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=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12170",
"results": [
{
"id": "mp-605642",
"created_at": "2022-09-04T14:47:28.084906Z",
"structure_string": "K16 B48 H32 O96\n1.0\n11.551818 0.000000 0.000000\n0.000000 11.551818 0.000000\n0.000000 0.000000 16.702980\nK B H O\n16 48 32 96\ndirect\n0.000000 0.500000 0.483669 K\n0.500000 0.000000 0.016331 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.239099 K\n0.000000 0.000000 0.250000 K\n0.500000 0.000000 0.516331 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.260901 K\n0.000000 0.000000 0.750000 K\n0.500000 0.000000 0.760901 K\n0.500000 0.500000 0.250000 K\n0.000000 0.500000 0.739099 K\n0.000000 0.500000 0.983669 K\n0.500000 0.500000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.731909 0.557103 0.613331 B\n0.231909 0.057103 0.386669 B\n0.057103 0.231909 0.113331 B\n0.766961 0.653351 0.150103 B\n0.557103 0.731909 0.886669 B\n0.138108 0.246855 0.357987 B\n0.361892 0.253145 0.642013 B\n0.653351 0.766961 0.349897 B\n0.268091 0.557103 0.113331 B\n0.746855 0.638108 0.857987 B\n0.653351 0.233039 0.849897 B\n0.057103 0.768091 0.613331 B\n0.861892 0.753145 0.357987 B\n0.346649 0.233039 0.349897 B\n0.638108 0.253145 0.142013 B\n0.861892 0.246855 0.857987 B\n0.246855 0.138108 0.142013 B\n0.346649 0.766961 0.849897 B\n0.442897 0.731909 0.386669 B\n0.638108 0.746855 0.642013 B\n0.557103 0.268091 0.386669 B\n0.766961 0.346649 0.650103 B\n0.138108 0.753145 0.857987 B\n0.266961 0.153351 0.849897 B\n0.846649 0.266961 0.150103 B\n0.361892 0.746855 0.142013 B\n0.846649 0.733039 0.650103 B\n0.746855 0.361892 0.357987 B\n0.268091 0.442897 0.613331 B\n0.266961 0.846649 0.349897 B\n0.942897 0.231909 0.613331 B\n0.442897 0.268091 0.886669 B\n0.233039 0.346649 0.150103 B\n0.253145 0.361892 0.857987 B\n0.768091 0.942897 0.386669 B\n0.153351 0.733039 0.150103 B\n0.153351 0.266961 0.650103 B\n0.753145 0.861892 0.142013 B\n0.731909 0.442897 0.113331 B\n0.753145 0.138108 0.642013 B\n0.733039 0.153351 0.349897 B\n0.733039 0.846649 0.849897 B\n0.231909 0.942897 0.886669 B\n0.942897 0.768091 0.113331 B\n0.246855 0.861892 0.642013 B\n0.233039 0.653351 0.650103 B\n0.768091 0.057103 0.886669 B\n0.253145 0.638108 0.357987 B\n0.279872 0.032819 0.640831 H\n0.220128 0.467181 0.359169 H\n0.464798 0.760544 0.991217 H\n0.964798 0.739456 0.508783 H\n0.260544 0.035202 0.991217 H\n0.532819 0.779872 0.140831 H\n0.967181 0.720128 0.859169 H\n0.260544 0.964798 0.491217 H\n0.467181 0.779872 0.640831 H\n0.760544 0.535202 0.008783 H\n0.739456 0.035202 0.491217 H\n0.239456 0.464798 0.008783 H\n0.779872 0.532819 0.359169 H\n0.535202 0.760544 0.491217 H\n0.739456 0.964798 0.991217 H\n0.532819 0.220128 0.640831 H\n0.220128 0.532819 0.859169 H\n0.239456 0.535202 0.508783 H\n0.720128 0.967181 0.640831 H\n0.032819 0.279872 0.859169 H\n0.032819 0.720128 0.359169 H\n0.464798 0.239456 0.491217 H\n0.964798 0.260544 0.008783 H\n0.279872 0.967181 0.140831 H\n0.467181 0.220128 0.140831 H\n0.035202 0.739456 0.008783 H\n0.535202 0.239456 0.991217 H\n0.967181 0.279872 0.359169 H\n0.760544 0.464798 0.508783 H\n0.720128 0.032819 0.140831 H\n0.035202 0.260544 0.508783 H\n0.779872 0.467181 0.859169 H\n0.708514 0.448724 0.655986 O\n0.800735 0.255115 0.346778 O\n0.542959 0.819239 0.643328 O\n0.208514 0.051276 0.844014 O\n0.115827 0.660419 0.640411 O\n0.448724 0.708514 0.844014 O\n0.761369 0.042142 0.974603 O\n0.042959 0.680761 0.856672 O\n0.160419 0.615827 0.140411 O\n0.660419 0.115827 0.859589 O\n0.127916 0.131178 0.371161 O\n0.319239 0.957041 0.643328 O\n0.372084 0.368822 0.628839 O\n0.042142 0.238631 0.025397 O\n0.384173 0.160419 0.859589 O\n0.948724 0.208514 0.155986 O\n0.791486 0.948724 0.844014 O\n0.238631 0.957858 0.974603 O\n0.819239 0.457041 0.356672 O\n0.042959 0.319239 0.356672 O\n0.160419 0.384173 0.640411 O\n0.115827 0.339581 0.140411 O\n0.319239 0.042959 0.143328 O\n0.948724 0.791486 0.655986 O\n0.708514 0.551276 0.155986 O\n0.744885 0.800735 0.653222 O\n0.180761 0.542959 0.356672 O\n0.884173 0.339581 0.640411 O\n0.291486 0.551276 0.655986 O\n0.744885 0.199265 0.153222 O\n0.244885 0.699265 0.846778 O\n0.042142 0.761369 0.525397 O\n0.680761 0.042959 0.643328 O\n0.199265 0.255115 0.846778 O\n0.368822 0.627916 0.371161 O\n0.957041 0.319239 0.856672 O\n0.457041 0.180761 0.643328 O\n0.131178 0.127916 0.128839 O\n0.131178 0.872084 0.628839 O\n0.680761 0.957041 0.143328 O\n0.300735 0.244885 0.153222 O\n0.180761 0.457041 0.856672 O\n0.551276 0.708514 0.344014 O\n0.755115 0.699265 0.346778 O\n0.839581 0.384173 0.140411 O\n0.615827 0.839581 0.859589 O\n0.551276 0.291486 0.844014 O\n0.957858 0.238631 0.525397 O\n0.051276 0.208514 0.655986 O\n0.542959 0.180761 0.143328 O\n0.839581 0.615827 0.640411 O\n0.238631 0.042142 0.474603 O\n0.957041 0.680761 0.356672 O\n0.627916 0.631178 0.628839 O\n0.884173 0.660419 0.140411 O\n0.738631 0.457858 0.025397 O\n0.957858 0.761369 0.025397 O\n0.738631 0.542142 0.525397 O\n0.699265 0.244885 0.653222 O\n0.699265 0.755115 0.153222 O\n0.339581 0.115827 0.359589 O\n0.457858 0.261369 0.974603 O\n0.627916 0.368822 0.128839 O\n0.755115 0.300735 0.846778 O\n0.868822 0.872084 0.128839 O\n0.300735 0.755115 0.653222 O\n0.660419 0.884173 0.359589 O\n0.448724 0.291486 0.344014 O\n0.291486 0.448724 0.155986 O\n0.761369 0.957858 0.474603 O\n0.791486 0.051276 0.344014 O\n0.819239 0.542959 0.856672 O\n0.872084 0.131178 0.871161 O\n0.199265 0.744885 0.346778 O\n0.457041 0.819239 0.143328 O\n0.615827 0.160419 0.359589 O\n0.868822 0.127916 0.628839 O\n0.372084 0.631178 0.128839 O\n0.457858 0.738631 0.474603 O\n0.261369 0.457858 0.525397 O\n0.244885 0.300735 0.346778 O\n0.255115 0.199265 0.653222 O\n0.339581 0.884173 0.859589 O\n0.255115 0.800735 0.153222 O\n0.368822 0.372084 0.871161 O\n0.127916 0.868822 0.871161 O\n0.384173 0.839581 0.359589 O\n0.051276 0.791486 0.155986 O\n0.208514 0.948724 0.344014 O\n0.261369 0.542142 0.025397 O\n0.542142 0.738631 0.974603 O\n0.872084 0.868822 0.371161 O\n0.800735 0.744885 0.846778 O\n0.631178 0.627916 0.871161 O\n0.542142 0.261369 0.474603 O\n0.631178 0.372084 0.371161 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.0209510405128848,
"density_atomic": 0.08614034201172044,
"volume": 2228.9207996629043,
"volume_molar": 6.991080624198839,
"formula_full": "K16 B48 H32 O96",
"formula_reduced": "KB3(HO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -1385.32100203,
"energy_per_atom": -7.215213552239583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1319.36900203,
"band_gap": 4.8267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.056000Z",
"spacegroup": 130
},
{
"id": "mp-1202362",
"created_at": "2022-09-04T14:39:11.879608Z",
"structure_string": "Yb8 Ta50 O136\n1.0\n-3.144072 -5.445693 0.000000\n-3.144073 5.445694 0.000000\n0.000000 0.000000 -72.467442\nYb Ta O\n8 50 136\ndirect\n0.666675 0.333323 0.042853 Yb\n0.666675 0.333323 0.457147 Yb\n0.333352 0.666677 0.542853 Yb\n0.333352 0.666677 0.957147 Yb\n0.666671 0.333333 0.181153 Yb\n0.666671 0.333333 0.318847 Yb\n0.333337 0.666667 0.681153 Yb\n0.333337 0.666667 0.818847 Yb\n0.357613 1.000000 0.000000 Ta\n0.642392 0.642386 0.000001 Ta\n0.000006 0.357614 0.999999 Ta\n0.357613 1.000000 0.500000 Ta\n0.642392 0.642386 0.499999 Ta\n0.000006 0.357614 0.500001 Ta\n0.333335 0.666667 0.042617 Ta\n0.333335 0.666667 0.457383 Ta\n0.666668 0.333333 0.542617 Ta\n0.666668 0.333333 0.957383 Ta\n0.359416 0.358821 0.085356 Ta\n0.999405 0.640590 0.085356 Ta\n0.641182 0.000599 0.085356 Ta\n0.359416 0.358821 0.414644 Ta\n0.999405 0.640590 0.414644 Ta\n0.641182 0.000599 0.414644 Ta\n0.000595 0.641179 0.585356 Ta\n0.358816 0.359410 0.585356 Ta\n0.640583 0.999401 0.585356 Ta\n0.000595 0.641179 0.914644 Ta\n0.358816 0.359410 0.914644 Ta\n0.640583 0.999401 0.914644 Ta\n0.359361 0.358190 0.138551 Ta\n0.998825 0.640641 0.138550 Ta\n0.641809 0.001173 0.138551 Ta\n0.359361 0.358190 0.361449 Ta\n0.998825 0.640641 0.361450 Ta\n0.641809 0.001173 0.361449 Ta\n0.001171 0.641810 0.638551 Ta\n0.358184 0.359359 0.638550 Ta\n0.640636 0.998827 0.638551 Ta\n0.001171 0.641810 0.861449 Ta\n0.358184 0.359359 0.861450 Ta\n0.640636 0.998827 0.861449 Ta\n0.333327 0.666668 0.180949 Ta\n0.333327 0.666668 0.319051 Ta\n0.666659 0.333332 0.680949 Ta\n0.666659 0.333332 0.819051 Ta\n0.358730 0.000618 0.223481 Ta\n0.641892 0.641273 0.223479 Ta\n0.999382 0.358109 0.223480 Ta\n0.358730 0.000618 0.276519 Ta\n0.641892 0.641273 0.276521 