.256110 C\n0.862204 0.885660 0.540972 C\n0.137796 0.114340 0.459028 C\n0.967787 0.104923 0.733266 C\n0.032213 0.895077 0.266734 C\n0.029807 0.808714 0.809262 C\n0.970193 0.191286 0.190738 C\n0.756552 0.803997 0.479519 C\n0.243448 0.196003 0.520481 C\n0.899469 0.166812 0.759109 C\n0.100531 0.833188 0.240891 C\n0.960980 0.696219 0.787877 C\n0.039020 0.303781 0.212123 C\n0.649216 0.825653 0.450465 C\n0.350784 0.174347 0.549535 C\n0.886512 0.181928 0.843415 C\n0.113488 0.818072 0.156585 C\n0.901601 0.635651 0.698839 C\n0.098399 0.364349 0.301161 C\n0.650531 0.933959 0.475566 C\n0.349469 0.066041 0.524434 C\n0.952848 0.143759 0.906565 C\n0.047152 0.856241 0.093435 C\n0.909962 0.690428 0.633967 C\n0.090038 0.309572 0.366033 C\n0.757350 0.016053 0.533515 C\n0.242650 0.983947 0.466485 C\n0.023851 0.085135 0.881492 C\n0.976149 0.914865 0.118508 C\n0.972800 0.804097 0.653545 C\n0.027200 0.195903 0.346455 C\n0.862769 0.994358 0.569744 C\n0.137231 0.005642 0.430256 C\n0.030143 0.060748 0.795171 C\n0.969857 0.939252 0.204829 C\n0.972244 0.853853 0.575930 C\n0.027756 0.146147 0.424070 C\n0.970746 0.088410 0.638530 C\n0.029254 0.911590 0.361470 C\n0.103357 0.988850 0.773475 C\n0.896643 0.011150 0.226525 C\n0.877597 0.544455 0.846558 C\n0.122403 0.455545 0.153442 C\n0.431040 0.743714 0.374687 C\n0.568960 0.256286 0.625313 C\n0.778366 0.247041 0.937435 C\n0.221634 0.752959 0.062565 C\n0.695018 0.846591 0.719116 Xe\n0.304982 0.153409 0.280884 Xe\n0.394784 0.288122 0.850535 Cl\n0.605216 0.711878 0.149465 Cl\n0.176101 0.487840 0.893354 Cl\n0.823899 0.512160 0.106646 Cl\n0.028952 0.420439 0.604940 Cl\n0.971048 0.579561 0.395060 Cl\n0.753072 0.518358 0.799717 O\n0.246928 0.481642 0.200283 O\n0.389978 0.779529 0.445864 O\n0.610022 0.220471 0.554136 O\n0.729769 0.148579 0.960181 O\n0.270231 0.851421 0.039819 O\n0.954953 0.654211 0.859459 O\n0.045047 0.345789 0.140541 O\n0.547440 0.734245 0.399810 O\n0.452560 0.265755 0.600190 O\n0.804692 0.232698 0.856156 O\n0.195308 0.767302 0.143844 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"H",
"C",
"Xe",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Xe",
"density": 1.3687339106864795,
"density_atomic": 0.08653803035356925,
"volume": 2311.1226264667466,
"volume_molar": 6.958952885101825,
"formula_full": "H84 C96 Xe2 Cl6 O12",
"formula_reduced": "H42C48Xe(ClO2)3",
"formula_anonymous": "AB3C6D42E48",
"energy": -1273.4661381899998,
"energy_per_atom": -6.367330690949999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1265.22213819,
"band_gap": 3.5795000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0875909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.192000Z",
"spacegroup": 2
},
{
"id": "mp-1202309",
"created_at": "2022-09-04T14:40:43.561589Z",
"structure_string": "Al20 H80 N20 F80\n1.0\n11.758454 0.000000 0.000000\n-0.000000 11.758454 0.000000\n0.000000 -0.000000 12.918508\nAl H N F\n20 80 20 80\ndirect\n0.250000 0.250000 0.746469 Al\n0.250000 0.250000 0.246469 Al\n0.750000 0.750000 0.253531 Al\n0.750000 0.750000 0.753531 Al\n0.174509 0.542800 0.753266 Al\n0.174509 0.957200 0.253266 Al\n0.325491 0.542800 0.253266 Al\n0.325491 0.957200 0.753266 Al\n0.542800 0.174509 0.753266 Al\n0.957200 0.174509 0.253266 Al\n0.542800 0.325491 0.253266 Al\n0.957200 0.325491 0.753266 Al\n0.825491 0.457200 0.246734 Al\n0.825491 0.042800 0.746734 Al\n0.674509 0.457200 0.746734 Al\n0.674509 0.042800 0.246734 Al\n0.457200 0.825491 0.246734 Al\n0.042800 0.825491 0.746734 Al\n0.457200 0.674509 0.746734 Al\n0.042800 0.674509 0.246734 Al\n0.134125 0.467139 0.997404 H\n0.134125 0.032861 0.497404 H\n0.365875 0.467139 0.497404 H\n0.365875 0.032861 0.997404 H\n0.467139 0.134125 0.997404 H\n0.032861 0.134125 0.497404 H\n0.467139 0.365875 0.497404 H\n0.032861 0.365875 0.997404 H\n0.865875 0.532861 0.002596 H\n0.865875 0.967139 0.502596 H\n0.634125 0.532861 0.502596 H\n0.634125 0.967139 0.002596 H\n0.532861 0.865875 0.002596 H\n0.967139 0.865875 0.502596 H\n0.532861 0.634125 0.502596 H\n0.967139 0.634125 0.002596 H\n0.058261 0.441739 0.107968 H\n0.058261 0.058261 0.607968 H\n0.441739 0.441739 0.607968 H\n0.441739 0.058261 0.107968 H\n0.941739 0.558261 0.892032 H\n0.941739 0.941739 0.392032 H\n0.558261 0.558261 0.392032 H\n0.558261 0.941739 0.892032 H\n0.154369 0.345631 0.065534 H\n0.154369 0.154369 0.565534 H\n0.345631 0.345631 0.565534 H\n0.345631 0.154369 0.065534 H\n0.845631 0.654369 0.934466 H\n0.845631 0.845631 0.434466 H\n0.654369 0.654369 0.434466 H\n0.654369 0.845631 0.934466 H\n0.111589 0.010653 0.916161 H\n0.111589 0.489347 0.416161 H\n0.388411 0.010653 0.416161 H\n0.388411 0.489347 0.916161 H\n0.010653 0.111589 0.916161 H\n0.489347 0.111589 0.416161 H\n0.010653 0.388411 0.416161 H\n0.489347 0.388411 0.916161 H\n0.888411 0.989347 0.083839 H\n0.888411 0.510653 0.583839 H\n0.611589 0.989347 0.583839 H\n0.611589 0.510653 0.083839 H\n0.989347 0.888411 0.083839 H\n0.510653 0.888411 0.583839 H\n0.989347 0.611589 0.583839 H\n0.510653 0.611589 0.083839 H\n0.150023 0.150023 0.922187 H\n0.150023 0.349977 0.422187 H\n0.349977 0.150023 0.422187 H\n0.349977 0.349977 0.922187 H\n0.849977 0.849977 0.077813 H\n0.849977 0.650023 0.577813 H\n0.650023 0.849977 0.577813 H\n0.650023 0.650023 0.077813 H\n0.085779 0.085779 0.023947 H\n0.085779 0.414221 0.523947 H\n0.414221 0.085779 0.523947 H\n0.414221 0.414221 0.023947 H\n0.914221 0.914221 0.976053 H\n0.914221 0.585779 0.476053 H\n0.585779 0.914221 0.476053 H\n0.585779 0.585779 0.976053 H\n0.248876 0.677732 0.954283 H\n0.248876 0.822268 0.454283 H\n0.251124 0.677732 0.454283 H\n0.251124 0.822268 