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=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12160",
"results": [
{
"id": "mp-1199624",
"created_at": "2022-09-04T14:42:52.580682Z",
"structure_string": "Ba16 Na8 Nb40 O120\n1.0\n-0.000000 0.000000 -8.198163\n0.000000 -17.890523 0.000000\n-17.829529 0.000000 4.099082\nBa Na Nb O\n16 8 40 120\ndirect\n0.624651 0.076382 0.755951 Ba\n0.868699 0.923618 0.244049 Ba\n0.624651 0.423618 0.755951 Ba\n0.868699 0.576382 0.244049 Ba\n0.118934 0.081863 0.738684 Ba\n0.380250 0.918137 0.261316 Ba\n0.118934 0.418137 0.738684 Ba\n0.380250 0.581863 0.261316 Ba\n0.791416 0.250000 0.078360 Ba\n0.713056 0.750000 0.921640 Ba\n0.286122 0.250000 0.078042 Ba\n0.208079 0.750000 0.921958 Ba\n0.038893 0.750000 0.576315 Ba\n0.462579 0.250000 0.423685 Ba\n0.538602 0.750000 0.580189 Ba\n0.958413 0.250000 0.419811 Ba\n0.746987 0.000000 1.000000 Na\n0.746987 0.500000 1.000000 Na\n0.241118 0.000000 1.000000 Na\n0.241118 0.500000 1.000000 Na\n0.997261 0.499074 0.499626 Na\n0.497635 0.500926 0.500374 Na\n0.997261 0.000926 0.499626 Na\n0.497635 0.999074 0.500374 Na\n0.865333 0.250000 0.751574 Nb\n0.113759 0.750000 0.248426 Nb\n0.366429 0.250000 0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 Nb\n0.675451 0.067239 0.359089 Nb\n0.814303 0.567700 0.643135 Nb\n0.171168 0.432300 0.356865 Nb\n0.814303 0.932300 0.643135 Nb\n0.171168 0.067700 0.356865 Nb\n0.957864 0.168803 0.824184 O\n0.133680 0.831197 0.175816 O\n0.957864 0.331197 0.824184 O\n0.133680 0.668803 0.175816 O\n0.407257 0.167528 0.824041 O\n0.583216 0.832472 0.175959 O\n0.407257 0.332472 0.824041 O\n0.583216 0.667528 0.175959 O\n0.157028 0.668736 0.325312 O\n0.831716 0.331264 0.674688 O\n0.157028 0.831264 0.325312 O\n0.831716 0.168736 0.674688 O\n0.707918 0.669509 0.325510 O\n0.382408 0.330491 0.674490 O\n0.707918 0.830491 0.325510 O\n0.382408 0.169509 0.674490 O\n0.987429 0.250000 0.965775 O\n0.021654 0.750000 0.034225 O\n0.512981 0.250000 0.963640 O\n0.549341 0.750000 0.036360 O\n0.256097 0.750000 0.466846 O\n0.789251 0.250000 0.533154 O\n0.738820 0.750000 0.467526 O\n0.271294 0.250000 0.532474 O\n0.908554 0.966638 0.750547 O\n0.158007 0.033362 0.249453 O\n0.908554 0.533362 0.750547 O\n0.158007 0.466638 0.249453 O\n0.372486 0.965329 0.750538 O\n0.621948 0.034671 0.249462 O\n0.372486 0.534671 0.750538 O\n0.621948 0.465329 0.249462 O\n0.993684 0.035510 0.895138 O\n0.098546 0.964490 0.104862 O\n0.993684 0.464490 0.895138 O\n0.098546 0.535510 0.104862 O\n0.448418 0.035487 0.894569 O\n0.553849 0.964513 0.105431 O\n0.448418 0.464513 0.894569 O\n0.553849 0.535487 0.105431 O\n0.207390 0.536205 0.394166 O\n0.813224 0.463795 0.605834 O\n0.207390 0.963795 0.394166 O\n0.813224 0.036205 0.605834 O\n0.732980 