Ta\n0.999382 0.358109 0.276520 Ta\n0.358111 0.999382 0.723481 Ta\n0.000619 0.358727 0.723479 Ta\n0.641273 0.641891 0.723480 Ta\n0.358111 0.999382 0.776519 Ta\n0.000619 0.358727 0.776521 Ta\n0.641273 0.641891 0.776520 Ta\n0.243897 0.243890 0.000000 O\n0.000007 0.756110 1.000000 O\n0.756136 1.000000 0.000000 O\n0.243897 0.243890 0.500000 O\n0.000007 0.756110 0.500000 O\n0.756136 1.000000 0.500000 O\n0.666675 0.333332 0.005586 O\n0.666675 0.333332 0.494414 O\n0.333343 0.666668 0.505586 O\n0.333343 0.666668 0.994414 O\n0.051392 0.435804 0.026633 O\n0.384409 0.948608 0.026634 O\n0.564199 0.615587 0.026634 O\n0.051392 0.435804 0.473367 O\n0.384409 0.948608 0.473366 O\n0.564199 0.615587 0.473367 O\n0.615588 0.564196 0.526633 O\n0.435802 0.051392 0.526634 O\n0.948612 0.384413 0.526633 O\n0.615588 0.564196 0.973367 O\n0.435802 0.051392 0.973366 O\n0.948612 0.384413 0.973367 O\n0.380116 0.433249 0.058565 O\n0.053135 0.619887 0.058565 O\n0.566749 0.946861 0.058565 O\n0.380116 0.433249 0.441435 O\n0.053135 0.619887 0.441435 O\n0.566749 0.946861 0.441435 O\n0.946867 0.566751 0.558565 O\n0.433248 0.380113 0.558565 O\n0.619888 0.053139 0.558565 O\n0.946867 0.566751 0.941435 O\n0.433248 0.380113 0.941435 O\n0.619888 0.053139 0.941435 O\n0.666668 0.333333 0.079484 O\n0.666668 0.333333 0.420516 O\n0.333335 0.666667 0.579484 O\n0.333335 0.666667 0.920516 O\n0.999246 0.245139 0.085112 O\n0.245899 0.000753 0.085112 O\n0.754850 0.754098 0.085112 O\n0.999246 0.245139 0.414888 O\n0.245899 0.000753 0.414888 O\n0.754850 0.754098 0.414888 O\n0.754107 0.754861 0.585112 O\n0.245147 0.999247 0.585112 O\n0.000753 0.245902 0.585112 O\n0.754107 0.754861 0.914888 O\n0.245147 0.999247 0.914888 O\n0.000753 0.245902 0.914888 O\n0.333332 0.666666 0.089735 O\n0.333332 0.666666 0.410265 O\n0.666666 0.333334 0.589735 O\n0.666666 0.333334 0.910265 O\n0.416797 0.377666 0.111959 O\n0.960857 0.583201 0.111959 O\n0.622339 0.039137 0.111959 O\n0.416797 0.377666 0.388041 O\n0.960857 0.583201 0.388041 O\n0.622339 0.039137 0.388041 O\n0.039131 0.622334 0.611959 O\n0.377656 0.416799 0.611959 O\n0.583202 0.960863 0.611959 O\n0.039131 0.622334 0.888041 O\n0.377656 0.416799 0.888041 O\n0.583202 0.960863 0.888041 O\n0.333331 0.666664 0.134684 O\n0.333331 0.666664 0.365316 O\n0.666667 0.333336 0.634684 O\n0.666667 0.333336 0.865316 O\n0.245738 0.000743 0.138713 O\n0.755005 0.754263 0.138713 O\n0.999255 0.244987 0.138713 O\n0.245738 0.000743 0.361287 O\n0.755005 0.754263 0.361287 O\n0.999255 0.244987 0.361287 O\n0.244995 0.999257 0.638713 O\n0.000742 0.245737 0.638713 O\n0.754269 0.755013 0.638713 O\n0.244995 0.999257 0.861287 O\n0.000742 0.245737 0.861287 O\n0.754269 0.755013 0.861287 O\n0.666666 0.333333 0.144459 O\n0.666666 0.333333 0.355541 O\n0.333333 0.666667 0.644459 O\n0.333333 0.666667 0.855541 O\n0.378198 0.429625 0.165359 O\n0.051424 0.621805 0.165359 O\n0.570380 0.948581 0.165359 O\n0.378198 0.429625 0.334641 O\n0.051424 0.621805 0.334641 O\n0.570380 0.948581 0.334641 O\n0.948573 0.570375 0.665359 O\n0.429619 0.378195 0.665359 O\n0.621799 0.051419 0.665359 O\n0.948573 0.570375 0.834641 O\n0.429619 0.378195 0.834641 O\n0.621799 0.051419 0.834641 O\n0.052547 0.431449 0.196757 O\n0.378891 0.947441 0.196757 O\n0.568564 0.621098 0.196755 O\n0.052547 0.431449 0.303243 O\n0.378891 0.947441 0.303243 O\n0.568564 0.621098 0.303245 O\n0.621098 0.568551 0.696757 O\n0.431450 0.052559 0.696757 O\n0.947466 0.378902 0.696755 O\n0.621098 0.568551 0.803243 O\n0.431450 0.052559 0.803243 O\n0.947466 0.378902 0.803245 O\n0.666671 0.333335 0.217764 O\n0.666671 0.333335 0.282236 O\n0.333336 0.666665 0.717764 O\n0.333336 0.666665 0.782236 O\n0.245268 0.244403 0.223309 O\n0.999139 0.754739 0.223311 O\n0.755603 0.000866 0.223309 O\n0.245268 0.244403 0.276691 O\n0.999139 0.754739 0.276689 O\n0.755603 0.000866 0.276691 O\n0.000865 0.755597 0.723309 O\n0.244401 0.245261 0.723311 O\n0.754737 0.999134 0.723309 O\n0.000865 0.755597 0.776691 O\n0.244401 0.245261 0.776689 O\n0.754737 0.999134 0.776691 O\n0.333341 0.666669 0.227645 O\n0.333341 0.666669 0.272355 O\n0.666672 0.333331 0.727645 O\n0.666672 0.333331 0.772355 O\n0.417516 0.037823 0.250000 O\n0.620302 0.582511 0.250000 O\n0.962183 0.379700 0.250000 O\n0.379693 0.962177 0.750000 O\n0.037790 0.417489 0.750000 O\n0.582483 0.620300 0.750000 O\n",
"nsites": 194,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.436532066119218,
"density_atomic": 0.07817773008134594,
"volume": 2481.5251069343917,
"volume_molar": 7.703140975996371,
"formula_full": "Yb8 Ta50 O136",
"formula_reduced": "Yb4Ta25O68",
"formula_anonymous": "A4B25C68",
"energy": -1927.3848477,
"energy_per_atom": -9.934973441752577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1833.9528477,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8573358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.376000Z",
"spacegroup": 190
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
},
{
"id": "mp-686044",
"created_at": "2022-09-04T14:39:46.927320Z",
"structure_string": "Bi36 Rh36 O123\n1.0\n6.350107 0.000012 3.666299\n2.116714 5.986934 3.666299\n0.073985 0.052315 65.865232\nBi Rh O\n36 36 123\ndirect\n0.988819 0.500858 0.056607 Bi\n0.500171 0.500171 0.999942 Bi\n0.500857 0.500857 0.056607 Bi\n0.003931 0.502173 0.165747 Bi\n0.500858 0.988819 0.056607 Bi\n0.508189 0.508189 0.108380 Bi\n0.502180 0.502180 0.165747 Bi\n0.000320 0.500239 0.277687 Bi\n0.502173 0.003931 0.165747 Bi\n0.500998 0.500998 0.221889 Bi\n0.500232 0.500232 0.277685 Bi\n0.500239 0.000320 0.277687 Bi\n0.500188 0.500188 0.333271 Bi\n0.500124 0.500124 0.388851 Bi\n0.500124 0.000095 0.388851 Bi\n0.500056 0.500056 0.444425 Bi\n0.000095 0.500124 0.388851 Bi\n0.499859 0.499859 0.500035 Bi\n0.499857 -0.000008 0.500035 Bi\n0.499873 0.499873 0.555599 Bi\n-0.000008 0.499857 0.500035 Bi\n0.499806 0.499806 0.611189 Bi\n0.995899 0.497798 0.723168 Bi\n0.499802 0.999688 0.611190 Bi\n0.497798 0.995899 0.723168 Bi\n0.499036 0.499036 0.666988 Bi\n0.999688 0.499802 0.611190 Bi\n0.497803 0.497803 0.723168 Bi\n0.008601 0.496974 0.833050 Bi\n0.491355 0.491355 0.780660 Bi\n0.496975 0.496975 0.833049 Bi\n0.012184 0.499035 0.943305 Bi\n0.497101 0.497101 0.889858 Bi\n0.496974 0.008601 0.833050 Bi\n0.499043 0.499043 0.943303 Bi\n0.499035 0.012184 0.943305 Bi\n-0.000064 -0.000064 0.000085 Rh\n-0.000067 0.499376 0.000085 Rh\n0.499376 -0.000067 0.000085 Rh\n0.000702 0.000702 0.055320 Rh\n0.000298 0.498270 0.111236 Rh\n0.498270 0.000298 0.111236 Rh\n0.000037 0.500292 0.333292 Rh\n0.500292 0.000037 0.333292 Rh\n0.000292 0.000292 0.111237 Rh\n0.499517 0.000324 0.222203 Rh\n0.000324 0.499517 0.222203 Rh\n0.999771 0.999771 0.166745 Rh\n0.000147 0.500144 0.444397 Rh\n0.000042 0.000042 0.333290 Rh\n0.000332 0.000332 0.222202 Rh\n0.000200 0.000200 0.277710 Rh\n0.500144 0.000147 0.444397 Rh\n0.000292 0.000292 0.388794 Rh\n0.000114 0.000114 0.722185 Rh\n0.500511 0.999542 0.666712 Rh\n0.000141 0.000141 0.444397 Rh\n0.499842 0.999733 0.555631 Rh\n0.999733 0.499842 0.555631 Rh\n0.000072 0.000072 0.499976 Rh\n0.999545 0.999545 0.666712 Rh\n0.999735 0.999735 0.555631 Rh\n0.999542 0.500511 0.666712 Rh\n0.999699 0.999699 0.611210 Rh\n0.502294 0.999185 0.777704 Rh\n0.999185 0.502294 0.777704 Rh\n0.999182 0.999182 0.777705 Rh\n0.504514 0.999204 0.888564 Rh\n0.998633 0.998633 0.944899 Rh\n0.999204 0.504514 0.888564 Rh\n0.998930 0.998930 0.833689 Rh\n0.999207 0.999207 0.888565 Rh\n0.082693 0.661701 0.010434 O\n0.087622 0.087622 0.073748 O\n0.661701 0.082693 0.010434 O\n0.364738 0.364738 0.045087 O\n0.087625 0.661030 0.073747 O\n0.331288 0.331288 0.102394 O\n0.087720 0.665967 0.120038 O\n0.330007 0.918194 0.037067 O\n0.083431 0.083431 0.185161 O\n0.661702 0.661702 0.010434 O\n0.661030 0.087625 0.073747 O\n0.665967 0.087720 0.120038 O\n0.389083 0.389083 0.148084 O\n0.918194 0.330007 0.037067 O\n0.331287 0.915866 0.102394 O\n0.083435 0.666693 0.185161 O\n0.332123 0.332123 0.213083 O\n0.083127 0.667849 0.231242 O\n0.334289 0.915789 0.148237 O\n0.082856 0.082856 0.296329 O\n0.666693 0.083435 0.185161 O\n0.915866 0.331287 0.102394 O\n0.665967 0.665967 0.120039 O\n0.918196 0.918196 0.037067 O\n0.667849 0.083127 0.231242 O\n0.332124 0.918003 0.213083 O\n0.915789 0.334289 0.148237 O\n0.628142 0.628142 0.179508 O\n0.375875 0.375875 0.263598 O\n0.082857 0.667324 0.296329 O\n0.332432 0.332432 0.324144 O\n0.082968 0.082968 0.407416 O\n0.333269 0.917570 0.259066 O\n0.082608 0.668071 0.342360 O\n0.667324 