0.954283 H\n0.677732 0.248876 0.954283 H\n0.822268 0.248876 0.454283 H\n0.677732 0.251124 0.454283 H\n0.822268 0.251124 0.954283 H\n0.751124 0.322268 0.045717 H\n0.751124 0.177732 0.545717 H\n0.748876 0.322268 0.545717 H\n0.748876 0.177732 0.045717 H\n0.322268 0.751124 0.045717 H\n0.177732 0.751124 0.545717 H\n0.322268 0.748876 0.545717 H\n0.177732 0.748876 0.045717 H\n0.094030 0.405970 0.042853 N\n0.094030 0.094030 0.542853 N\n0.405970 0.405970 0.542853 N\n0.405970 0.094030 0.042853 N\n0.905970 0.594030 0.957147 N\n0.905970 0.905970 0.457147 N\n0.594030 0.594030 0.457147 N\n0.594030 0.905970 0.957147 N\n0.089857 0.089857 0.944089 N\n0.089857 0.410143 0.444089 N\n0.410143 0.089857 0.444089 N\n0.410143 0.410143 0.944089 N\n0.910143 0.910143 0.055911 N\n0.910143 0.589857 0.555911 N\n0.589857 0.910143 0.555911 N\n0.589857 0.589857 0.055911 N\n0.250000 0.750000 -0.000000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 -0.000000 N\n0.750000 0.250000 0.500000 N\n0.250000 0.250000 0.606987 F\n0.250000 0.250000 0.106987 F\n0.750000 0.750000 0.393013 F\n0.750000 0.750000 0.893013 F\n0.250000 0.250000 0.885307 F\n0.250000 0.250000 0.385307 F\n0.750000 0.750000 0.114693 F\n0.750000 0.750000 0.614693 F\n0.033724 0.466276 0.775701 F\n0.033724 0.033724 0.275701 F\n0.466276 0.466276 0.275701 F\n0.466276 0.033724 0.775701 F\n0.966276 0.533724 0.224299 F\n0.966276 0.966276 0.724299 F\n0.533724 0.533724 0.724299 F\n0.533724 0.966276 0.224299 F\n0.149103 0.542894 0.618555 F\n0.149103 0.957106 0.118555 F\n0.350897 0.542894 0.118555 F\n0.350897 0.957106 0.618555 F\n0.542894 0.149103 0.618555 F\n0.957106 0.149103 0.118555 F\n0.542894 0.350897 0.118555 F\n0.957106 0.350897 0.618555 F\n0.850897 0.457106 0.381445 F\n0.850897 0.042894 0.881445 F\n0.649103 0.457106 0.881445 F\n0.649103 0.042894 0.381445 F\n0.457106 0.850897 0.381445 F\n0.042894 0.850897 0.881445 F\n0.457106 0.649103 0.881445 F\n0.042894 0.649103 0.381445 F\n0.108213 0.683409 0.764982 F\n0.108213 0.816591 0.264982 F\n0.391787 0.683409 0.264982 F\n0.391787 0.816591 0.764982 F\n0.683409 0.108213 0.764982 F\n0.816591 0.108213 0.264982 F\n0.683409 0.391787 0.264982 F\n0.816591 0.391787 0.764982 F\n0.891787 0.316591 0.235018 F\n0.891787 0.183409 0.735018 F\n0.608213 0.316591 0.735018 F\n0.608213 0.183409 0.235018 F\n0.316591 0.891787 0.235018 F\n0.183409 0.891787 0.735018 F\n0.316591 0.608213 0.735018 F\n0.183409 0.608213 0.235018 F\n0.251143 0.405425 0.745751 F\n0.251143 0.094575 0.245751 F\n0.248857 0.405425 0.245751 F\n0.248857 0.094575 0.745751 F\n0.405425 0.251143 0.745751 F\n0.094575 0.251143 0.245751 F\n0.405425 0.248857 0.245751 F\n0.094575 0.248857 0.745751 F\n0.748857 0.594575 0.254249 F\n0.748857 0.905425 0.754249 F\n0.751143 0.594575 0.754249 F\n0.751143 0.905425 0.254249 F\n0.594575 0.748857 0.254249 F\n0.905425 0.748857 0.754249 F\n0.594575 0.751143 0.754249 F\n0.905425 0.751143 0.254249 F\n0.194235 0.543720 0.892155 F\n0.194235 0.956280 0.392155 F\n0.305765 0.543720 0.392155 F\n0.305765 0.956280 0.892155 F\n0.543720 0.194235 0.892155 F\n0.956280 0.194235 0.392155 F\n0.543720 0.305765 0.392155 F\n0.956280 0.305765 0.892155 F\n0.805765 0.456280 0.107845 F\n0.805765 0.043720 0.607845 F\n0.694235 0.456280 0.607845 F\n0.694235 0.043720 0.107845 F\n0.456280 0.805765 0.107845 F\n0.043720 0.805765 0.607845 F\n0.456280 0.694235 0.607845 F\n0.043720 0.694235 0.107845 F\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N",
"density": 2.2500932009527292,
"density_atomic": 0.1119739988516616,
"volume": 1786.1289411031173,
"volume_molar": 5.378159949416361,
"formula_full": "Al20 H80 N20 F80",
"formula_reduced": "AlH4NF4",
"formula_anonymous": "ABC4D4",
"energy": -1105.21740282,
"energy_per_atom": -5.5260870141,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.03740282,
"band_gap": 6.654,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.392000Z",
"spacegroup": 138
},
{
"id": "mp-1199827",
"created_at": "2022-09-04T14:47:18.011038Z",
"structure_string": "Ba32 Ge172\n1.0\n-10.840037 -10.840037 10.840037\n-10.840037 10.840037 -10.840037\n10.840037 -10.840037 -10.840037\nBa Ge\n32 172\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 -0.000000 Ba\n0.755627 0.377813 0.627813 Ba\n0.744373 0.872187 0.122187 Ba\n0.750000 0.122187 0.377813 Ba\n0.750000 0.627813 0.872187 Ba\n0.627813 0.755627 0.377813 Ba\n0.122187 0.744373 0.872187 Ba\n0.377813 0.750000 0.122187 Ba\n0.872187 0.750000 0.627813 Ba\n0.377813 0.627813 0.755627 Ba\n0.872187 0.122187 0.744373 Ba\n0.122187 0.377813 0.750000 Ba\n0.627813 0.872187 0.750000 Ba\n0.244373 0.622187 0.372187 Ba\n0.255627 0.127813 0.877813 Ba\n0.250000 0.877813 0.622187 Ba\n0.250000 0.372187 0.127813 Ba\n0.372187 0.244373 0.622187 Ba\n0.877813 0.255627 0.127813 Ba\n0.622187 0.250000 0.877813 Ba\n0.127813 0.250000 0.372187 Ba\n0.622187 0.372187 0.244373 Ba\n0.127813 0.877813 0.255627 Ba\n0.877813 0.622187 0.250000 Ba\n0.372187 0.127813 0.250000 Ba\n0.250000 0.375000 0.625000 Ge\n0.750000 0.125000 0.875000 Ge\n0.625000 0.250000 0.375000 Ge\n0.875000 0.750000 0.125000 Ge\n0.375000 0.625000 0.250000 Ge\n0.125000 0.875000 0.750000 Ge\n0.750000 0.625000 0.375000 Ge\n0.250000 0.875000 0.125000 Ge\n0.375000 0.750000 0.625000 Ge\n0.125000 0.250000 0.875000 Ge\n0.625000 0.375000 0.750000 Ge\n0.875000 0.125000 0.250000 Ge\n-0.000000 0.500000 0.816574 Ge\n0.500000 0.816574 -0.000000 Ge\n0.816574 -0.000000 0.500000 Ge\n0.683426 0.683426 0.683426 Ge\n0.000000 0.500000 0.183426 Ge\n0.500000 0.183426 0.000000 Ge\n0.183426 0.000000 0.500000 Ge\n0.316574 0.316574 0.316574 Ge\n0.000000 0.500000 