0.536145 0.393619 O\n0.339361 0.463855 0.606381 O\n0.732980 0.963855 0.393619 O\n0.339361 0.036145 0.606381 O\n0.972744 0.895640 0.965382 O\n0.007362 0.104360 0.034618 O\n0.972744 0.604360 0.965382 O\n0.007362 0.395640 0.034618 O\n0.535345 0.893803 0.964641 O\n0.570704 0.106197 0.035359 O\n0.535345 0.606197 0.964641 O\n0.570704 0.393803 0.035359 O\n0.224651 0.395729 0.464452 O\n0.760199 0.604271 0.535548 O\n0.224651 0.104271 0.464452 O\n0.760199 0.895729 0.535548 O\n0.782338 0.394623 0.464260 O\n0.318079 0.605377 0.535740 O\n0.782338 0.105377 0.464260 O\n0.318079 0.894623 0.535740 O\n0.920682 0.825129 0.832192 O\n0.088490 0.174871 0.167808 O\n0.920682 0.674871 0.832192 O\n0.088490 0.325129 0.167808 O\n0.451595 0.825091 0.830150 O\n0.621445 0.174909 0.169850 O\n0.451595 0.674909 0.830150 O\n0.621445 0.325091 0.169850 O\n0.199836 0.325125 0.331689 O\n0.868147 0.674875 0.668311 O\n0.199836 0.174875 0.331689 O\n0.868147 0.825125 0.668311 O\n0.674830 0.324377 0.332971 O\n0.341859 0.675623 0.667029 O\n0.674830 0.175623 0.332971 O\n0.341859 0.824377 0.667029 O\n0.729595 0.134834 0.917291 O\n0.812304 0.865166 0.082709 O\n0.729595 0.365166 0.917291 O\n0.812304 0.634834 0.082709 O\n0.479042 0.637935 0.419662 O\n0.059381 0.362065 0.580338 O\n0.479042 0.862065 0.419662 O\n0.059381 0.137935 0.580338 O\n0.246444 0.144399 0.951190 O\n0.295255 0.855601 0.048810 O\n0.246444 0.355601 0.951190 O\n0.295255 0.644399 0.048810 O\n0.994030 0.641616 0.450422 O\n0.543608 0.358384 0.549578 O\n0.994030 0.858384 0.450422 O\n0.543608 0.141616 0.549578 O\n0.696470 0.948011 0.852857 O\n0.843613 0.051989 0.147143 O\n0.696470 0.551989 0.852857 O\n0.843613 0.448011 0.147143 O\n0.942012 0.432852 0.347057 O\n0.594955 0.567148 0.652943 O\n0.942012 0.067148 0.347057 O\n0.594955 0.932852 0.652943 O\n0.204806 0.920280 0.870428 O\n0.334379 0.079720 0.129573 O\n0.204806 0.579720 0.870428 O\n0.334379 0.420280 0.129573 O\n0.455836 0.437928 0.370534 O\n0.085303 0.562072 0.629466 O\n0.455836 0.062072 0.370534 O\n0.085303 0.937928 0.629466 O\n0.650175 0.250000 0.766103 O\n0.884072 0.750000 0.233897 O\n0.135622 0.250000 0.734399 O\n0.401224 0.750000 0.265601 O\n0.898040 0.250000 0.260032 O\n0.638008 0.750000 0.739968 O\n0.387435 0.250000 0.240431 O\n0.147004 0.750000 0.759569 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Nb",
"O"
],
"chemical_system": "Ba-Na-Nb-O",
"density": 5.090958805260729,
"density_atomic": 0.07036203098922109,
"volume": 2615.0467434373427,
"volume_molar": 8.558793251608307,
"formula_full": "Ba16 Na8 Nb40 O120",
"formula_reduced": "Ba2NaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -1613.80908377,
"energy_per_atom": -8.770701542228261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.36908377,