0.082857 0.296329 O\n0.918003 0.332124 0.213083 O\n0.915794 0.915794 0.148236 O\n0.667844 0.667844 0.231243 O\n0.668071 0.082608 0.342360 O\n0.917570 0.333269 0.259066 O\n0.332429 0.917835 0.324144 O\n0.082973 0.667323 0.407415 O\n0.625234 0.625234 0.291589 O\n0.375292 0.375292 0.374902 O\n0.332608 0.332608 0.435222 O\n0.082635 0.082635 0.518604 O\n0.082686 0.667818 0.453522 O\n0.333192 0.917720 0.370151 O\n0.667323 0.082973 0.407415 O\n0.917835 0.332429 0.324144 O\n0.917571 0.917571 0.259066 O\n0.668072 0.668072 0.342361 O\n0.667818 0.082686 0.453522 O\n0.625256 0.625256 0.402692 O\n0.082634 0.667298 0.518603 O\n0.917720 0.333192 0.370151 O\n0.375078 0.375078 0.486084 O\n0.332598 0.917794 0.435222 O\n0.082331 0.082331 0.629805 O\n0.082530 0.667301 0.564764 O\n0.332345 0.332345 0.546460 O\n0.332803 0.917436 0.481370 O\n0.667298 0.082634 0.518603 O\n0.917794 0.332598 0.435222 O\n0.667807 0.667807 0.453522 O\n0.917725 0.917725 0.370151 O\n0.667301 0.082530 0.564764 O\n0.917436 0.332803 0.481370 O\n0.624917 0.624917 0.513917 O\n0.374722 0.374722 0.597315 O\n0.082336 0.667097 0.629804 O\n0.332336 0.917168 0.546460 O\n0.332095 0.332095 0.657630 O\n0.332249 0.917071 0.592623 O\n0.081922 0.668093 0.675767 O\n0.083960 0.083960 0.740758 O\n0.667097 0.082336 0.629804 O\n0.917168 0.332336 0.546460 O\n0.917435 0.917435 0.481369 O\n0.667294 0.667294 0.564764 O\n0.668093 0.081922 0.675767 O\n0.917071 0.332249 0.592623 O\n0.371949 0.371949 0.709350 O\n0.332095 0.917133 0.657631 O\n0.624207 0.624207 0.625265 O\n0.083963 0.665258 0.740757 O\n0.083104 0.668606 0.786632 O\n0.333744 0.333744 0.768952 O\n0.082444 0.082444 0.851848 O\n0.333386 0.916651 0.703701 O\n0.917133 0.332095 0.657631 O\n0.665258 0.083963 0.740757 O\n0.917075 0.917075 0.592622 O\n0.668086 0.668086 0.675767 O\n0.668606 0.083104 0.786632 O\n0.916651 0.333386 0.703701 O\n0.610825 0.610825 0.740836 O\n0.082445 0.668478 0.851848 O\n0.333737 0.911946 0.768952 O\n0.339516 0.339516 0.878883 O\n0.082793 0.668425 0.897818 O\n0.080992 0.080992 0.963186 O\n0.340037 0.910767 0.815381 O\n0.668478 0.082445 0.851848 O\n0.668604 0.668604 0.786632 O\n0.911946 0.333737 0.768952 O\n0.916653 0.916653 0.703701 O\n0.668425 0.082793 0.897818 O\n0.625514 0.625514 0.847050 O\n0.910767 0.340037 0.815381 O\n0.339515 0.911017 0.878883 O\n0.080989 0.669344 0.963187 O\n0.337016 0.337016 0.989893 O\n0.338332 0.912249 0.926352 O\n0.669344 0.080989 0.963187 O\n0.911017 0.339515 0.878883 O\n0.910770 0.910770 0.815380 O\n0.668423 0.668423 0.897819 O\n0.912249 0.338332 0.926352 O\n0.634322 0.634322 0.955227 O\n0.337016 0.916926 0.989893 O\n0.916926 0.337016 0.989893 O\n0.912249 0.912249 0.926352 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Rh",
"O"
],
"chemical_system": "Bi-O-Rh",
"density": 8.759244973193471,
"density_atomic": 0.07794995157506866,
"volume": 2501.605146120044,
"volume_molar": 7.725650418397576,
"formula_full": "Bi36 Rh36 O123",
"formula_reduced": "Bi12Rh12O41",
"formula_anonymous": "A12B12C41",
"energy": -1294.72994972,
"energy_per_atom": -6.639640767794871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1210.22894972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1480291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.110000Z",
"spacegroup": 156
},
{
"id": "mp-685339",
"created_at": "2022-09-04T14:43:50.056167Z",
"structure_string": "Bi36 Ir36 O123\n1.0\n6.371111 -0.000015 3.678436\n2.123689 6.006745 3.678436\n0.020220 0.014298 66.176819\nBi Ir O\n36 36 123\ndirect\n0.503112 0.986689 0.056345 Bi\n0.503104 0.503104 0.056344 Bi\n0.508167 0.508167 0.108389 Bi\n0.986689 0.503112 0.056345 Bi\n0.501485 0.501485 0.165976 Bi\n0.499937 0.000151 0.277775 Bi\n0.500542 0.500542 0.222042 Bi\n0.501488 0.003263 0.165974 Bi\n0.499934 0.499934 0.277776 Bi\n0.003263 0.501488 0.165974 Bi\n0.500025 0.500025 0.333324 Bi\n0.500009 0.500009 0.388883 Bi\n0.000040 0.500038 0.499987 Bi\n0.000151 0.499937 0.277775 Bi\n0.500002 0.500002 0.444443 Bi\n0.500012 0.999998 0.388883 Bi\n0.999998 0.500012 0.388883 Bi\n0.500038 0.500038 0.499987 Bi\n0.500114 0.500114 0.555518 Bi\n0.500038 0.000040 0.499987 Bi\n0.500022 0.500022 0.611118 Bi\n0.499445 0.499445 0.666854 Bi\n0.500017 -0.000067 0.611117 Bi\n0.498541 0.498541 0.722931 Bi\n-0.000067 0.500017 0.611117 Bi\n0.491153 0.491153 0.780724 Bi\n0.498536 0.996575 0.722929 Bi\n0.996575 0.498536 0.722929 Bi\n0.495376 0.495376 0.833037 Bi\n0.497164 0.014764 0.943433 Bi\n0.496095 0.496095 0.890193 Bi\n0.495358 0.011942 0.833035 Bi\n0.011942 0.495358 0.833035 Bi\n0.497172 0.497172 0.943432 Bi\n0.500285 0.500285 0.999905 Bi\n0.014764 0.497164 0.943433 Bi\n0.000135 0.000135 0.000021 Ir\n0.499548 0.000134 0.000020 Ir\n0.000134 0.499548 0.000020 Ir\n0.000148 0.000148 0.055505 Ir\n0.499968 0.999589 0.111204 Ir\n0.999589 0.499968 0.111204 Ir\n0.499610 0.000265 0.222206 Ir\n0.999590 0.999590 0.111204 Ir\n0.000265 0.499610 0.222206 Ir\n0.000000 0.000000 0.277776 Ir\n0.999784 0.999784 0.166736 Ir\n0.500053 0.000154 0.333294 Ir\n0.000263 0.000263 0.222206 Ir\n0.000154 0.500053 0.333294 Ir\n0.000031 0.000031 0.499990 Ir\n0.500029 -0.000056 0.444454 Ir\n0.000153 0.000153 0.333294 Ir\n-0.000056 0.500029 0.444454 Ir\n0.000056 0.000056 0.388872 Ir\n0.500120 0.000315 0.555471 Ir\n-0.000059 -0.000059 0.444454 Ir\n0.000315 0.500120 0.555471 Ir\n0.000147 0.000147 0.722173 Ir\n0.000318 0.000318 0.555471 Ir\n0.500347 0.999963 0.666635 Ir\n0.000151 0.000151 0.611059 Ir\n0.999963 0.500347 0.666635 Ir\n0.999963 0.999963 0.666635 Ir\n0.499848 -0.000233 0.777847 Ir\n-0.000233 0.499848 0.777847 Ir\n0.500773 0.999828 0.888841 Ir\n-0.000231 -0.000231 0.777847 Ir\n0.999828 0.500773 0.888841 Ir\n0.999923 0.999923 0.833361 Ir\n0.999666 0.999666 0.944557 Ir\n0.999830 0.999830 0.888842 Ir\n0.084271 0.084271 0.074002 O\n0.081464 0.665633 0.009698 O\n0.367419 0.367419 0.044193 O\n0.084273 0.665444 0.074002 O\n0.665633 0.081464 0.009698 O\n0.330998 0.330998 0.102206 O\n0.081804 0.081804 0.185367 O\n0.084653 0.667546 0.120028 O\n0.330031 0.919268 0.036824 O\n0.665444 0.084273 0.074002 O\n0.665623 0.665623 0.009699 O\n0.081806 0.668102 0.185366 O\n0.330999 0.918137 0.102206 O\n0.667546 0.084653 0.120028 O\n0.919268 0.330031 0.036824 O\n0.387253 0.387253 0.148695 O\n0.081647 0.081647 0.296498 O\n0.331079 0.331079 0.213237 O\n0.081513 0.668484 0.231281 O\n0.332986 0.917331 0.148038 O\n0.668102 0.081806 0.185366 O\n0.918137 0.330999 0.102206 O\n0.667548 0.667548 0.120028 O\n0.919273 0.919273 0.036823 O\n0.081647 0.668213 0.296498 O\n0.626904 0.626904 0.179920 O\n0.331076 0.918714 0.213238 O\n0.668484 0.081513 0.231281 O\n0.375577 0.375577 0.263697 O\n0.917331 0.332986 0.148038 O\n0.081849 0.081849 0.407575 O\n0.081442 0.668443 0.342407 O\n0.331499 0.331499 0.324273 O\n0.331856 0.918246 0.259072 O\n0.668213 0.081647 0.296498 O\n0.918714 0.331076 0.213238 O\n0.668481 0.668481 0.231281 O\n0.917335 0.917335 0.148038 O\n0.375255 0.375255 0.374914 O\n0.624688 0.624688 0.291772 O\n0.331497 0.918527 0.324273 O\n0.918246 0.331856 0.259072 O\n0.668443 0.081442 0.342407 O\n0.081853 0.668134 0.407575 O\n0.331676 0.331676 0.435357 O\n0.081677 0.081677 0.518721 O\n0.081563 0.668358 0.453526 O\n0.331867 0.918229 0.370184 O\n0.668134 0.081853 0.407575 O\n0.668444 0.668444 0.342407 O\n0.918527 0.331497 0.324273 O\n0.918249 0.918249 0.259071 O\n0.668358 0.081563 0.453526 O\n0.624803 0.624803 0.402844 O\n0.375278 0.375278 0.486017 O\n0.918229 0.331867 0.370184 O\n0.081683 0.668153 0.518720 O\n0.331676 0.918436 0.435358 O\n0.331793 0.918225 0.481306 O\n0.081847 0.081847 0.629826 O\n0.331568 0.331568 0.546487 O\n0.081557 0.668380 0.564632 O\n0.668153 0.081683 0.518720 O\n0.918436 0.331676 0.435358 O\n0.668357 0.668357 0.453525 O\n0.918233 0.918233 0.370185 O\n0.331559 0.918474 0.546487 O\n0.668380 0.081557 0.564632 O\n0.918225 0.331793 0.481306 O\n0.375285 0.375285 0.597127 O\n0.624752 0.624752 0.513972 O\n0.081852 0.667875 0.629826 O\n0.331863 0.918166 0.592421 O\n0.331663 0.331663 0.657598 O\n0.082943 0.082943 0.740820 O\n0.081579 0.668627 0.675688 O\n0.918228 0.918228 0.481306 O\n0.667875 0.081852 0.629826 O\n0.918474 0.331559 0.546487 O\n0.668371 0.668371 0.564633 O\n0.668627 0.081579 0.675688 O\n0.918166 0.331863 0.592421 O\n0.624409 0.624409 0.625197 O\n0.373105 0.373105 0.708965 O\n0.082946 0.666731 0.740820 O\n0.331665 0.918293 0.657599 O\n0.332758 0.332758 0.768819 O\n0.081445 0.081445 0.852028 O\n0.332155 0.917918 0.703557 O\n0.082054 0.669042 0.786651 O\n0.918172 0.918172 0.592420 O\n0.666731 0.082946 0.740820 O\n0.918293 0.331665 0.657599 O\n0.668624 0.668624 0.675687 O\n0.669042 0.082054 0.786651 O\n0.917918 0.332155 0.703557 O\n0.332758 0.915111 0.768819 O\n0.081444 0.668856 0.852029 O\n0.612825 0.612825 0.740169 O\n0.334619 0.334619 0.879467 O\n0.080743 0.080743 0.963221 O\n0.334793 0.915623 0.814884 O\n0.081289 0.668567 0.897954 O\n0.668856 0.081444 0.852029 O\n0.915111 0.332758 0.768819 O\n0.917920 0.917920 0.703557 O\n0.669040 0.669040 0.786651 O\n0.668567 0.081289 0.897954 O\n0.915623 0.334793 0.814884 O\n0.624943 0.624943 0.847241 O\n0.334623 0.915555 0.879468 O\n0.080746 0.669540 0.963220 O\n0.333994 0.333994 0.990374 O\n0.334364 0.915749 0.926015 O\n0.915555 0.334623 0.879468 O\n0.669540 0.080746 0.963220 O\n0.668569 0.668569 0.897953 O\n0.915624 0.915624 0.814884 O\n0.632244 0.632244 0.955919 O\n0.915749 0.334364 0.926015 O\n0.333983 0.918648 0.990375 O\n0.918648 0.333983 0.990375 O\n0.915751 0.915751 0.926015 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"O"