0.316574 Ge\n0.316574 -0.000000 0.500000 Ge\n0.500000 0.316574 0.000000 Ge\n0.183426 0.183426 0.183426 Ge\n-0.000000 0.500000 0.683426 Ge\n0.683426 -0.000000 0.500000 Ge\n0.500000 0.683426 -0.000000 Ge\n0.816574 0.816574 0.816574 Ge\n0.685726 0.501046 0.504925 Ge\n0.814274 0.819198 0.315320 Ge\n0.503879 0.998954 0.184680 Ge\n0.996121 0.680802 0.995075 Ge\n0.504925 0.685726 0.501046 Ge\n0.315320 0.814274 0.819198 Ge\n0.184680 0.503879 0.998954 Ge\n0.995075 0.996121 0.680802 Ge\n0.501046 0.504925 0.685726 Ge\n0.819198 0.315320 0.814274 Ge\n0.998954 0.184680 0.503879 Ge\n0.680802 0.995075 0.996121 Ge\n0.314274 0.498954 0.495075 Ge\n0.185726 0.180802 0.684680 Ge\n0.496121 0.001046 0.815320 Ge\n0.003879 0.319198 0.004925 Ge\n0.495075 0.314274 0.498954 Ge\n0.684680 0.185726 0.180802 Ge\n0.815320 0.496121 0.001046 Ge\n0.004925 0.003879 0.319198 Ge\n0.498954 0.495075 0.314274 Ge\n0.180802 0.684680 0.185726 Ge\n0.001046 0.815320 0.496121 Ge\n0.319198 0.004925 0.003879 Ge\n0.001046 0.185726 0.004925 Ge\n0.319198 0.314274 0.815320 Ge\n0.498954 0.003879 0.684680 Ge\n0.180802 0.496121 0.495075 Ge\n0.185726 0.004925 0.001046 Ge\n0.314274 0.815320 0.319198 Ge\n0.003879 0.684680 0.498954 Ge\n0.496121 0.495075 0.180802 Ge\n0.004925 0.001046 0.185726 Ge\n0.815320 0.319198 0.314274 Ge\n0.684680 0.498954 0.003879 Ge\n0.495075 0.180802 0.496121 Ge\n0.998954 0.814274 0.995075 Ge\n0.680802 0.685726 0.184680 Ge\n0.501046 0.996121 0.315320 Ge\n0.819198 0.503879 0.504925 Ge\n0.814274 0.995075 0.998954 Ge\n0.685726 0.184680 0.680802 Ge\n0.996121 0.315320 0.501046 Ge\n0.503879 0.504925 0.819198 Ge\n0.995075 0.998954 0.814274 Ge\n0.184680 0.680802 0.685726 Ge\n0.315320 0.501046 0.996121 Ge\n0.504925 0.819198 0.503879 Ge\n0.902603 0.056472 0.347186 Ge\n0.597397 0.444584 0.653870 Ge\n0.790714 0.443528 0.846130 Ge\n0.709286 0.055416 0.152814 Ge\n0.347186 0.902603 0.056472 Ge\n0.653870 0.597397 0.444584 Ge\n0.846130 0.790714 0.443528 Ge\n0.152814 0.709286 0.055416 Ge\n0.056472 0.347186 0.902603 Ge\n0.444584 0.653870 0.597397 Ge\n0.443528 0.846130 0.790714 Ge\n0.055416 0.152814 0.709286 Ge\n0.097397 0.943528 0.652814 Ge\n0.402603 0.555416 0.346130 Ge\n0.209286 0.556472 0.153870 Ge\n0.290714 0.944584 0.847186 Ge\n0.652814 0.097397 0.943528 Ge\n0.346130 0.402603 0.555416 Ge\n0.153870 0.209286 0.556472 Ge\n0.847186 0.290714 0.944584 Ge\n0.943528 0.652814 0.097397 Ge\n0.555416 0.346130 0.402603 Ge\n0.556472 0.153870 0.209286 Ge\n0.944584 0.847186 0.290714 Ge\n0.556472 0.402603 0.847186 Ge\n0.944584 0.097397 0.153870 Ge\n0.943528 0.290714 0.346130 Ge\n0.555416 0.209286 0.652814 Ge\n0.402603 0.847186 0.556472 Ge\n0.097397 0.153870 0.944584 Ge\n0.290714 0.346130 0.943528 Ge\n0.209286 0.652814 0.555416 Ge\n0.847186 0.556472 0.402603 Ge\n0.153870 0.944584 0.097397 Ge\n0.346130 0.943528 0.290714 Ge\n0.652814 0.555416 0.209286 Ge\n0.443528 0.597397 0.152814 Ge\n0.055416 0.902603 0.846130 Ge\n0.056472 0.709286 0.653870 Ge\n0.444584 0.790714 0.347186 Ge\n0.597397 0.152814 0.443528 Ge\n0.902603 0.846130 0.055416 Ge\n0.709286 0.653870 0.056472 Ge\n0.790714 0.347186 0.444584 Ge\n0.152814 0.443528 0.597397 Ge\n0.846130 0.055416 0.902603 Ge\n0.653870 0.056472 0.709286 Ge\n0.347186 0.444584 0.790714 Ge\n0.898410 0.563944 0.832432 Ge\n0.601590 0.934021 0.165533 Ge\n0.768488 0.936056 0.334467 Ge\n0.731512 0.565979 0.667568 Ge\n0.832432 0.898410 0.563944 Ge\n0.165533 0.601590 0.934021 Ge\n0.334467 0.768488 0.936056 Ge\n0.667568 0.731512 0.565979 Ge\n0.563944 0.832432 0.898410 Ge\n0.934021 0.165533 0.601590 Ge\n0.936056 0.334467 0.768488 Ge\n0.565979 0.667568 0.731512 Ge\n0.101590 0.436056 0.167568 Ge\n0.398410 0.065979 0.834467 Ge\n0.231512 0.063944 0.665533 Ge\n0.268488 0.434021 0.332432 Ge\n0.167568 0.101590 0.436056 Ge\n0.834467 0.398410 0.065979 Ge\n0.665533 0.231512 0.063944 Ge\n0.332432 0.268488 0.434021 Ge\n0.436056 0.167568 0.101590 Ge\n0.065979 0.834467 0.398410 Ge\n0.063944 0.665533 0.231512 Ge\n0.434021 0.332432 0.268488 Ge\n0.063944 0.398410 0.332432 Ge\n0.434021 0.101590 0.665533 Ge\n0.436056 0.268488 0.834467 Ge\n0.065979 0.231512 0.167568 Ge\n0.398410 0.332432 0.063944 Ge\n0.101590 0.665533 0.434021 Ge\n0.268488 0.834467 0.436056 Ge\n0.231512 0.167568 0.065979 Ge\n0.332432 0.063944 0.398410 Ge\n0.665533 0.434021 0.101590 Ge\n0.834467 0.436056 0.268488 Ge\n0.167568 0.065979 0.231512 Ge\n0.936056 0.601590 0.667568 Ge\n0.565979 0.898410 0.334467 Ge\n0.563944 0.731512 0.165533 Ge\n0.934021 0.768488 0.832432 Ge\n0.601590 0.667568 0.936056 Ge\n0.898410 0.334467 0.565979 Ge\n0.731512 0.165533 0.563944 Ge\n0.768488 0.832432 0.934021 Ge\n0.667568 0.936056 0.601590 Ge\n0.334467 0.565979 0.898410 Ge\n0.165533 0.563944 0.731512 Ge\n0.832432 0.934021 0.768488 Ge\n",
"nsites": 204,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 5.5041343002211445,
"density_atomic": 0.04003850771258579,
"volume": 5095.09498866448,
"volume_molar": 15.040872160445149,
"formula_full": "Ba32 Ge172",
"formula_reduced": "Ba8Ge43",
"formula_anonymous": "A8B43",
"energy": -900.90496081,
"energy_per_atom": -4.416200788284314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.90496081,
"band_gap": 0.0229999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.650000Z",
"spacegroup": 230
},
{
"id": "mp-1201422",
"created_at": "2022-09-04T14:47:58.673736Z",