"band_gap": 2.4877,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
},
{
"id": "mp-1205468",
"created_at": "2022-09-04T14:40:57.333654Z",
"structure_string": "Ba8 Nb64 O112\n1.0\n9.584590 -0.000000 0.000000\n0.000000 10.501624 0.000000\n0.000000 0.000000 24.065543\nBa Nb O\n8 64 112\ndirect\n0.006655 0.012199 0.135366 Ba\n0.506655 0.987801 0.364634 Ba\n0.993345 0.487801 0.635366 Ba\n0.493345 0.512199 0.864634 Ba\n0.993345 0.987801 0.864634 Ba\n0.493345 0.012199 0.635366 Ba\n0.006655 0.512199 0.364634 Ba\n0.506655 0.487801 0.135366 Ba\n0.625464 0.075904 0.067074 Nb\n0.125464 0.924096 0.432926 Nb\n0.374536 0.424096 0.567074 Nb\n0.874536 0.575904 0.932926 Nb\n0.374536 0.924096 0.932926 Nb\n0.874536 0.075904 0.567074 Nb\n0.625464 0.575904 0.432926 Nb\n0.125464 0.424096 0.067074 Nb\n0.375763 0.921327 0.066193 Nb\n0.875763 0.078673 0.433807 Nb\n0.624237 0.578673 0.566193 Nb\n0.124237 0.421327 0.933807 Nb\n0.624237 0.078673 0.933807 Nb\n0.124237 0.921327 0.566193 Nb\n0.375763 0.421327 0.433807 Nb\n0.875763 0.578673 0.066193 Nb\n0.376423 0.926426 0.182256 Nb\n0.876423 0.073574 0.317744 Nb\n0.623577 0.573574 0.682256 Nb\n0.123577 0.426426 0.817744 Nb\n0.623577 0.073574 0.817744 Nb\n0.123577 0.926426 0.682256 Nb\n0.376423 0.426426 0.317744 Nb\n0.876423 0.573574 0.182256 Nb\n0.381695 0.161184 0.120380 Nb\n0.881695 0.838816 0.379620 Nb\n0.618305 0.338816 0.620380 Nb\n0.118305 0.661184 0.879620 Nb\n0.618305 0.838816 0.879620 Nb\n0.118305 0.161184 0.620380 Nb\n0.381695 0.661184 0.379620 Nb\n0.881695 0.338816 0.120380 Nb\n0.361739 0.186080 0.253205 Nb\n0.861739 0.813920 0.246795 Nb\n0.638261 0.313920 0.753205 Nb\n0.138261 0.686080 0.746795 Nb\n0.638261 0.813920 0.746795 Nb\n0.138261 0.186080 0.753205 Nb\n0.361739 0.686080 0.246795 Nb\n0.861739 0.313920 0.253205 Nb\n0.116703 0.160922 0.999082 Nb\n0.616703 0.839078 0.500918 Nb\n0.883297 0.339078 0.499082 Nb\n0.383297 0.660922 0.000918 Nb\n0.883297 0.839078 0.000918 Nb\n0.383297 0.160922 0.499082 Nb\n0.116703 0.660922 0.500918 Nb\n0.616703 0.339078 0.999082 Nb\n0.616996 0.835241 0.123794 Nb\n0.116996 0.164759 0.376206 Nb\n0.383004 0.664759 0.623794 Nb\n0.883004 0.335241 0.876206 Nb\n0.383004 0.164759 0.876206 Nb\n0.883004 0.835241 0.623794 Nb\n0.616996 0.335241 0.376206 Nb\n0.116996 0.664759 0.123794 Nb\n0.624060 0.075181 0.182905 Nb\n0.124060 0.924819 0.317095 Nb\n0.375940 0.424819 0.682905 Nb\n0.875940 0.575181 0.817095 Nb\n0.375940 0.924819 0.817095 Nb\n0.875940 0.075181 0.682905 Nb\n0.624060 0.575181 0.317095 Nb\n0.124060 0.424819 0.182905 Nb\n0.492610 0.746763 0.063579 O\n0.992610 0.253237 0.436421 O\n0.507390 0.753237 0.563579 O\n0.007390 0.246763 0.936421 O\n0.507390 0.253237 0.936421 O\n0.007390 0.746763 0.563579 O\n0.492610 