],
"chemical_system": "Bi-Ir-O",
"density": 10.763148356218336,
"density_atomic": 0.07701741398429877,
"volume": 2531.8949301485745,
"volume_molar": 7.819193671223119,
"formula_full": "Bi36 Ir36 O123",
"formula_reduced": "Bi12Ir12O41",
"formula_anonymous": "A12B12C41",
"energy": -1347.38475533,
"energy_per_atom": -6.909665411948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1262.88375533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1334987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.453000Z",
"spacegroup": 156
},
{
"id": "mp-600211",
"created_at": "2022-09-04T14:48:30.081068Z",
"structure_string": "Mo8 H104 C32 N8 O20 F24\n1.0\n11.005946 0.000000 0.000000\n0.000000 12.140280 0.000000\n0.000000 0.000000 14.092098\nMo H C N O F\n8 104 32 8 20 24\ndirect\n0.453995 0.253764 0.782867 Mo\n0.046005 0.753764 0.782867 Mo\n0.073799 0.245463 0.718241 Mo\n0.573799 0.245463 0.281759 Mo\n0.926201 0.745463 0.281759 Mo\n0.953995 0.253764 0.217133 Mo\n0.426201 0.745463 0.718241 Mo\n0.546005 0.753764 0.217133 Mo\n0.911486 0.116968 0.526636 H\n0.144253 0.049566 0.340076 H\n0.626136 0.485359 0.261474 H\n0.278894 0.370799 0.146716 H\n0.379643 0.120364 0.069243 H\n0.386399 0.515597 0.936349 H\n0.785406 0.388283 0.444746 H\n0.627900 0.476276 0.064164 H\n0.891983 0.621142 0.973865 H\n0.237728 0.615589 0.157634 H\n0.625111 0.368944 0.555867 H\n0.395568 0.475691 0.149614 H\n0.897293 0.009822 0.438368 H\n0.113601 0.015597 0.936349 H\n0.614230 0.382621 0.964702 H\n0.221106 0.870799 0.146716 H\n0.372100 0.976276 0.935836 H\n0.097710 0.472520 0.355430 H\n0.608249 0.875503 0.944882 H\n0.730868 0.386043 0.651759 H\n0.266170 0.865049 0.950542 H\n0.895568 0.475691 0.850386 H\n0.898178 0.414606 0.534238 H\n0.877148 0.010338 0.845713 H\n0.391751 0.375503 0.055118 H\n0.351734 0.648461 0.434856 H\n0.727448 0.120357 0.061260 H\n0.127176 0.012436 0.560711 H\n0.203190 0.626425 0.563560 H\n0.122852 0.510338 0.154287 H\n0.851734 0.648461 0.565144 H\n0.269132 0.886043 0.348241 H\n0.766170 0.865049 0.049458 H\n0.622852 0.510338 0.845713 H\n0.233830 0.365049 0.950542 H\n0.402290 0.972520 0.355430 H\n0.126136 0.485359 0.738526 H\n0.613601 0.015597 0.063651 H\n0.714594 0.888283 0.444746 H\n0.108249 0.875503 0.055118 H\n0.588514 0.616968 0.526636 H\n0.648266 0.148461 0.565144 H\n0.873864 0.985359 0.261474 H\n0.373864 0.985359 0.738526 H\n0.620357 0.620364 0.930757 H\n0.597710 0.472520 0.644570 H\n0.737728 0.615589 0.842366 H\n0.885770 0.882621 0.964702 H\n0.902290 0.972520 0.644570 H\n0.377148 0.010338 0.154287 H\n0.355747 0.549566 0.340076 H\n0.252950 0.418118 0.754545 H\n0.285406 0.388283 0.555254 H\n0.385770 0.882621 0.035298 H\n0.120357 0.620364 0.069243 H\n0.102707 0.509822 0.561632 H\n0.747050 0.918118 0.245455 H\n0.127900 0.476276 0.935836 H\n0.230868 0.386043 0.348241 H\n0.104432 0.975691 0.149614 H\n0.148266 0.148461 0.434856 H\n0.627176 0.012436 0.439289 H\n0.273550 0.139756 0.353795 H\n0.601822 0.914606 0.534238 H\n0.773550 0.139756 0.646205 H\n0.101822 0.914606 0.465762 H\n0.125111 0.368944 0.444133 H\n0.272552 0.620357 0.938740 H\n0.398178 0.414606 0.465762 H\n0.088514 0.616968 0.473364 H\n0.604432 0.975691 0.850386 H\n0.226450 0.639756 0.353795 H\n0.726450 0.639756 0.646205 H\n0.874889 0.868944 0.555867 H\n0.397293 0.009822 0.561632 H\n0.855747 0.549566 0.659924 H\n0.602707 0.509822 0.438368 H\n0.108017 0.121142 0.026135 H\n0.703190 0.626425 0.436440 H\n0.374889 0.868944 0.444133 H\n0.752950 0.418118 0.245455 H\n0.733830 0.365049 0.049458 H\n0.772552 0.620357 0.061260 H\n0.872100 0.976276 0.064164 H\n0.762272 0.115589 0.842366 H\n0.247050 0.918118 0.754545 H\n0.796810 0.126425 0.436440 H\n0.296810 0.126425 0.563560 H\n0.886399 0.515597 0.063651 H\n0.644253 0.049566 0.659924 H\n0.372824 0.512436 0.560711 H\n0.608017 0.121142 0.973865 H\n0.227448 0.120357 0.938740 H\n0.411486 0.116968 0.473364 H\n0.214594 0.888283 0.555254 H\n0.891751 0.375503 0.944882 H\n0.721106 0.870799 0.853284 H\n0.262272 0.115589 0.157634 H\n0.872824 0.512436 0.439289 H\n0.114230 0.382621 0.035298 H\n0.879643 0.120364 0.930757 H\n0.769132 0.886043 0.651759 H\n0.391983 0.621142 0.026135 H\n0.778894 0.370799 0.853284 H\n0.167460 0.428272 0.395860 C\n0.832531 0.569471 0.017510 C\n0.151147 0.570380 0.518394 C\n0.667469 0.069471 0.017510 C\n0.830891 0.451881 0.486737 C\n0.162713 0.924830 0.104327 C\n0.297397 0.592982 0.390695 C\n0.178740 0.566288 0.111557 C\n0.167469 0.069471 0.982490 C\n0.169109 0.951881 0.513263 C\n0.332540 0.928272 0.395860 C\n0.323350 0.925227 0.987219 C\n0.702603 0.092982 0.609305 C\n0.832540 0.928272 0.604140 C\n0.678740 0.566288 0.888443 C\n0.651147 0.570380 0.481606 C\n0.848853 0.070380 0.481606 C\n0.321260 0.066288 0.111557 C\n0.332531 0.569471 0.982490 C\n0.823350 0.925227 0.012781 C\n0.662713 0.924830 0.895673 C\n0.669109 0.951881 0.486737 C\n0.330891 0.451881 0.513263 C\n0.202603 0.092982 0.390695 C\n0.348853 0.070380 0.518394 C\n0.337287 0.424830 0.104327 C\n0.676650 0.425227 0.012781 C\n0.176650 0.425227 0.987219 C\n0.797397 0.592982 0.609305 C\n0.837287 0.424830 0.895673 C\n0.667460 0.428272 0.604140 C\n0.821260 0.066288 0.888443 C\n0.743483 0.998017 0.953621 N\n0.256517 0.498017 0.046379 N\n0.737174 0.510264 0.545763 N\n0.243483 0.998017 0.046379 N\n0.262826 0.010264 0.454237 N\n0.762826 0.010264 0.545763 N\n0.237174 0.510264 0.454237 N\n0.756517 0.498017 0.953621 N\n0.971145 0.609493 0.291788 O\n0.391759 0.769226 0.197495 O\n0.442392 0.318592 0.307132 O\n0.557608 0.818592 0.692868 O\n0.102481 0.887623 0.797335 O\n0.830005 0.914682 0.273139 O\n0.528855 0.109493 0.291788 O\n0.108241 0.269226 0.197495 O\n0.471145 0.609493 0.708212 O\n0.608241 0.269226 0.802505 O\n0.057608 0.818592 0.307132 O\n0.330005 0.914682 0.726861 O\n0.897519 0.387623 0.202665 O\n0.602481 0.887623 0.202665 O\n0.942392 0.318592 0.692868 O\n0.891759 0.769226 0.802505 O\n0.669995 0.414682 0.273139 O\n0.397519 0.387623 0.797335 O\n0.169995 0.414682 0.726861 O\n0.028855 0.109493 0.708212 O\n0.142948 0.254171 0.590341 F\n0.242177 0.708417 0.753908 F\n0.062028 0.257199 0.855581 F\n0.038335 0.586062 0.762376 F\n0.089860 0.707858 0.911660 F\n0.757823 0.208417 0.246092 F\n0.857052 0.754171 0.409659 F\n0.461665 0.086062 0.762376 F\n0.742177 0.708417 0.246092 F\n0.457148 0.255744 0.645530 F\n0.589860 0.707858 0.088340 F\n0.910140 0.207858 0.088340 F\n0.437972 0.757199 0.855581 F\n0.257823 0.208417 0.753908 F\n0.357052 0.754171 0.590341 F\n0.642948 0.254171 0.409659 F\n0.961665 0.086062 0.237624 F\n0.957148 0.255744 0.354470 F\n0.410140 0.207858 0.911660 F\n0.542852 0.755744 0.354470 F\n0.562028 0.257199 0.144419 F\n0.937972 0.757199 0.144419 F\n0.538335 0.586062 0.237624 F\n0.042852 0.755744 0.645530 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mo-N-O",
"density": 1.8913947515491305,
"density_atomic": 0.10409367361987978,
"volume": 1882.9194242460471,
"volume_molar": 5.7853090880346185,
"formula_full": "Mo8 H104 C32 N8 O20 F24",
"formula_reduced": "Mo2H26C8N2O5F6",
"formula_anonymous": "A2B2C5D6E8F26",
"energy": -1111.35157296,
"energy_per_atom": -5.670161086530613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.01957296,
"band_gap": 3.8239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.549000Z",
"spacegroup": 29
},