"structure_string": "V8 H112 C48 Cl8 O28\n1.0\n8.978146 0.000000 0.000000\n0.000000 11.533031 0.000000\n-4.504623 0.000000 22.958293\nV H C Cl O\n8 112 48 8 28\ndirect\n0.200975 0.037097 0.669290 V\n0.799025 0.537097 0.830710 V\n0.799025 0.962903 0.330710 V\n0.200975 0.462903 0.169290 V\n0.412360 0.206827 0.610464 V\n0.587640 0.706827 0.889536 V\n0.587640 0.793173 0.389536 V\n0.412360 0.293173 0.110464 V\n0.694182 0.141929 0.722023 H\n0.305818 0.641929 0.777977 H\n0.305818 0.858071 0.277977 H\n0.694182 0.358071 0.222023 H\n0.685795 0.159305 0.796795 H\n0.314205 0.659305 0.703205 H\n0.314205 0.840695 0.203205 H\n0.685795 0.340695 0.296795 H\n0.609210 0.031899 0.758863 H\n0.390790 0.531899 0.741137 H\n0.390790 0.968101 0.241137 H\n0.609210 0.468101 0.258863 H\n0.266464 0.811142 0.592251 H\n0.733536 0.311142 0.907749 H\n0.733536 0.188858 0.407749 H\n0.266464 0.688858 0.092251 H\n0.315714 0.811934 0.521861 H\n0.684286 0.311934 0.978139 H\n0.684286 0.188066 0.478139 H\n0.315714 0.688066 0.021861 H\n0.447781 0.862127 0.583255 H\n0.552219 0.362127 0.916745 H\n0.552219 0.137873 0.416745 H\n0.447781 0.637873 0.083255 H\n0.719917 0.954965 0.622526 H\n0.280083 0.454965 0.877474 H\n0.280083 0.045035 0.377474 H\n0.719917 0.545035 0.122526 H\n0.735495 0.807104 0.645927 H\n0.264505 0.307104 0.854073 H\n0.264505 0.192896 0.354073 H\n0.735495 0.692896 0.145927 H\n0.806906 0.919613 0.695732 H\n0.193094 0.419613 0.804268 H\n0.193094 0.080387 0.304268 H\n0.806906 0.580387 0.195732 H\n0.452455 0.583403 0.608269 H\n0.547545 0.083403 0.891731 H\n0.547545 0.416597 0.391731 H\n0.452455 0.916597 0.108269 H\n0.648084 0.584746 0.603716 H\n0.351916 0.084746 0.896284 H\n0.351916 0.415254 0.396284 H\n0.648084 0.915254 0.103716 H\n0.516778 0.504448 0.552096 H\n0.483222 0.004448 0.947904 H\n0.483222 0.495552 0.447904 H\n0.516778 0.995552 0.052096 H\n0.492338 0.282974 0.739375 H\n0.507662 0.782974 0.760625 H\n0.507662 0.717026 0.260625 H\n0.492338 0.217026 0.239375 H\n0.405703 0.171980 0.774796 H\n0.594297 0.671980 0.725204 H\n0.594297 0.828020 0.225204 H\n0.405703 0.328020 0.274796 H\n0.139262 0.975162 0.531325 H\n0.860738 0.475162 0.968675 H\n0.860738 0.024838 0.468675 H\n0.139262 0.524838 0.031325 H\n0.316688 0.021370 0.516113 H\n0.683312 0.521370 0.983887 H\n0.683312 0.978630 0.483887 H\n0.316688 0.478630 0.016113 H\n0.923720 0.843202 0.586017 H\n0.076280 0.343202 0.913983 H\n0.076280 0.156798 0.413983 H\n0.923720 0.656798 0.086017 H\n0.016203 0.815857 0.659964 H\n0.983797 0.315857 0.840036 H\n0.983797 0.184143 0.340036 H\n0.016203 0.684143 0.159964 H\n0.610500 0.455640 0.684175 H\n0.389500 0.955640 0.815825 H\n0.389500 0.544360 0.315825 H\n0.610500 0.044360 0.184175 H\n0.672836 0.374922 0.628142 H\n0.327164 0.874922 0.871858 H\n0.327164 0.625078 0.371858 H\n0.672836 0.125078 0.128142 H\n0.992541 0.331237 0.679315 H\n0.007459 0.831237 0.820685 H\n0.007459 0.668763 0.320685 H\n0.992541 0.168763 0.179315 H\n0.188755 0.366204 0.685067 H\n0.811245 0.866204 0.814933 H\n0.811245 0.633796 0.314933 H\n0.188755 0.133796 0.185067 H\n0.965207 0.507142 0.621726 H\n0.034793 0.007142 0.878274 H\n0.034793 0.492858 0.378274 H\n0.965207 0.992858 0.121726 H\n0.138158 0.482277 0.597165 H\n0.861842 0.982277 0.902835 H\n0.861842 0.517723 0.402835 H\n0.138158 0.017723 0.097165 H\n0.000612 0.390031 0.515113 H\n0.999388 0.890031 0.984887 H\n0.999388 0.609969 0.484887 H\n0.000612 0.109969 0.015113 H\n0.831728 0.389198 0.543721 H\n0.168272 0.889198 0.956279 H\n0.168272 0.610802 0.456279 H\n0.831728 0.110802 0.043721 H\n0.017634 0.188504 0.539111 H\n0.982366 0.688504 0.960889 H\n0.982366 0.811496 0.460889 H\n0.017634 0.311496 0.039111 H\n0.882870 0.204166 0.586235 H\n0.117130 0.704166 0.913765 H\n0.117130 0.795834 0.413765 H\n0.882870 0.295834 0.086235 H\n0.473089 0.188921 0.741127 C\n0.526911 0.688921 0.758873 C\n0.526911 0.811079 0.258873 C\n0.473089 0.311079 0.241127 C\n0.262159 0.979959 0.549036 C\n0.737841 0.479959 0.950964 C\n0.737841 0.020041 0.450964 C\n0.262159 0.520041 0.049036 C\n0.943572 0.877196 0.630929 C\n0.056428 0.377196 0.869071 C\n0.056428 0.122804 0.369071 C\n0.943572 0.622804 0.130929 C\n0.578277 0.426622 0.638568 C\n0.421723 0.926622 0.861432 C\n0.421723 0.573378 0.361432 C\n0.578277 0.073378 0.138568 C\n0.082960 0.347996 0.654420 C\n0.917040 0.847996 0.845580 C\n0.917040 0.652004 0.345580 C\n0.082960 0.152004 0.154420 C\n0.036825 0.440228 0.607401 C\n0.963175 0.940228 0.892599 C\n0.963175 0.559772 0.392599 C\n0.036825 0.059772 0.107401 C\n0.953808 0.370382 0.554029 C\n0.046192 0.870382 0.945971 C\n0.046192 0.629618 0.445971 C\n0.953808 0.129618 0.054029 C\n0.982308 0.243049 0.572414 C\n0.017692 0.743049 0.927586 C\n0.017692 0.756951 0.427586 C\n0.982308 0.256951 0.072414 C\n0.624137 0.125872 0.754836 C\n0.375863 0.625872 0.745164 C\n0.375863 0.874128 0.245164 C\n0.624137 0.374128 0.254836 C\n0.326823 0.859404 0.563233 C\n0.673177 0.359404 0.936767 C\n0.673177 0.140596 0.436767 C\n0.326823 0.640596 0.063233 C\n0.792326 0.892015 0.650091 C\n0.207674 0.392015 0.849909 C\n0.207674 0.107985 0.349909 C\n0.792326 0.607985 0.150091 C\n0.545537 0.530508 0.598039 C\n0.454463 0.030508 0.901961 C\n0.454463 0.469492 0.401961 C\n0.545537 0.969492 0.098039 C\n0.115142 0.114091 0.746696 Cl\n0.884858 0.614091 0.753304 Cl\n0.884858 0.885909 0.253304 Cl\n0.115142 0.385909 0.246696 Cl\n0.311135 0.252975 0.515950 Cl\n0.688865 0.752975 0.984050 Cl\n0.688865 0.747025 0.484050 Cl\n0.311135 0.247025 0.015950 Cl\n0.107320 0.244398 0.622202 O\n0.892680 0.744398 0.877798 O\n0.892680 0.755602 0.377798 O\n0.107320 0.255602 0.122202 O\n0.580491 0.163525 0.606066 O\n0.419509 0.663525 0.893934 O\n0.419509 0.836475 0.393934 O\n0.580491 0.336475 0.106066 O\n0.277961 0.918263 0.697432 O\n0.722039 0.418263 0.802568 O\n0.722039 0.081737 0.302568 O\n0.277961 0.581737 0.197432 O\n0.379785 0.154481 0.686488 O\n0.620215 0.654481 0.813512 O\n0.620215 0.845519 0.313512 O\n0.379785 0.345519 0.186488 O\n0.284725 0.057285 0.598274 O\n0.715275 0.557285 0.901726 O\n0.715275 0.942715 0.401726 O\n0.284725 0.442715 0.098274 O\n0.447834 0.353619 0.634946 O\n0.552166 0.853619 0.865054 O\n0.552166 0.646381 0.365054 O\n0.447834 0.146381 0.134946 O\n0.021737 0.985299 0.630467 O\n0.978263 0.485299 0.869533 O\n0.978263 0.014701 0.369533 O\n0.021737 0.514701 0.130467 O\n",