0.246763 0.436421 O\n0.992610 0.753237 0.063579 O\n0.750452 0.908840 0.187971 O\n0.250452 0.091160 0.312029 O\n0.249548 0.591160 0.687971 O\n0.749548 0.408840 0.812029 O\n0.249548 0.091160 0.812029 O\n0.749548 0.908840 0.687971 O\n0.750452 0.408840 0.312029 O\n0.250452 0.591160 0.187971 O\n0.490952 0.752578 0.187399 O\n0.990952 0.247422 0.312601 O\n0.509048 0.747422 0.687399 O\n0.009048 0.252578 0.812601 O\n0.509048 0.247422 0.812601 O\n0.009048 0.752578 0.687399 O\n0.490952 0.252578 0.312601 O\n0.990952 0.747422 0.187399 O\n0.756118 0.913627 0.062898 O\n0.256118 0.086373 0.437102 O\n0.243882 0.586373 0.562898 O\n0.743882 0.413627 0.937102 O\n0.243882 0.086373 0.937102 O\n0.743882 0.913627 0.562898 O\n0.756118 0.413627 0.437102 O\n0.256118 0.586373 0.062898 O\n0.239801 0.847448 0.124472 O\n0.739801 0.152552 0.375528 O\n0.760199 0.652552 0.624472 O\n0.260199 0.347448 0.875528 O\n0.760199 0.152552 0.875528 O\n0.260199 0.847448 0.624472 O\n0.239801 0.347448 0.375528 O\n0.739801 0.652552 0.124472 O\n0.755889 0.158086 0.125131 O\n0.255889 0.841914 0.374869 O\n0.244111 0.341914 0.625131 O\n0.744111 0.658086 0.874869 O\n0.244111 0.841914 0.874869 O\n0.744111 0.158086 0.625131 O\n0.755889 0.658086 0.374869 O\n0.255889 0.341914 0.125131 O\n0.487402 0.017457 0.246870 O\n0.987402 0.982543 0.253130 O\n0.512598 0.482543 0.746870 O\n0.012598 0.517457 0.753130 O\n0.512598 0.982543 0.753130 O\n0.012598 0.017457 0.746870 O\n0.487402 0.517457 0.253130 O\n0.987402 0.482543 0.246870 O\n0.493332 0.238189 0.188707 O\n0.993332 0.761811 0.311293 O\n0.506668 0.261811 0.688707 O\n0.006668 0.738189 0.811293 O\n0.506668 0.761811 0.811293 O\n0.006668 0.238189 0.688707 O\n0.493332 0.738189 0.311293 O\n0.993332 0.261811 0.188707 O\n0.754374 0.162645 0.248533 O\n0.254374 0.837355 0.251467 O\n0.245626 0.337355 0.748533 O\n0.745626 0.662645 0.751467 O\n0.245626 0.837355 0.751467 O\n0.745626 0.162645 0.748533 O\n0.754374 0.662645 0.251467 O\n0.254374 0.337355 0.248533 O\n0.500000 -0.000000 0.000000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.507132 0.252931 0.062404 O\n0.007132 0.747069 0.437596 O\n0.492868 0.247069 0.562404 O\n0.992868 0.752931 0.937596 O\n0.492868 0.747069 0.937596 O\n0.992868 0.252931 0.562404 O\n0.507132 0.752931 0.437596 O\n0.007132 0.247069 0.062404 O\n0.730187 0.181520 0.000403 O\n0.230187 0.818480 0.499597 O\n0.269813 0.318480 0.500403 O\n0.769813 0.681520 0.999597 O\n0.269813 0.818480 0.999597 O\n0.769813 0.181520 0.500403 O\n0.730187 0.681520 0.499597 O\n0.230187 0.318480 0.000403 O\n0.241246 0.085255 0.061710 O\n0.741246 0.914745 0.438290 O\n0.758754 0.414745 0.561710 O\n0.258754 0.585255 0.938290 O\n0.758754 0.914745 0.938290 O\n0.258754 0.085255 0.561710 O\n0.241246 0.585255 0.438290 O\n0.741246 0.414745 0.061710 O\n0.257987 0.094129 0.188100 O\n0.757987 0.905871 0.311900 O\n0.742013 0.405871 0.688100 O\n0.242013 0.594129 0.811900 O\n0.742013 0.905871 0.811900 O\n0.242013 0.094129 0.688100 O\n0.257987 0.594129 0.311900 O\n0.757987 0.405871 0.188100 O\n-0.000000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.057682635726313,