{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 Ru\n0.150373 0.230458 0.098538 Ru\n0.477688 0.180296 0.580599 C\n0.728657 0.169275 0.864570 C\n0.004964 0.100124 0.007422 C\n0.596119 0.693793 0.318048 C\n0.277747 0.116296 0.272261 C\n0.400785 0.498794 0.904187 C\n0.859312 0.581532 0.742742 C\n0.504423 0.207694 0.904544 C\n0.271343 0.669275 0.635430 C\n0.749153 0.679568 0.851295 C\n0.558991 0.031799 0.245346 C\n0.700267 0.230312 0.981884 C\n0.943249 0.134774 0.680469 C\n0.900785 0.001206 0.095813 C\n0.941009 0.968201 0.745346 C\n0.126344 0.103672 0.554453 C\n0.099215 0.501206 0.404187 C\n0.056751 0.634774 0.819531 C\n0.249153 0.820432 0.148705 C\n0.125367 0.665534 0.318139 C\n0.004423 0.292306 0.095456 C\n0.995036 0.600124 0.492578 C\n0.977688 0.319704 0.419401 C\n0.819280 0.271534 0.517418 C\n0.403881 0.193793 0.181952 C\n0.563998 0.236550 0.767145 C\n0.979747 0.965287 0.616948 C\n0.058991 0.468201 0.754654 C\n0.625367 0.834466 0.681861 C\n0.874633 0.165534 0.181861 C\n0.750847 0.320432 0.351295 C\n0.359312 0.918468 0.257258 C\n0.228657 0.330725 0.135430 C\n0.903881 0.306207 0.818048 C\n0.987155 0.093962 0.280705 C\n0.873656 0.603672 0.945547 C\n0.487155 0.406038 0.719295 C\n0.250847 0.179568 0.648705 C\n0.599215 0.998794 0.595813 C\n0.626344 0.396328 0.445547 C\n0.504964 0.399876 0.992578 C\n0.373656 0.896328 0.054453 C\n0.200267 0.269688 0.018116 C\n0.022312 0.819704 0.080599 C\n0.777747 0.383704 0.727739 C\n0.222253 0.883704 0.772261 C\n0.180720 0.771534 0.982582 C\n0.680720 0.728466 0.017418 C\n0.520253 0.034713 0.116948 C\n0.063998 0.263450 0.232855 C\n0.198217 0.967471 0.960535 C\n0.481435 0.618573 0.039610 C\n0.140688 0.081532 0.757258 C\n0.495036 0.899876 0.507422 C\n0.012845 0.593962 0.219295 C\n0.995577 0.792306 0.404544 C\n0.512845 0.906038 0.780705 C\n0.301783 0.032529 0.460535 C\n0.522312 0.680296 0.919401 C\n0.981435 0.881427 0.960390 C\n0.374633 0.334466 0.818139 C\n0.319280 0.228466 0.482582 C\n0.479747 0.534713 0.383052 C\n0.698217 0.532529 0.039465 C\n0.518565 0.118573 0.460390 C\n0.799733 0.769688 0.481884 C\n0.556751 0.865226 0.180469 C\n0.299733 0.730312 0.518116 C\n0.771343 0.830725 0.364570 C\n0.936002 0.763450 0.267145 C\n0.096119 0.806207 0.681952 C\n0.640688 0.418468 0.242742 C\n0.020252 0.465287 0.883052 C\n0.801783 0.467471 0.539465 C\n0.441009 0.531799 0.254654 C\n0.436002 0.736550 0.732855 C\n0.722253 0.616296 0.227739 C\n0.443249 0.365226 0.319531 C\n0.495577 0.707694 0.595456 C\n0.018565 0.381427 0.539610 C\n0.381207 0.008139 0.687315 S\n0.881207 0.491861 0.312685 S\n0.762723 0.406414 0.930208 S\n0.237277 0.906414 0.569792 S\n0.118793 0.991861 0.187315 S\n0.737277 0.593586 0.430208 S\n0.618793 0.508139 0.812685 S\n0.262723 0.093586 0.069792 S\n0.239379 0.747939 0.171207 O\n0.734273 0.207065 0.030098 O\n0.745835 0.487008 0.075304 O\n0.223949 0.678597 0.328319 O\n0.466775 0.721591 0.884211 O\n0.533225 0.221591 0.615789 O\n0.420477 0.664546 0.754807 O\n0.245835 0.012992 0.924696 O\n0.042633 0.565549 0.171504 O\n0.305370 0.524758 0.895736 O\n0.775114 0.378413 0.673633 O\n0.436229 0.571258 0.424686 O\n0.579964 0.663826 0.590090 O\n0.194630 0.475242 0.395736 O\n0.754165 0.512992 0.575304 O\n0.400207 0.618618 0.071996 O\n0.724886 0.621587 0.173633 O\n0.276051 0.321403 0.828318 O\n0.805370 0.975242 0.104264 O\n0.420036 0.163826 0.909910 O\n0.807513 0.611490 0.701318 O\n0.225765 0.605526 0.657207 O\n0.722248 0.795292 0.036397 O\n0.057271 0.132540 0.519449 O\n0.542633 0.934451 0.828496 O\n0.473996 0.366794 0.039173 O\n0.563771 0.071258 0.075314 O\n0.760621 0.247939 0.328793 O\n0.442729 0.867460 0.019449 O\n0.384168 0.301120 0.325430 O\n0.774235 0.105526 0.842793 O\n0.079523 0.335454 0.254807 O\n0.777752 0.204708 0.536397 O\n0.739379 0.752061 0.828793 O\n0.618591 0.072222 0.279181 O\n0.275114 0.121587 0.326367 O\n0.118591 0.427778 0.720819 O\n0.234273 0.292935 0.969902 O\n0.776051 0.178597 0.171681 O\n0.884168 0.198880 0.674570 O\n0.019941 0.752662 0.681046 O\n0.973996 0.133206 0.960827 O\n0.881409 0.927778 0.779181 O\n0.307513 0.888510 0.298682 O\n0.277752 0.295292 0.463603 O\n0.615832 0.801120 0.174570 O\n0.900207 0.881382 0.928004 O\n0.519941 0.747338 0.318954 O\n0.079964 0.836174 0.409910 O\n0.115832 0.698880 0.825430 O\n0.579523 0.164546 0.745193 O\n0.063771 0.428742 0.924686 O\n0.192487 0.111490 0.798682 O\n0.260621 0.252061 0.671207 O\n0.381409 0.572222 0.220819 O\n0.557271 0.367460 0.480551 O\n0.274235 0.394474 0.157207 O\n0.966775 0.778409 0.115789 O\n0.254165 0.987008 0.424696 O\n0.942729 0.632540 0.980551 O\n0.980059 0.252662 0.818954 O\n0.265727 0.707065 0.469902 O\n0.723949 0.821403 0.671682 O\n0.936229 0.928742 0.575314 O\n0.920477 0.835454 0.245193 O\n0.099793 0.381382 0.571996 O\n0.765727 0.792935 0.530098 O\n0.694630 0.024758 0.604264 O\n0.026004 0.633206 0.539173 O\n0.457367 0.434451 0.671504 O\n0.920036 0.336174 0.090090 O\n0.224886 0.878413 0.826367 O\n0.692487 0.388510 0.201318 O\n0.599793 0.118618 0.428004 O\n0.033225 0.278409 0.384211 O\n0.957367 0.065549 0.328496 O\n0.526004 0.866794 0.460827 O\n0.480059 0.247338 0.181046 O\n0.725765 0.894474 0.342793 O\n0.222248 0.704708 0.963603 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-O-Ru-S",
"density": 2.4783468257855925,
"density_atomic": 0.05491144602392447,
"volume": 3569.383328834655,
"volume_molar": 10.967004506448806,
"formula_full": "Ru28 C80 S8 O80",
"formula_reduced": "Ru7C20(SO10)2",
"formula_anonymous": "A2B7C20D20",
"energy": -1610.27424022,
"energy_per_atom": -8.215684899081632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1551.29024022,
"band_gap": 1.0682,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.894000Z",
"spacegroup": 19
},
{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 0.191943 0.874135 P\n0.814572 0.210510 0.874987 P\n0.804130 0.484964 0.587052 H\n0.516507 0.319873 0.587997 H\n0.682291 0.200541 0.588667 H\n0.804130 0.319166 0.087052 H\n0.682291 0.481750 0.088667 H\n0.516507 0.196635 0.087997 H\n0.195870 0.515036 0.412948 H\n0.483493 0.680127 0.412003 H\n0.317709 0.799459 0.411333 H\n0.195870 0.680834 0.912948 H\n0.317709 0.518250 0.911333 H\n0.483493 0.803365 0.912003 H\n0.802155 0.481796 0.655956 H\n0.514297 0.320027 0.656999 H\n0.679071 0.196674 0.657038 H\n0.802155 0.320359 0.155956 H\n0.679071 0.482398 0.157038 H\n0.514297 0.194269 0.156999 H\n0.197845 0.518204 0.344044 H\n0.485703 0.679973 0.343001 H\n0.320929 0.803326 0.342962 H\n0.197845 0.679641 0.844044 H\n0.320929 0.517602 0.842962 H\n0.485703 0.805731 0.843001 H\n0.267358 0.964754 0.601533 O\n0.035627 0.298104 0.598912 O\n0.698651 0.733006 0.603451 O\n0.267358 0.302604 0.101533 O\n0.698651 0.965646 0.103451 O\n0.035627 0.737523 0.098912 O\n0.732642 0.035246 0.398467 O\n0.964373 0.701896 0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
"energy_per_atom": -6.3623518881122445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.41697007,
"band_gap": 1.2927000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-723248",
"created_at": "2022-09-04T14:40:17.344437Z",
"structure_string": "Re20 H16 C80 O80\n1.0\n19.675408 0.000000 0.000000\n0.000000 9.944086 0.000000\n0.000000 4.153934 21.307699\nRe H C O\n20 16 80 80\ndirect\n0.609110 0.208098 0.716594 Re\n0.109110 0.791902 0.783406 Re\n0.390890 0.791902 0.283406 Re\n0.890890 0.208098 0.216594 Re\n0.485568 0.152499 0.832515 Re\n0.985568 0.847501 0.667485 Re\n0.514432 0.847501 0.167485 Re\n0.014432 0.152499 0.332515 Re\n0.433058 0.839930 0.831967 Re\n0.933058 0.160070 0.668033 Re\n0.566942 0.160070 0.168033 Re\n0.066942 0.839930 0.331967 Re\n0.433211 0.819245 0.690000 Re\n0.933211 0.180755 0.810000 Re\n0.566789 0.180755 0.310000 Re\n0.066789 0.819245 0.190000 Re\n0.582910 0.940452 0.639666 Re\n0.082910 0.059548 0.860334 Re\n0.417090 0.059548 0.360334 Re\n0.917090 0.940452 0.139666 Re\n0.526402 0.164397 0.755400 H\n0.026402 0.835603 0.744600 H\n0.473598 0.835603 0.244600 H\n0.973598 0.164397 0.255400 H\n0.463640 0.009111 0.792260 H\n0.963640 0.990889 0.707740 H\n0.536360 0.990889 0.207740 H\n0.036360 0.009111 0.292260 H\n0.520261 0.876918 0.702189 H\n0.020261 0.123082 0.797811 H\n0.479739 0.123082 0.297811 H\n0.979739 0.876918 0.202189 H\n0.571734 0.048660 0.699644 H\n0.071734 0.951340 0.800356 H\n0.428266 0.951340 0.300356 H\n0.928266 0.048660 0.199644 H\n0.669327 0.086732 0.777569 C\n0.169327 0.913268 0.722431 C\n0.330673 0.913268 0.222431 C\n0.830673 0.086732 0.277569 C\n0.633098 0.365793 0.753528 C\n0.133098 0.634207 0.746472 C\n0.366902 0.634207 0.246472 C\n0.866902 0.365793 0.253528 C\n0.684011 0.259127 0.658491 