"nsites": 204,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-V",
"density": 1.2772747874285189,
"density_atomic": 0.08581445533905153,
"volume": 2377.221870068385,
"volume_molar": 7.017629764363846,
"formula_full": "V8 H112 C48 Cl8 O28",
"formula_reduced": "V2H28C12Cl2O7",
"formula_anonymous": "A2B2C7D12E28",
"energy": -1167.80022413,
"energy_per_atom": -5.724510902598039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.05222413,
"band_gap": 2.3578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1559939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.637000Z",
"spacegroup": 14
},
{
"id": "mp-1204389",
"created_at": "2022-09-04T14:46:17.799030Z",
"structure_string": "Na2 Ce2 Mo16 H80 C24 S12 O68\n1.0\n0.000000 -9.631814 0.000000\n-11.856091 4.815907 0.000000\n3.290552 0.000000 -23.517307\nNa Ce Mo H C S O\n2 2 16 80 24 12 68\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.922166 0.000000 0.250000 Ce\n0.077834 0.000000 0.750000 Ce\n0.747851 0.395938 0.370892 Mo\n0.351913 0.604062 0.129108 Mo\n0.252149 0.604062 0.629108 Mo\n0.648087 0.395938 0.870892 Mo\n0.903740 0.652074 0.444449 Mo\n0.251666 0.347926 0.055551 Mo\n0.096260 0.347926 0.555551 Mo\n0.748334 0.652074 0.944449 Mo\n0.902397 0.538023 0.559175 Mo\n0.364373 0.461977 0.940825 Mo\n0.097603 0.461977 0.440825 Mo\n0.635627 0.538023 0.059175 Mo\n0.745433 0.282116 0.488388 Mo\n0.463316 0.717884 0.011612 Mo\n0.254567 0.717884 0.511612 Mo\n0.536684 0.282116 0.988388 Mo\n0.190512 0.792102 0.333227 H\n0.398410 0.207898 0.166773 H\n0.809488 0.207898 0.666773 H\n0.601590 0.792102 0.833227 H\n0.109079 0.641465 0.314671 H\n0.467614 0.358535 0.185329 H\n0.890921 0.358535 0.685329 H\n0.532386 0.641465 0.814671 H\n0.207679 0.727962 0.261705 H\n0.479718 0.272038 0.238295 H\n0.792321 0.272038 0.738295 H\n0.520282 0.727962 0.761705 H\n0.788957 0.605597 0.207422 H\n0.183360 0.394403 0.292578 H\n0.211043 0.394403 0.792578 H\n0.816640 0.605597 0.707422 H\n0.977517 0.620640 0.190701 H\n0.356877 0.379360 0.309299 H\n0.022483 0.379360 0.809299 H\n0.643123 0.620640 0.690701 H\n0.882785 0.536012 0.245238 H\n0.346773 0.463988 0.254762 H\n0.117215 0.463988 0.754762 H\n0.653227 0.536012 0.745238 H\n0.946134 0.891617 0.027673 H\n0.054517 0.108383 0.472327 H\n0.053866 0.108383 0.972327 H\n0.945483 0.891617 0.527673 H\n0.131274 0.000329 0.047311 H\n0.130945 0.999671 0.452689 H\n0.868726 0.999671 0.952689 H\n0.869055 0.000329 0.547311 H\n0.106144 0.853862 0.021341 H\n0.252283 0.146138 0.478659 H\n0.893856 0.146138 0.978659 H\n0.747717 0.853862 0.521341 H\n0.239323 0.886245 0.176643 H\n0.353078 0.113755 0.323357 H\n0.760677 0.113755 0.823357 H\n0.646922 0.886245 0.676643 H\n0.270885 0.850918 0.103256 H\n0.419967 0.149082 0.396744 H\n0.729115 0.149082 0.896744 H\n0.580033 0.850918 0.603256 H\n0.295267 0.995952 0.130535 H\n0.299315 0.004048 0.369465 H\n0.704733 0.004048 0.869465 H\n0.700685 0.995952 0.630535 H\n0.961079 0.373711 0.164277 H\n0.587368 0.626289 0.335723 H\n0.038921 0.626289 0.835723 H\n0.412632 0.373711 0.664277 H\n0.827139 0.334746 0.105628 H\n0.492393 0.665254 0.394372 H\n0.172861 0.665254 0.894372 H\n0.507607 0.334746 0.605628 H\n0.763426 0.314141 0.176876 H\n0.449284 0.685859 0.323124 H\n0.236574 0.685859 0.823124 H\n0.550716 0.314141 0.676876 H\n0.657389 0.008078 0.094213 H\n0.649312 0.991922 0.405787 H\n0.342611 0.991922 0.905787 H\n0.350688 0.008078 0.594213 H\n0.590503 0.105845 0.136410 H\n0.484658 0.894155 0.363590 H\n0.409497 0.894155 0.863590 H\n0.515342 0.105845 0.636410 H\n0.658409 0.131888 0.066496 H\n0.526521 0.868112 0.433504 H\n0.341591 0.868112 0.933504 H\n0.473479 0.131888 0.566496 H\n0.779734 0.149339 0.343397 H\n0.630396 0.850661 0.156603 H\n0.220266 0.850661 0.656603 H\n0.369604 0.149339 0.843397 H\n0.779207 0.176338 0.281396 H\n0.602869 0.823662 0.218604 H\n0.220793 0.823662 0.718604 H\n0.397131 0.176338 0.781396 H\n0.137292 0.723097 0.298422 C\n0.414195 0.276903 0.201578 C\n0.862708 0.276903 0.701578 C\n0.585805 0.723097 0.798422 C\n0.897626 0.611237 0.224496 C\n0.286388 0.388763 0.275504 C\n0.102374 0.388763 0.775504 C\n0.713612 0.611237 0.724496 C\n0.058586 0.910134 0.045887 C\n0.148452 0.089866 0.454113 C\n0.941414 0.089866 0.954113 C\n0.851548 0.910134 0.545887 C\n0.232548 0.905515 0.133420 C\n0.327033 0.094485 0.366580 C\n0.767452 0.094485 0.866580 C\n0.672967 0.905515 0.633420 C\n0.850315 0.313560 0.147087 C\n0.536755 0.686440 0.352913 C\n0.149685 0.686440 0.852913 C\n0.463245 0.313560 0.647087 C\n0.671019 0.097233 0.105287 C\n0.573786 0.902767 0.394713 C\n0.328981 0.902767 0.894713 C\n0.426214 0.097233 0.605287 C\n0.858709 0.174240 0.135686 S\n0.684469 0.825760 0.364314 S\n0.141291 0.825760 0.864314 S\n0.315531 0.174240 0.635686 S\n0.037404 0.871118 0.116326 S\n0.166285 0.128882 0.383674 S\n0.962596 0.128882 0.883674 S\n0.833715 0.871118 0.616326 S\n0.962690 0.732858 0.278911 S\n0.229832 0.267142 0.221089 S\n0.037310 0.267142 0.721089 S\n0.770168 0.732858 0.778911 S\n0.576056 0.401365 0.390217 O\n0.174692 0.598635 0.109783 O\n0.423944 0.598635 0.609783 O\n0.825308 0.401365 0.890217 O\n0.725263 