C\n0.184011 0.740873 0.841509 C\n0.315989 0.740873 0.341509 C\n0.815989 0.259127 0.158491 C\n0.546765 0.319468 0.653941 C\n0.046765 0.680532 0.846059 C\n0.453235 0.680532 0.346059 C\n0.953235 0.319468 0.153941 C\n0.555145 0.042782 0.888855 C\n0.055145 0.957218 0.611145 C\n0.444855 0.957218 0.111145 C\n0.944855 0.042782 0.388855 C\n0.418661 0.133336 0.899573 C\n0.918661 0.866664 0.600427 C\n0.581339 0.866664 0.100427 C\n0.081339 0.133336 0.399573 C\n0.517505 0.318712 0.858213 C\n0.017505 0.681288 0.641787 C\n0.482495 0.681288 0.141787 C\n0.982495 0.318712 0.358213 C\n0.416400 0.262948 0.776239 C\n0.916400 0.737052 0.723761 C\n0.583600 0.737052 0.223761 C\n0.083600 0.262948 0.276239 C\n0.529046 0.774825 0.828244 C\n0.029046 0.225175 0.671756 C\n0.470954 0.225175 0.171756 C\n0.970954 0.774825 0.328244 C\n0.398372 0.652520 0.841752 C\n0.898372 0.347480 0.658248 C\n0.601628 0.347480 0.158248 C\n0.101628 0.652520 0.341752 C\n0.436806 0.819167 0.921566 C\n0.936806 0.180833 0.578434 C\n0.563194 0.180833 0.078434 C\n0.063194 0.819167 0.421566 C\n0.341221 0.924524 0.820415 C\n0.841221 0.075476 0.679585 C\n0.658779 0.075476 0.179585 C\n0.158779 0.924524 0.320415 C\n0.476837 0.637737 0.714041 C\n0.976837 0.362263 0.785959 C\n0.523163 0.362263 0.285959 C\n0.023163 0.637737 0.214041 C\n0.418390 0.809183 0.603725 C\n0.918390 0.190817 0.896275 C\n0.581610 0.190817 0.396275 C\n0.081610 0.809183 0.103725 C\n0.343141 0.742221 0.709811 C\n0.843141 0.257779 0.790189 C\n0.656859 0.257779 0.290189 C\n0.156859 0.742221 0.209811 C\n0.395346 0.008914 0.678525 C\n0.895346 0.991086 0.821475 C\n0.604654 0.991086 0.321475 C\n0.104654 0.008914 0.178525 C\n0.650465 0.830406 0.697873 C\n0.150465 0.169594 0.802127 C\n0.349535 0.169594 0.302127 C\n0.849535 0.830406 0.197873 C\n0.658421 0.018856 0.586394 C\n0.158421 0.981144 0.913606 C\n0.341579 0.981144 0.413606 C\n0.841579 0.018856 0.086394 C\n0.578160 0.787906 0.595407 C\n0.078160 0.212094 0.904593 C\n0.421840 0.212094 0.404593 C\n0.921840 0.787906 0.095407 C\n0.517433 0.055093 0.581171 C\n0.017433 0.944907 0.918829 C\n0.482567 0.944907 0.418829 C\n0.982567 0.055093 0.081171 C\n0.704761 0.016664 0.812218 O\n0.204761 0.983336 0.687782 O\n0.295239 0.983336 0.187782 O\n0.795239 0.016664 0.312218 O\n0.648867 0.460586 0.774128 O\n0.148867 0.539414 0.725872 O\n0.351133 0.539414 0.225872 O\n0.851133 0.460586 0.274128 O\n0.728360 0.297760 0.624194 O\n0.228360 0.702240 0.875806 O\n0.271640 0.702240 0.375806 O\n0.771640 0.297760 0.124194 O\n0.511791 0.384264 0.617028 O\n0.011791 0.615736 0.882972 O\n0.488209 0.615736 0.382972 O\n0.988209 0.384264 0.117028 O\n0.595174 0.982939 0.922300 O\n0.095174 0.017061 0.577700 O\n0.404826 0.017061 0.077700 O\n0.904826 0.982939 0.422300 O\n0.376313 0.126625 0.937391 O\n0.876313 0.873375 0.562609 O\n0.623687 0.873375 0.062609 O\n0.123687 0.126625 0.437391 O\n0.535121 0.416855 0.875362 O\n0.035121 0.583145 0.624638 O\n0.464879 0.583145 0.124638 O\n0.964879 0.416855 0.375362 O\n0.376978 0.331604 0.745720 O\n0.876978 0.668396 0.754280 O\n0.623022 0.668396 0.254280 O\n0.123022 0.331604 0.245720 O\n0.585050 0.740545 0.825826 O\n0.085050 0.259455 0.674174 O\n0.414950 0.259455 0.174174 O\n0.914950 0.740545 0.325826 O\n0.378107 0.540651 0.848021 O\n0.878107 0.459349 0.651979 O\n0.621893 0.459349 0.151979 O\n0.121893 0.540651 0.348021 O\n0.439422 0.802998 0.976285 O\n0.939422 0.197002 0.523715 O\n0.560578 0.197002 0.023715 O\n0.060578 0.802998 0.476285 O\n0.289657 0.981213 0.811458 O\n0.789657 0.018787 0.688542 O\n0.710343 0.018787 0.188542 O\n0.210343 0.981213 0.311458 O\n0.504435 0.534081 0.729834 O\n0.004435 0.465919 0.770166 O\n0.495565 0.465919 0.270166 O\n0.995565 0.534081 0.229834 O\n0.406969 0.801120 0.551850 O\n0.906969 0.198880 0.948150 O\n0.593031 0.198880 0.448150 O\n0.093031 0.801120 0.051850 O\n0.289963 0.692454 0.721550 O\n0.789963 0.307546 0.778450 O\n0.710037 0.307546 0.278450 O\n0.210037 0.692454 0.221550 O\n0.373921 0.119414 0.670121 O\n0.873921 0.880586 0.829879 O\n0.626079 0.880586 0.329879 O\n0.126079 0.119414 0.170121 O\n0.692048 0.768720 0.728558 O\n0.192048 0.231280 0.771442 O\n0.307952 0.231280 0.271442 O\n0.807952 0.768720 0.228558 O\n0.703173 0.062088 0.553494 O\n0.203173 0.937912 0.946506 O\n0.296827 0.937912 0.446506 O\n0.796827 0.062088 0.053494 O\n0.576925 0.693700 0.570991 O\n0.076925 0.306300 0.929009 O\n0.423075 0.306300 0.429009 O\n0.923075 0.693700 0.070991 O\n0.480105 0.121789 0.547079 O\n0.980105 0.878211 0.952921 O\n0.519895 0.878211 0.452921 O\n0.019895 0.121789 0.047079 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 2.38233689704263,
"density_atomic": 0.047014400187015463,
"volume": 4168.9354585051515,
"volume_molar": 12.809140893098553,
"formula_full": "Re20 H16 C80 O80",
"formula_reduced": "Re5H4(CO)20",
"formula_anonymous": "A4B5C20D20",
"energy": -1612.97368782,
"energy_per_atom": -8.229457590918367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1558.01368782,
"band_gap": 1.0372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0009419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.554000Z",
"spacegroup": 14
},
{
"id": "mp-1201694",
"created_at": "2022-09-04T14:43:23.553063Z",
"structure_string": "K8 Tc36 O108 F44\n1.0\n8.554892 0.000000 -0.405353\n0.000000 14.664293 0.000000\n0.006460 0.000000 25.700964\nK Tc O F\n8 36 108 44\ndirect\n0.746189 0.449271 0.776383 K\n0.253811 0.949271 0.723617 K\n0.253811 0.550729 0.223617 K\n0.746189 0.050729 0.276383 K\n0.685531 0.711539 0.501252 K\n0.314469 0.211539 0.998748 K\n0.314469 0.288461 0.498748 K\n0.685531 0.788461 0.001252 K\n0.036227 0.664578 0.690120 Tc\n0.963773 0.164578 0.809880 Tc\n0.963773 0.335422 0.309880 Tc\n0.036227 0.835422 0.190120 Tc\n0.449206 0.676589 0.668345 Tc\n0.550794 0.176589 0.831655 Tc\n0.550794 0.323411 0.331655 Tc\n0.449206 0.823411 0.168345 Tc\n0.183605 0.594276 0.565196 Tc\n0.816395 0.094276 0.934804 Tc\n0.816395 0.405724 0.434804 Tc\n0.183605 0.905724 0.065196 Tc\n0.421252 0.642734 0.861521 Tc\n0.578748 0.142734 0.638479 Tc\n0.578748 0.357266 0.138479 Tc\n0.421252 0.857266 0.361521 Tc\n0.008509 0.657546 0.885475 Tc\n0.991491 0.157546 0.614525 Tc\n0.991491 0.342454 0.114525 Tc\n0.008509 0.842454 0.385475 Tc\n0.194642 0.435842 0.877405 Tc\n0.805358 0.935842 0.622595 Tc\n0.805358 0.564158 0.122595 Tc\n0.194642 0.064158 0.377405 Tc\n0.705958 0.412736 0.951781 Tc\n0.294042 0.912736 0.548219 Tc\n0.294042 0.587264 0.048219 Tc\n0.705958 0.087264 0.451781 Tc\n0.718955 0.438503 0.595686 Tc\n0.281045 0.938503 0.904314 Tc\n0.281045 0.561497 0.404314 Tc\n0.718955 0.061497 0.095686 Tc\n0.259654 0.365561 0.701217 Tc\n0.740346 0.865561 0.798783 Tc\n0.740346 0.634439 0.298783 Tc\n0.259654 0.134439 0.201217 Tc\n0.088765 0.761889 0.723271 O\n0.911235 0.261889 0.776729 O\n0.911235 0.238111 0.276729 O\n0.088765 0.738111 0.223271 O\n0.949937 0.596512 0.734530 O\n0.050063 0.096512 0.765470 O\n0.050063 0.403488 0.265470 O\n0.949937 0.903488 0.234531 O\n0.886676 0.699530 0.648488 O\n0.113324 0.199530 0.851512 O\n0.113324 0.300470 0.351512 O\n0.886676 0.800470 0.148488 O\n0.593692 0.614203 0.699505 O\n0.406308 0.114203 0.800495 O\n0.406308 0.385797 0.300495 O\n0.593692 0.885797 0.199505 O\n0.425271 0.770641 0.706704 O\n0.574729 0.270641 0.793296 O\n0.574729 0.229359 0.293296 O\n0.425271 0.729359 0.206704 O\n0.531819 0.720057 0.614237 O\n0.468181 0.220057 0.885763 O\n0.468181 0.279943 0.385763 O\n0.531819 0.779943 0.114237 O\n0.319285 0.651213 0.530410 O\n0.680715 0.151213 0.969590 O\n0.680715 0.348787 0.469590 O\n0.319285 0.848787 0.030410 O\n0.010219 0.641834 0.543363 O\n0.989781 0.141834 0.956637 O\n0.989781 0.358166 0.456637 O\n0.010219 0.858166 0.043363 O\n0.181542 0.486208 0.540032 O\n0.818458 0.986208 0.959968 O\n0.818458 0.513792 0.459968 O\n0.181542 0.013792 0.040032 O\n0.373403 0.737869 0.825631 O\n0.626597 0.237869 0.674369 O\n0.626597 0.262131 0.174369 O\n0.373403 0.762131 0.325631 O\n0.509027 0.573375 0.817973 O\n0.490973 0.073375 0.682027 O\n0.490973 0.426625 0.182027 O\n0.509027 0.926625 0.317973 O\n0.568938 0.677685 0.904008 O\n0.431062 0.177685 0.595992 O\n0.431062 0.322315 0.095992 O\n0.568938 0.822315 0.404008 O\n0.927245 0.705370 0.938485 O\n0.072755 0.205370 0.561515 O\n0.072755 0.294630 0.061515 O\n0.927245 0.794630 0.438485 O\n0.030777 0.746298 0.843192 O\n0.969223 0.246299 0.656808 O\n0.969223 0.253702 0.156808 O\n0.030777 0.753702 0.343192 O\n0.861350 0.594910 0.855496 O\n0.138650 