0.645297 0.462520 O\n0.079966 0.354703 0.037480 O\n0.274737 0.354703 0.537480 O\n0.920034 0.645297 0.962520 O\n0.723553 0.536530 0.569147 O\n0.187023 0.463470 0.930853 O\n0.276447 0.463470 0.430853 O\n0.812977 0.536530 0.069147 O\n0.576014 0.297003 0.503018 O\n0.279011 0.702997 0.996982 O\n0.423986 0.702997 0.496982 O\n0.720989 0.297003 0.003018 O\n0.723991 0.341113 0.299039 O\n0.382878 0.658887 0.200961 O\n0.276009 0.658887 0.700961 O\n0.617122 0.341113 0.799039 O\n0.858191 0.558611 0.370955 O\n0.299580 0.441389 0.129045 O\n0.141809 0.441389 0.629045 O\n0.700420 0.558611 0.870955 O\n0.996433 0.784847 0.424143 O\n0.211586 0.215153 0.075857 O\n0.003567 0.215153 0.575857 O\n0.788414 0.784847 0.924143 O\n0.994006 0.679028 0.524426 O\n0.314978 0.320972 0.975574 O\n0.005994 0.320972 0.475574 O\n0.685022 0.679028 0.024426 O\n0.004106 0.589426 0.626335 O\n0.414680 0.410574 0.873665 O\n0.995894 0.410574 0.373665 O\n0.585320 0.589426 0.126335 O\n0.863062 0.374822 0.560170 O\n0.488240 0.625178 0.939830 O\n0.136938 0.625178 0.439830 O\n0.511760 0.374822 0.060170 O\n0.719719 0.145758 0.500119 O\n0.573961 0.854242 0.999881 O\n0.280281 0.854242 0.499881 O\n0.426039 0.145758 0.000119 O\n0.733579 0.261180 0.405765 O\n0.472399 0.738820 0.094235 O\n0.266421 0.738820 0.594235 O\n0.527601 0.261180 0.905765 O\n0.865907 0.471324 0.468176 O\n0.394582 0.528676 0.031824 O\n0.134093 0.528676 0.531824 O\n0.605418 0.471324 0.968176 O\n0.997277 0.962726 0.153039 O\n0.034550 0.037274 0.346961 O\n0.002723 0.037274 0.846961 O\n0.965450 0.962726 0.653039 O\n0.005025 0.837867 0.247431 O\n0.167158 0.162133 0.252569 O\n0.994975 0.162133 0.752569 O\n0.832842 0.837867 0.747431 O\n0.859271 0.138678 0.194974 O\n0.720593 0.861322 0.305026 O\n0.140729 0.861322 0.805026 O\n0.279407 0.138678 0.694974 O\n0.790070 0.120825 0.303951 O\n0.669245 0.879175 0.196049 O\n0.209930 0.879175 0.696049 O\n0.330755 0.120825 0.803951 O\n",
"nsites": 204,
"nelements": 7,
"elements": [
"Na",
"Ce",
"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ce-H-Mo-Na-O-S",
"density": 2.2895590913203447,
"density_atomic": 0.07596140124665983,
"volume": 2685.5744714026096,
"volume_molar": 7.927895827573092,
"formula_full": "Na2 Ce2 Mo16 H80 C24 S12 O68",
"formula_reduced": "NaCeMo8H40C12(S3O17)2",
"formula_anonymous": "ABC6D8E12F34G40",
"energy": -1276.25489629,
"energy_per_atom": -6.256151452401961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1178.30689629,
"band_gap": 0.1445999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3228695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 15
},
{
"id": "mp-1195112",
"created_at": "2022-09-04T14:40:36.204378Z",
"structure_string": "Ba22 B52 P4 H12 O116\n1.0\n6.991597 0.000000 0.000500\n0.000000 13.818181 0.000000\n0.020179 0.000000 25.994469\nBa B P H O\n22 52 4 12 116\ndirect\n0.157175 0.324324 0.803654 Ba\n0.842825 0.824324 0.696346 Ba\n0.842825 0.675676 0.196346 Ba\n0.157175 0.175676 0.303654 Ba\n0.863873 0.326894 0.652742 Ba\n0.136127 0.826894 0.847258 Ba\n0.136127 0.673106 0.347258 Ba\n0.863873 0.173106 0.152742 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.810421 0.521977 0.915558 Ba\n0.189579 0.021977 0.584442 Ba\n0.189579 0.478023 0.084442 Ba\n0.810421 0.978023 0.415558 Ba\n0.480180 0.562458 0.725696 Ba\n0.519820 0.062458 0.774304 Ba\n0.519820 0.437542 0.274304 Ba\n0.480180 0.937542 0.225696 Ba\n0.674486 0.214600 0.908701 Ba\n0.325514 0.714600 0.591299 Ba\n0.325514 0.785400 0.091299 Ba\n0.674486 0.285400 0.408701 Ba\n0.013141 0.575529 0.739760 B\n0.986859 0.075529 0.760240 B\n0.986859 0.424471 0.260240 B\n0.013141 0.924471 0.239760 B\n0.809829 0.658920 0.805873 B\n0.190171 0.158920 0.694127 B\n0.190171 0.341080 0.194127 B\n0.809829 0.841080 0.305873 B\n0.014916 0.073436 0.859455 B\n0.985084 0.573436 0.640545 B\n0.985084 0.926564 0.140545 B\n0.014916 0.426564 0.359455 B\n0.302044 0.477007 0.607702 B\n0.697956 0.977007 0.892298 B\n0.697956 0.522993 0.392298 B\n0.302044 0.022993 0.107702 B\n0.480526 0.658457 0.851032 B\n0.519474 0.158457 0.648968 B\n0.519474 0.341543 0.148968 B\n0.480526 0.841543 0.351032 B\n0.665887 0.533102 0.599010 B\n0.334113 0.033102 0.900990 B\n0.334113 0.466898 0.400990 B\n0.665887 0.966898 0.099010 B\n0.519119 0.395019 0.547110 B\n0.480881 0.895019 0.952890 B\n0.480881 0.604981 0.452890 B\n0.519119 0.104981 0.047110 B\n0.329850 0.311800 0.659898 B\n0.670150 0.811800 0.840102 B\n0.670150 0.688200 0.340102 B\n0.329850 0.188200 0.159898 B\n0.341245 0.522001 0.900619 B\n0.658755 0.022001 0.599381 B\n0.658755 0.477999 0.099381 B\n0.341245 0.977999 0.400619 B\n0.145050 0.587464 0.827651 B\n0.854950 0.087464 0.672349 B\n0.854950 0.412536 0.172349 B\n0.145050 0.912536 0.327651 B\n0.153756 0.194404 0.920671 B\n0.846244 0.694404 0.579329 B\n0.846244 0.805596 0.079329 B\n0.153756 0.305596 0.420671 B\n0.265231 0.367264 0.943396 B\n0.734769 0.867264 0.556604 B\n0.734769 0.632736 0.056604 B\n0.265231 0.132736 0.443396 B\n0.997211 0.297170 0.996425 B\n0.002789 0.797170 0.503575 B\n0.002789 0.702830 0.003575 B\n0.997211 0.202830 0.496425 B\n0.662361 0.343258 0.798396 P\n0.337639 0.843258 0.701604 P\n0.337639 0.656742 0.201604 P\n0.662361 0.156742 0.298396 P\n0.883710 0.777335 0.946337 H\n0.116290 0.277335 0.553663 H\n0.116290 0.222665 0.053663 H\n0.883710 0.722665 0.446337 H\n0.720749 0.333951 0.014932 H\n0.279251 0.833951 0.485068 H\n0.279251 0.666049 0.985068 H\n0.720749 0.166049 0.514932 H\n0.418704 0.205832 0.004213 H\n0.581296 0.705832 0.495787 H\n0.581296 0.794168 0.995787 H\n0.418704 0.294168 0.504213 H\n0.476525 0.262666 0.635984 