0.094910 0.644504 O\n0.138650 0.405090 0.144504 O\n0.861350 0.905090 0.355496 O\n0.012195 0.414686 0.849771 O\n0.987805 0.914686 0.650229 O\n0.987805 0.585314 0.150229 O\n0.012195 0.085314 0.349771 O\n0.218738 0.358964 0.927095 O\n0.781262 0.858964 0.572905 O\n0.781262 0.641036 0.072905 O\n0.218738 0.141036 0.427095 O\n0.315692 0.399224 0.830579 O\n0.684308 0.899224 0.669421 O\n0.684308 0.600776 0.169421 O\n0.315692 0.100776 0.330579 O\n0.672357 0.411173 0.885688 O\n0.327643 0.911173 0.614312 O\n0.327643 0.588827 0.114312 O\n0.672357 0.088827 0.385688 O\n0.874765 0.354781 0.966450 O\n0.125235 0.854781 0.533550 O\n0.125235 0.645219 0.033550 O\n0.874765 0.145219 0.466450 O\n0.728704 0.522654 0.971916 O\n0.271296 0.022654 0.528084 O\n0.271296 0.477346 0.028084 O\n0.728704 0.977346 0.471916 O\n0.555526 0.377451 0.577769 O\n0.444474 0.877451 0.922231 O\n0.444474 0.622549 0.422231 O\n0.555526 0.122549 0.077769 O\n0.876024 0.388356 0.569356 O\n0.123976 0.888356 0.930644 O\n0.123976 0.611644 0.430644 O\n0.876024 0.111644 0.069356 O\n0.699181 0.545703 0.570145 O\n0.300819 0.045703 0.929855 O\n0.300819 0.454297 0.429855 O\n0.699181 0.954297 0.070145 O\n0.239776 0.361223 0.634903 O\n0.760224 0.861223 0.865097 O\n0.760224 0.638777 0.365097 O\n0.239776 0.138777 0.134903 O\n0.274132 0.256716 0.724366 O\n0.725868 0.756716 0.775634 O\n0.725868 0.743284 0.275634 O\n0.274132 0.243284 0.224366 O\n0.099763 0.416223 0.725884 O\n0.900237 0.916223 0.774116 O\n0.900237 0.583777 0.274116 O\n0.099763 0.083777 0.225884 O\n0.069570 0.555619 0.634381 F\n0.930430 0.055619 0.865619 F\n0.930430 0.444381 0.365619 F\n0.069570 0.944381 0.134381 F\n0.265391 0.613426 0.708569 F\n0.734609 0.113426 0.791431 F\n0.734609 0.386574 0.291431 F\n0.265391 0.886574 0.208569 F\n0.372544 0.562818 0.620656 F\n0.627456 0.062818 0.879344 F\n0.627456 0.437182 0.379344 F\n0.372544 0.937182 0.120656 F\n0.209835 0.704493 0.627445 F\n0.790165 0.204493 0.872555 F\n0.790165 0.295507 0.372555 F\n0.209835 0.795507 0.127445 F\n0.379529 0.521410 0.907403 F\n0.620471 0.021410 0.592597 F\n0.620471 0.478590 0.092597 F\n0.379529 0.978590 0.407403 F\n0.244397 0.682906 0.913284 F\n0.755603 0.182906 0.586716 F\n0.755603 0.317094 0.086716 F\n0.244397 0.817094 0.413284 F\n0.082327 0.535621 0.924376 F\n0.917673 0.035621 0.575624 F\n0.917673 0.464379 0.075624 F\n0.082327 0.964379 0.424376 F\n0.188009 0.577158 0.838273 F\n0.811991 0.077158 0.661727 F\n0.811991 0.422842 0.161727 F\n0.188009 0.922842 0.338273 F\n0.541237 0.356905 0.984742 F\n0.458763 0.856905 0.515258 F\n0.458763 0.643095 0.015258 F\n0.541237 0.143095 0.484742 F\n0.752167 0.442389 0.667811 F\n0.247833 0.942389 0.832189 F\n0.247833 0.557611 0.332189 F\n0.752167 0.057611 0.167811 F\n0.443588 0.428684 0.719334 F\n0.556412 0.928684 0.780666 F\n0.556412 0.571316 0.280666 F\n0.443588 0.071316 0.219334 F\n",
"nsites": 196,
"nelements": 4,
"elements": [
"K",
"Tc",
"O",
"F"
],
"chemical_system": "F-K-O-Tc",
"density": 3.2984837099582274,
"density_atomic": 0.060789115606447494,
"volume": 3224.2614166147137,
"volume_molar": 9.906610254025923,
"formula_full": "K8 Tc36 O108 F44",
"formula_reduced": "K2Tc9O27F11",
"formula_anonymous": "A2B9C11D27",
"energy": -1403.41438521,
"energy_per_atom": -7.160277475561225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1308.89038521,
"band_gap": 2.6543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.049044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.584000Z",
"spacegroup": 14
},
{
"id": "mp-649605",
"created_at": "2022-09-04T14:44:55.975495Z",
"structure_string": "W50 O146\n1.0\n3.860896 0.000000 0.000000\n0.000000 12.236329 -0.738457\n0.000000 -0.301591 60.118525\nW O\n50 146\ndirect\n0.517482 0.211424 0.149871 W\n0.515706 0.082767 0.830911 W\n0.497468 0.876501 0.567699 W\n0.490202 0.412081 0.411027 W\n0.509798 0.587919 0.588973 W\n0.484382 0.234748 0.495044 W\n0.483618 0.125836 0.689713 W\n0.490202 0.087919 0.088973 W\n0.517067 0.040793 0.229407 W\n0.484294 0.917233 0.169089 W\n0.513207 0.794279 0.108191 W\n0.484261 0.750000 0.250000 W\n0.515739 0.250000 0.750000 W\n0.514289 0.497197 0.871094 W\n0.483618 0.374164 0.810287 W\n0.484294 0.582767 0.330911 W\n0.502532 0.376501 0.067699 W\n0.502532 0.123499 0.432301 W\n0.517067 0.459207 0.270593 W\n0.482156 0.335122 0.210438 W\n0.485711 0.997197 0.371094 W\n0.497468 0.623499 0.932301 W\n0.482933 0.540793 0.729407 W\n0.482933 0.959207 0.770593 W\n0.496339 0.529530 0.472999 W\n0.482518 0.711424 0.649871 W\n0.503661 0.470470 0.527001 W\n0.514289 0.002803 0.628906 W\n0.496339 0.970470 0.027001 W\n0.486793 0.294279 0.608191 W\n0.503661 0.029530 0.972999 W\n0.485711 0.502803 0.128906 W\n0.510756 0.167108 0.546927 W\n0.517844 0.664878 0.789562 W\n0.489244 0.667108 0.046927 W\n0.510756 0.332892 0.953073 W\n0.484382 0.265252 0.004956 W\n0.515618 0.734748 0.995044 W\n0.516382 0.625836 0.189713 W\n0.482518 0.788576 0.850129 W\n0.482156 0.164878 0.289562 W\n0.517844 0.835122 0.710438 W\n0.516382 0.874164 0.310287 W\n0.509798 0.912081 0.911027 W\n0.513207 0.705721 0.391809 W\n0.515618 0.765252 0.504956 W\n0.515706 0.417233 0.669089 W\n0.486793 0.205721 0.891809 W\n0.489244 0.832892 0.453073 W\n0.517482 0.288576 0.350129 W\n0.004939 0.873889 0.311349 O\n0.500609 0.440007 0.596833 O\n0.500563 0.272583 0.678720 O\n0.500463 0.479629 0.198692 O\n0.501230 0.433889 0.842195 O\n0.994730 0.414479 0.413021 O\n0.499900 0.229746 0.075589 O\n0.504208 0.882910 0.487120 O\n0.005904 0.041556 0.229235 O\n0.501276 0.271223 0.179014 O\n0.004088 0.170502 0.545061 O\n0.498724 0.771223 0.679014 O\n0.000142 0.123900 0.434557 O\n0.499437 0.727417 0.321280 O\n0.004939 0.626111 0.188651 O\n0.498770 0.566111 0.157805 O\n0.500834 0.686209 0.219440 O\n0.498746 0.353749 0.637388 O\n0.496978 0.319638 0.034096 O\n0.495792 0.382910 0.987120 O\n0.499635 0.356868 0.138018 O\n0.006228 0.745231 0.995325 O\n0.498218 0.739120 0.074811 O\n0.500112 0.189103 0.219812 O\n0.994951 0.334989 0.209545 O\n0.499952 0.101168 0.260067 O\n0.500563 0.227417 0.821280 O\n0.499722 0.353879 0.883896 O\n0.504208 0.617090 0.012880 O\n0.500278 0.853879 0.383896 O\n0.495869 0.099704 0.007207 O\n0.005270 0.914479 0.913021 O\n0.499166 0.313791 0.780560 O\n0.995126 0.917655 0.167888 O\n0.005049 0.665011 0.790455 O\n0.500834 0.813791 0.280560 O\n0.511207 0.973811 0.944277 O\n0.499537 0.520371 0.801308 O\n0.500048 0.898832 0.739933 O\n0.505368 0.191408 0.970791 O\n0.488793 0.473811 0.444277 O\n0.499537 0.979629 0.698692 O\n0.502735 0.849258 0.882447 O\n0.004088 0.329498 0.954939 O\n0.993772 0.245231 0.495325 O\n0.003703 0.498349 0.872796 O\n0.498218 0.760880 0.425189 O\n0.500100 0.729746 0.575589 O\n0.501782 0.260880 0.925189 O\n0.996417 0.207816 0.893631 O\n0.511207 0.526189 0.555723 O\n0.995639 0.788931 0.851732 O\n0.000142 0.376100 0.065443 O\n0.006228 0.754769 0.504675 O\n0.005049 0.834989 0.709545 O\n0.500112 0.310897 0.280188 O\n0.996297 0.998349 0.372796 O\n0.003583 0.707816 0.393631 O\n0.501895 0.023952 0.554904 O\n0.499230 0.394965 0.739250 O\n0.004874 0.417655 0.667888 O\n0.500278 0.646121 0.116104 O\n0.501254 0.646251 0.362612 O\n0.499437 0.772583 0.178720 O\n0.500921 0.061885 0.403593 O\n0.005270 0.585521 0.586979 O\n0.499391 0.940007 0.096833 O\n0.498105 0.523952 0.054904 O\n0.501895 0.476048 0.945096 O\n0.994096 0.541556 0.729235 O\n0.499079 0.938115 0.596407 O\n0.995787 0.969098 0.025393 O\n0.993772 0.254769 0.004675 O\n0.995912 0.670502 0.045061 O\n0.004834 0.250000 0.750000 O\n0.500048 0.601168 0.760067 O\n0.500463 0.020371 0.301308 O\n0.499230 0.105035 0.760750 O\n0.504131 0.900296 0.992793 O\n0.505368 0.308592 0.529209 O\n0.004213 0.469098 0.525393 O\n0.498770 0.933889 0.342195 O\n-0.000142 0.876100 0.565443 O\n0.499455 0.563806 0.657795 O\n0.003583 0.792184 0.106369 O\n0.496978 0.180362 0.465904 O\n0.500545 0.436194 0.342205 O\n0.499888 0.689103 0.719812 O\n0.500536 0.481139 0.698505 O\n0.500770 0.605035 0.260750 O\n0.498746 0.146251 0.862612 O\n0.003703 0.001651 0.627204 O\n0.501230 0.066111 0.657805 O\n0.497265 0.150742 0.117553 O\n0.994951 0.165011 0.290455 O\n0.996417 0.292184 0.606369 O\n0.501254 0.853749 0.137388 O\n0.995061 0.126111 0.688651 O\n0.004874 0.082345 0.832112 O\n0.498724 0.728777 0.820986 O\n0.005904 0.458444 0.270765 O\n0.499079 0.561885 0.903593 O\n0.004213 0.030902 0.974607 O\n0.503022 0.819638 0.534096 O\n0.499722 0.146121 0.616104 O\n0.500545 0.063806 0.157795 O\n0.995912 0.829498 0.454939 O\n0.500536 0.018861 0.801495 O\n0.495869 0.400296 0.492793 O\n0.495792 0.117090 0.512880 O\n0.499900 0.270254 0.424411 O\n0.503022 0.680362 0.965904 O\n0.502735 0.650742 0.617553 O\n0.498105 0.976048 0.445096 O\n0.004361 0.288931 0.351732 O\n0.497265 0.349258 0.382447 O\n0.499888 0.810897 0.780188 O\n0.500100 0.770254 0.924411 O\n0.499391 0.559993 0.403167 O\n0.994096 0.958444 0.770765 O\n0.500365 0.643132 0.861982 O\n0.494632 0.808592 0.029209 O\n0.995639 0.711069 0.648268 O\n0.494632 0.691408 0.470791 O\n0.499166 0.186209 0.719440 O\n0.994730 0.085521 0.086979 O\n0.995787 0.530902 0.474607 O\n0.501276 0.228777 0.320986 O\n0.996297 0.501651 0.127204 O\n0.499464 0.518861 0.301495 O\n0.488793 0.026189 0.055723 O\n0.499952 0.398832 0.239933 O\n0.499635 0.143132 0.361982 O\n0.499455 0.936194 0.842205 O\n0.995126 0.582345 0.332112 O\n0.500609 0.059993 0.903167 O\n0.499464 0.981139 0.198505 O\n0.995061 0.373889 0.811349 O\n0.995166 0.750000 0.250000 O\n0.004361 0.211069 0.148268 O\n0.504131 0.599704 0.507207 O\n0.500770 0.894965 0.239250 O\n0.500365 0.856868 0.638018 O\n0.500921 0.438115 0.096407 O\n0.501782 0.239120 0.574811 O\n-0.000142 0.623900 0.934557 O\n",