O\n0.523475 0.762666 0.864016 O\n0.523475 0.737334 0.364016 O\n0.476525 0.237334 0.135984 O\n0.079091 0.563851 0.690950 O\n0.920909 0.063851 0.809050 O\n0.920909 0.436149 0.309050 O\n0.079091 0.936149 0.190950 O\n0.213761 0.266680 0.696231 O\n0.786239 0.766680 0.803769 O\n0.786239 0.733320 0.303769 O\n0.213761 0.233320 0.196231 O\n0.853674 0.630221 0.751414 O\n0.146326 0.130221 0.748586 O\n0.146326 0.369779 0.248586 O\n0.853674 0.869779 0.251414 O\n0.968044 0.636879 0.840982 O\n0.031956 0.136879 0.659018 O\n0.031956 0.363121 0.159018 O\n0.968044 0.863121 0.340982 O\n0.049252 0.176800 0.872541 O\n0.950748 0.676800 0.627459 O\n0.950748 0.823200 0.127459 O\n0.049252 0.323200 0.372541 O\n0.636536 0.612836 0.823287 O\n0.363464 0.112836 0.676713 O\n0.363464 0.387164 0.176713 O\n0.636536 0.887164 0.323287 O\n0.458234 0.601635 0.901121 O\n0.541766 0.101635 0.598879 O\n0.541766 0.398365 0.098879 O\n0.458234 0.898365 0.401121 O\n0.183916 0.512449 0.869243 O\n0.816084 0.012449 0.630757 O\n0.816084 0.487551 0.130757 O\n0.183916 0.987551 0.369243 O\n0.334574 0.422902 0.558152 O\n0.665426 0.922902 0.941848 O\n0.665426 0.577098 0.441848 O\n0.334574 0.077098 0.058152 O\n0.800069 0.520920 0.641929 O\n0.199931 0.020920 0.858071 O\n0.199931 0.479080 0.358071 O\n0.800069 0.979080 0.141929 O\n0.533133 0.040651 0.881340 O\n0.466867 0.540651 0.618660 O\n0.466867 0.959349 0.118660 O\n0.533133 0.459349 0.381340 O\n0.717780 0.615186 0.566091 O\n0.282220 0.115186 0.933909 O\n0.282220 0.384814 0.433909 O\n0.717780 0.884814 0.066091 O\n0.546274 0.184469 0.014456 O\n0.453726 0.684469 0.485544 O\n0.453726 0.815531 0.985544 O\n0.546274 0.315531 0.514456 O\n0.277936 0.405136 0.649949 O\n0.722064 0.905136 0.850051 O\n0.722064 0.594864 0.350051 O\n0.277936 0.094864 0.149949 O\n0.123344 0.532161 0.600877 O\n0.876656 0.032161 0.899123 O\n0.876656 0.467839 0.399123 O\n0.123344 0.967839 0.100877 O\n0.773242 0.373194 0.848875 O\n0.226758 0.873194 0.651125 O\n0.226758 0.626806 0.151125 O\n0.773242 0.126806 0.348875 O\n0.274654 0.287948 0.912032 O\n0.725346 0.787948 0.587968 O\n0.725346 0.712052 0.087968 O\n0.274654 0.212052 0.412032 O\n0.302125 0.655961 0.822828 O\n0.697875 0.155961 0.677172 O\n0.697875 0.344039 0.177172 O\n0.302125 0.844039 0.322828 O\n0.679761 0.059788 0.065421 O\n0.320239 0.559788 0.434579 O\n0.320239 0.940212 0.934579 O\n0.679761 0.440212 0.565421 O\n0.124297 0.534090 0.778229 O\n0.875703 0.034090 0.721771 O\n0.875703 0.465910 0.221771 O\n0.124297 0.965910 0.278229 O\n0.387192 0.446846 0.934075 O\n0.612808 0.946846 0.565925 O\n0.612808 0.553154 0.065925 O\n0.387192 0.053154 0.434075 O\n0.571901 0.241418 0.808728 O\n0.428099 0.741418 0.691272 O\n0.428099 0.758582 0.191272 O\n0.571901 0.258582 0.308728 O\n0.810187 0.341753 0.753643 O\n0.189813 0.841753 0.746357 O\n0.189813 0.658247 0.246357 O\n0.810187 0.158247 0.253643 O\n0.494473 0.412193 0.786326 O\n0.505527 0.912193 0.713674 O\n0.505527 0.587807 0.213674 O\n0.494473 0.087807 0.286326 O\n0.019029 0.212375 0.963862 O\n0.980971 0.712375 0.536138 O\n0.980971 0.787625 0.036138 O\n0.019029 0.287625 0.463862 O\n0.146822 0.373811 0.984953 O\n0.853178 0.873811 0.515047 O\n0.853178 0.626189 0.015047 O\n0.146822 0.126189 0.484953 O\n0.987265 0.730158 0.948358 O\n0.012735 0.230158 0.551642 O\n0.012735 0.269842 0.051642 O\n0.987265 0.769842 0.448358 O\n0.811746 0.349300 0.987869 O\n0.188254 0.849300 0.512131 O\n0.188254 0.650700 0.012131 O\n0.811746 0.150700 0.487869 O\n",
"nsites": 206,
"nelements": 5,
"elements": [
"Ba",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ba-H-O-P",
"density": 3.686448016370536,
"density_atomic": 0.08202741580209702,
"volume": 2511.355477746669,
"volume_molar": 7.341619507469654,
"formula_full": "Ba22 B52 P4 H12 O116",
"formula_reduced": "Ba11B26P2(H3O29)2",
"formula_anonymous": "A2B6C11D26E58",
"energy": -1628.58433923,
"energy_per_atom": -7.905749219563107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1548.89233923,
"band_gap": 4.487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.793000Z",
"spacegroup": 14
},
{
"id": "mp-1201733",
"created_at": "2022-09-04T14:40:20.016178Z",
"structure_string": "Nd12 H80 N16 O98\n1.0\n12.450410 0.000000 0.000000\n0.000000 10.652430 0.000000\n-10.572281 0.000000 16.306452\nNd H N O\n12 80 16 98\ndirect\n0.881988 0.120716 0.860182 Nd\n0.881988 0.379284 0.360182 Nd\n0.118012 0.879284 0.139818 Nd\n0.118012 0.620716 0.639818 Nd\n0.767593 0.957866 0.982392 Nd\n0.767593 0.542134 0.482392 Nd\n0.232407 0.042134 0.017608 Nd\n0.232407 0.457866 0.517608 Nd\n0.975813 0.797669 0.925418 Nd\n0.975813 0.702331 0.425418 Nd\n0.024187 0.202331 0.074582 Nd\n0.024187 0.297669 0.574582 Nd\n0.108011 0.299081 0.964585 H\n0.108011 0.200919 0.464585 H\n0.891989 0.700919 0.035415 H\n0.891989 0.799081 0.535415 H\n0.704467 0.893891 0.811076 H\n0.704467 0.606109 0.311076 H\n0.295533 0.106109 0.188924 H\n0.295533 0.393891 0.688924 H\n0.060725 0.965612 0.837590 H\n0.060725 0.534388 0.337590 H\n0.939275 0.034388 0.162410 H\n0.939275 0.465612 0.662410 H\n0.744278 0.228863 0.932928 H\n0.744278 0.271137 0.432928 H\n0.255722 0.771137 0.067072 H\n0.255722 0.728863 0.567072 H\n0.827398 0.088736 0.677186 H\n0.827398 0.411264 0.177186 H\n0.172602 0.911264 0.322814 H\n0.172602 0.588736 0.822814 H\n0.724220 0.009933 0.682034 H\n0.724220 0.490067 0.182034 H\n0.275780 0.990067 0.317966 H\n0.275780 0.509933 0.817966 H\n0.586528 0.108723 0.761149 H\n0.586528 0.391277 0.261149 H\n0.413472 0.891277 0.238851 H\n0.413472 0.608723 0.738851 H\n0.597992 0.251300 0.773139 H\n0.597992 0.248700 0.273139 H\n0.402008 0.748700 0.226861 H\n0.402008 0.751300 0.726861 H\n0.706134 0.880836 0.119387 H\n0.706134 0.619164 0.619387 H\n0.293866 0.119164 0.880613 H\n0.293866 0.380836 0.380613 H\n0.776610 0.764098 0.112051 H\n0.776610 0.735902 0.612051 H\n0.223390 0.235902 0.887949 H\n0.223390 0.264098 0.387949 H\n0.580110 0.722717 0.924169 H\n0.580110 0.777283 0.424169 H\n0.419890 0.277283 0.075831 H\n0.419890 0.222717 0.575831 H\n0.682131 0.698012 0.899268 H\n0.682131 0.801988 0.399268 H\n0.317869 0.301988 0.100732 H\n0.317869 0.198012 0.600732 H\n0.622902 0.095288 0.057298 H\n0.622902 0.404712 0.557298 H\n0.377098 0.904712 0.942702 H\n0.377098 0.595288 0.442702 H\n0.693179 0.207590 0.044940 H\n0.693179 0.292410 0.544940 H\n0.306821 0.792410 0.955060 H\n0.306821 0.707590 0.455060 H\n0.842634 0.538511 0.917745 H\n0.842634 0.961489 0.417745 H\n0.157366 0.461489 0.082255 H\n0.157366 0.038511 0.582255 H\n0.758901 0.572609 0.824061 H\n0.758901 0.927391 0.324061 H\n0.241099 0.427391 0.175939 H\n0.241099 0.072609 0.675939 H\n0.933528 0.769364 0.752781 H\n0.933528 0.730636 0.252781 H\n0.066472 0.230636 0.247219 H\n0.066472 0.269364 0.747219 H\n0.864966 0.654402 0.761572 H\n0.864966 0.845598 0.261572 H\n0.135034 0.345598 0.238428 H\n0.135034 0.154402 0.738428 H\n0.520637 0.642312 0.010127 H\n0.520637 0.857688 0.510127 H\n0.479363 0.357688 0.989873 H\n0.479363 0.142312 0.489873 H\n0.476494 0.566692 0.930519 H\n0.476494 0.933308 0.430519 H\n0.523506 0.433308 0.069481 H\n0.523506 0.066692 0.569481 H\n0.912442 0.372228 0.788424 N\n0.912442 0.127772 0.288424 N\n0.087558 0.627772 0.211576 N\n0.087558 0.872228 0.711576 N\n0.465438 0.020740 0.865441 N\n0.465438 0.479260 0.365441 N\n0.534562 0.979260 0.134559 N\n0.534562 0.520740 0.634559 N\n0.135332 0.552228 0.944590 N\n0.135332 0.947772 0.444590 N\n0.864668 0.447772 0.055410 N\n0.864668 0.052228 0.555410 N\n0.490542 0.632180 0.137128 N\n0.490542 0.867820 0.637128 N\n0.509458 0.367820 0.862872 N\n0.509458 0.132180 0.362872 N\n0.849227 0.365788 0.822092 O\n0.849227 0.134212 0.322092 O\n0.150773 0.634212 0.177908 O\n0.150773 0.865788 0.677908 O\n0.971052 0.272238 0.789211 O\n0.971052 0.227762 0.289211 O\n0.028948 0.727762 0.210789 O\n0.028948 0.772238 0.710789 O\n0.918825 0.471010 0.756192 O\n0.918825 0.028990 0.256192 O\n0.081175 0.528990 0.243808 O\n0.081175 0.971010 0.743808 O\n0.551551 0.042589 0.850962 O\n0.551551 0.457411 0.350962 O\n0.448449 0.957411 0.149038 O\n0.448449 0.542589 0.649038 O\n0.495207 0.952978 0.927220 O\n0.495207 0.547022 0.427220 O\n0.504793 0.047022 0.072780 O\n0.504793 0.452978 0.572780 O\n0.354867 0.066710 0.820708 O\n0.354867 0.433290 0.320708 O\n0.645133 0.933290 0.179292 O\n0.645133 0.566710 0.679292 O\n0.089616 0.570765 0.989133 O\n0.089616 0.929235 0.489133 O\n0.910384 0.429235 0.010867 O\n0.910384 0.070765 0.510867 O\n0.129305 0.644231 0.900140 O\n0.129305 0.855769 0.400140 O\n0.870695 0.355769 0.099860 O\n0.870695 0.144231 0.599860 O\n0.181632 0.449268 0.943856 O\n0.181632 0.050732 0.443856 O\n0.818368 0.550732 0.056144 O\n0.818368 0.949268 0.556144 O\n0.521785 0.642687 0.210533 O\n0.521785 0.857313 0.710533 O\n0.478215 0.357313 0.789467 O\n0.478215 0.142687 0.289467 O\n0.570908 0.585263 0.121703 O\n0.570908 0.914737 0.621703 O\n0.429092 0.414737 0.878297 O\n0.429092 0.085263 0.378297 O\n0.382461 0.665754 0.078080 O\n0.382461 0.834246 0.578080 O\n0.617539 0.334246 0.921920 O\n0.617539 0.165754 0.421920 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.077010 0.218907 0.972025 O\n0.077010 0.281093 0.472025 O\n0.922990 0.781093 0.027975 O\n0.922990 0.718907 0.527975 O\n0.782286 0.924337 0.860747 O\n0.782286 0.575663 0.360747 O\n0.217714 0.075663 0.139253 O\n0.217714 0.424337 0.639253 O\n0.045288 0.973309 0.881654 O\n0.045288 0.526691 0.381654 O\n0.954712 0.026691 0.118346 O\n0.954712 0.473309 0.618346 O\n0.814577 0.168402 0.952791 O\n0.814577 0.331598 0.452791 O\n0.185423 0.831598 0.047209 O\n0.185423 0.668402 0.547209 O\n0.803227 0.059111 0.714929 O\n0.803227 0.440889 0.214929 O\n0.196773 0.940889 0.285071 O\n0.196773 0.559111 0.785071 O\n0.640794 0.179130 0.766221 O\n0.640794 0.320870 0.266221 O\n0.359206 0.820870 0.233779 O\n0.359206 0.679130 0.733779 O\n0.737528 0.844029 0.086571 O\n0.737528 0.655971 0.586571 O\n0.262472 0.155971 0.913429 O\n0.262472 0.344029 0.413429 O\n0.636409 0.763966 0.908562 O\n0.636409 0.736034 0.408562 O\n0.363591 0.236034 0.091438 O\n0.363591 0.263966 0.591438 O\n0.688373 0.116068 0.045040 O\n0.688373 0.383932 0.545040 O\n0.311627 0.883932 0.954960 O\n0.311627 0.616068 0.454960 O\n0.804660 0.609867 0.879054 O\n0.804660 0.890133 0.379054 O\n0.195340 0.390133 0.120946 O\n0.195340 0.109867 0.620946 O\n0.878405 0.744827 0.772910 O\n0.878405 0.755173 0.272910 O\n0.121595 0.255173 0.227090 O\n0.121595 0.244827 0.727090 O\n0.486296 0.652936 0.951393 O\n0.486296 0.847064 0.451393 O\n0.513704 0.347064 0.048607 O\n0.513704 0.152936 0.548607 O\n",
"nsites": 206,
"nelements": 4,
"elements": [
"Nd",
"H",
"N",
"O"
],
"chemical_system": "H-N-Nd-O",
"density": 2.7668929871778647,
"density_atomic": 0.09525228477127755,
"volume": 2162.677782424358,
"volume_molar": 6.322305837031136,
"formula_full": "Nd12 H80 N16 O98",
"formula_reduced": "Nd6H40N8O49",
"formula_anonymous": "A6B8C40D49",
"energy": -1266.83587304,
"energy_per_atom": -6.14968870407767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1199.50987304,
"band_gap": 3.0075000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.760287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.954000Z",
"spacegroup": 14
}
]
}