"nsites": 196,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.741921667361569,
"density_atomic": 0.06903033937353742,
"volume": 2839.3312531668653,
"volume_molar": 8.723904321856152,
"formula_full": "W50 O146",
"formula_reduced": "W25O73",
"formula_anonymous": "A25B73",
"energy": -1795.48927899,
"energy_per_atom": -9.160659586683673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1473.28727899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.536819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.581000Z",
"spacegroup": 13
},
{
"id": "mp-1198273",
"created_at": "2022-09-04T14:44:26.984465Z",
"structure_string": "Sr4 P44 H112 N36\n1.0\n0.000000 0.000000 -9.985881\n0.000000 -14.124910 0.000000\n-19.472406 0.000000 0.000000\nSr P H N\n4 44 112 36\ndirect\n0.066095 0.334613 0.180089 Sr\n0.566095 0.665387 0.819911 Sr\n0.566095 0.834613 0.319911 Sr\n0.066095 0.165387 0.680089 Sr\n0.454352 0.129590 0.809175 P\n0.954352 0.870409 0.190825 P\n0.954352 0.629591 0.690825 P\n0.454352 0.370410 0.309175 P\n0.754983 0.351510 0.955001 P\n0.254983 0.648490 0.044999 P\n0.254983 0.851510 0.544999 P\n0.754983 0.148490 0.455001 P\n0.536544 0.042503 0.890981 P\n0.036544 0.957497 0.109019 P\n0.036544 0.542503 0.609019 P\n0.536544 0.457497 0.390981 P\n0.429276 0.253146 0.967980 P\n0.929276 0.746854 0.032020 P\n0.929276 0.753146 0.532020 P\n0.429276 0.246854 0.467980 P\n0.403601 0.096409 0.973254 P\n0.903601 0.903591 0.026746 P\n0.903601 0.596409 0.526746 P\n0.403601 0.403591 0.473254 P\n0.735643 0.108238 0.917790 P\n0.235643 0.891762 0.082210 P\n0.235643 0.608238 0.582210 P\n0.735643 0.391762 0.417790 P\n0.716870 0.255034 0.870770 P\n0.216870 0.744966 0.129230 P\n0.216870 0.755034 0.629230 P\n0.716870 0.244966 0.370770 P\n0.715837 0.141976 0.030618 P\n0.215837 0.858024 0.969382 P\n0.215837 0.641976 0.469382 P\n0.715837 0.358024 0.530618 P\n0.496575 0.265602 0.856009 P\n0.996575 0.734398 0.143991 P\n0.996575 0.765602 0.643991 P\n0.496575 0.234398 0.356009 P\n0.621102 0.283036 0.028179 P\n0.121102 0.716964 0.971821 P\n0.121102 0.783036 0.471821 P\n0.621102 0.216964 0.528179 P\n0.528631 0.072524 0.065797 P\n0.028631 0.927476 0.934203 P\n0.028631 0.572524 0.434203 P\n0.528631 0.427476 0.565797 P\n0.562586 0.977315 0.048119 H\n0.062586 0.022685 0.951881 H\n0.062586 0.477315 0.451881 H\n0.562586 0.522685 0.548119 H\n0.908416 0.158535 0.253643 H\n0.408416 0.841465 0.746357 H\n0.408416 0.658535 0.246357 H\n0.908416 0.341465 0.753643 H\n0.807427 0.192858 0.193183 H\n0.307427 0.807142 0.806817 H\n0.307427 0.692858 0.306817 H\n0.807427 0.307142 0.693183 H\n0.928323 0.118978 0.174158 H\n0.428323 0.881022 0.825842 H\n0.428323 0.618978 0.325842 H\n0.928323 0.381022 0.674158 H\n0.993378 0.264855 0.023934 H\n0.493378 0.735145 0.976066 H\n0.493378 0.764855 0.476066 H\n0.993378 0.235145 0.523934 H\n0.155449 0.244407 0.030524 H\n0.655449 0.755593 0.969476 H\n0.655449 0.744407 0.469476 H\n0.155449 0.255593 0.530524 H\n0.046601 0.168988 0.062326 H\n0.546601 0.831012 0.937674 H\n0.546601 0.668988 0.437674 H\n0.046601 0.331012 0.562326 H\n0.925383 0.522551 0.101153 H\n0.425383 0.477449 0.898847 H\n0.425383 0.022551 0.398847 H\n0.925383 0.977449 0.601153 H\n0.066061 0.502882 0.062234 H\n0.566061 0.497118 0.937766 H\n0.566061 0.002882 0.437766 H\n0.066061 0.997118 0.562234 H\n0.932750 0.438079 0.043950 H\n0.432750 0.561921 0.956050 H\n0.432750 0.938079 0.456050 H\n0.932750 0.061921 0.543950 H\n0.790252 0.399744 0.265511 H\n0.290252 0.600256 0.734489 H\n0.290252 0.899744 0.234489 H\n0.790252 0.100256 0.765511 H\n0.803668 0.468415 0.197668 H\n0.303668 0.531585 0.802332 H\n0.303668 0.968415 0.302332 H\n0.803668 0.031585 0.697668 H\n0.733434 0.364670 0.191735 H\n0.233434 0.635330 0.808265 H\n0.233434 0.864670 0.308265 H\n0.733434 0.135330 0.691735 H\n0.178854 0.334408 0.335986 H\n0.678854 0.665592 0.664014 H\n0.678854 0.834408 0.164014 H\n0.178854 0.165592 0.835986 H\n0.015735 0.343861 0.349223 H\n0.515735 0.656139 0.650777 H\n0.515735 0.843861 0.150777 H\n0.015735 0.156139 0.849223 H\n0.085168 0.240033 0.339763 H\n0.585168 0.759967 0.660237 H\n0.585168 0.740033 0.160237 H\n0.085168 0.259967 0.839763 H\n0.322021 0.178950 0.164528 H\n0.822021 0.821050 0.835472 H\n0.822021 0.678950 0.335472 H\n0.322021 0.321050 0.664528 H\n0.297427 0.188655 0.247287 H\n0.797427 0.811345 0.752713 H\n0.797427 0.688655 0.252713 H\n0.297427 0.311345 0.747287 H\n0.198880 0.121419 0.200052 H\n0.698880 0.878581 0.799948 H\n0.698880 0.621419 0.299948 H\n0.198880 0.378581 0.700052 H\n0.295846 0.461487 0.103477 H\n0.795846 0.538513 0.896523 H\n0.795846 0.961487 0.396523 H\n0.295846 0.038513 0.603477 H\n0.369942 0.411932 0.170142 H\n0.869942 0.588068 0.829858 H\n0.869942 0.911932 0.329858 H\n0.369942 0.088068 0.670142 H\n0.359562 0.355170 0.097098 H\n0.859562 0.644830 0.902902 H\n0.859562 0.855170 0.402902 H\n0.359562 0.144830 0.597098 H\n0.202880 0.497780 0.273442 H\n0.702880 0.502220 0.726558 H\n0.702880 0.997780 0.226558 H\n0.202880 0.002220 0.773442 H\n0.142831 0.558675 0.208136 H\n0.642831 0.441325 0.791864 H\n0.642831 0.058675 0.291864 H\n0.142831 0.941325 0.708136 H\n0.047687 0.534672 0.274072 H\n0.547687 0.465328 0.725928 H\n0.547687 0.034672 0.225928 H\n0.047687 0.965328 0.774072 H\n0.044355 0.105409 0.410740 H\n0.544355 0.894591 0.589260 H\n0.544355 0.605409 0.089260 H\n0.044355 0.394591 0.910740 H\n0.084554 0.050577 0.339815 H\n0.584554 0.949423 0.660185 H\n0.584554 0.550577 0.160185 H\n0.084554 0.449423 0.839815 H\n0.117882 0.002577 0.413701 H\n0.617882 0.997423 0.586299 H\n0.617882 0.502577 0.086299 H\n0.117882 0.497423 0.913701 H\n0.905588 0.177566 0.202962 N\n0.405588 0.822434 0.797037 N\n0.405588 0.677566 0.297038 N\n0.905588 0.322434 0.702963 N\n0.066262 0.239694 0.056429 N\n0.566262 0.760306 0.943571 N\n0.566262 0.739694 0.443571 N\n0.066262 0.260306 0.556429 N\n0.984839 0.468741 0.083584 N\n0.484839 0.531259 0.916416 N\n0.484839 0.968741 0.416416 N\n0.984839 0.031259 0.583584 N\n0.811729 0.399871 0.214039 N\n0.311729 0.600129 0.785961 N\n0.311729 0.899871 0.285961 N\n0.811729 0.100129 0.714039 N\n0.086903 0.307971 0.321684 N\n0.586903 0.692029 0.678316 N\n0.586903 0.807971 0.178316 N\n0.086903 0.192029 0.821684 N\n0.248697 0.184692 0.201023 N\n0.748697 0.815308 0.798977 N\n0.748697 0.684692 0.298977 N\n0.248697 0.315308 0.701023 N\n0.307282 0.398820 0.129474 N\n0.807282 0.601180 0.870526 N\n0.807282 0.898820 0.370526 N\n0.307282 0.101180 0.629474 N\n0.120177 0.506720 0.242946 N\n0.620177 0.493280 0.757054 N\n0.620177 0.006720 0.257054 N\n0.120177 0.993280 0.742946 N\n0.118270 0.066083 0.388001 N\n0.618270 0.933917 0.611999 N\n0.618270 0.566083 0.111999 N\n0.118270 0.433917 0.888001 N\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Sr",
"P",
"H",
"N"
],
"chemical_system": "H-N-P-Sr",
"density": 1.4089588683896193,
"density_atomic": 0.07136156728306987,
"volume": 2746.5764481114456,
"volume_molar": 8.43891325440202,
"formula_full": "Sr4 P44 H112 N36",
"formula_reduced": "SrP11H28N9",
"formula_anonymous": "AB9C11D28",
"energy": -1000.20342622,
"energy_per_atom": -5.103078705204082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.20742622,
"band_gap": 1.9877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.791000Z",
"spacegroup": 33
}
]
}