"density_atomic": 0.07596125881752863,
"volume": 2422.287398396044,
"volume_molar": 7.9279106925625955,
"formula_full": "Ba8 Nb64 O112",
"formula_reduced": "BaNb8O14",
"formula_anonymous": "AB8C14",
"energy": -1742.82485059,
"energy_per_atom": -9.471874187989131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1665.88085059,
"band_gap": 0.3046000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.474000Z",
"spacegroup": 61
},
{
"id": "mp-1194852",
"created_at": "2022-09-04T14:41:32.061862Z",
"structure_string": "Na8 Cd8 P24 H64 O80\n1.0\n-9.492976 0.000000 0.000000\n-0.000000 0.000000 -15.190080\n0.000000 -15.538320 0.000000\nNa Cd P H O\n8 8 24 64 80\ndirect\n0.944085 0.940813 0.348805 Na\n0.444085 0.059187 0.151195 Na\n0.055915 0.559187 0.848805 Na\n0.555915 0.440813 0.651195 Na\n0.055915 0.059187 0.651195 Na\n0.555915 0.940813 0.848805 Na\n0.944085 0.440813 0.151195 Na\n0.444085 0.559187 0.348805 Na\n0.052988 0.045557 0.157397 Cd\n0.552988 0.954443 0.342603 Cd\n0.947012 0.454443 0.657397 Cd\n0.447012 0.545557 0.842603 Cd\n0.947012 0.954443 0.842603 Cd\n0.447012 0.045557 0.657397 Cd\n0.052988 0.545557 0.342603 Cd\n0.552988 0.454443 0.157397 Cd\n0.264684 0.011770 0.466703 P\n0.764684 0.988230 0.033297 P\n0.735316 0.488230 0.966703 P\n0.235316 0.511770 0.533297 P\n0.735316 0.988230 0.533297 P\n0.235316 0.011770 0.966703 P\n0.264684 0.511770 0.033297 P\n0.764684 0.488230 0.466703 P\n0.759335 0.121524 0.273049 P\n0.259335 0.878476 0.226951 P\n0.240665 0.378476 0.773049 P\n0.740665 0.621524 0.726951 P\n0.240665 0.878476 0.726951 P\n0.740665 0.121524 0.773049 P\n0.759335 0.621524 0.226951 P\n0.259335 0.378476 0.273049 P\n0.033490 0.743864 0.466662 P\n0.533490 0.256136 0.033338 P\n0.966510 0.756136 0.966662 P\n0.466510 0.243864 0.533338 P\n0.966510 0.256136 0.533338 P\n0.466510 0.743864 0.966662 P\n0.033490 0.243864 0.033338 P\n0.533490 0.756136 0.466662 P\n0.246883 0.922159 0.446699 H\n0.746883 0.077841 0.053301 H\n0.753117 0.577841 0.946699 H\n0.253117 0.422159 0.553301 H\n0.753117 0.077841 0.553301 H\n0.253117 0.922159 0.946699 H\n0.246883 0.422159 0.053301 H\n0.746883 0.577841 0.446699 H\n0.758759 0.162502 0.354251 H\n0.258759 0.837498 0.145749 H\n0.241241 0.337498 0.854251 H\n0.741241 0.662502 0.645749 H\n0.241241 0.837498 0.645749 H\n0.741241 0.162502 0.854251 H\n0.758759 0.662502 0.145749 H\n0.258759 0.337498 0.354251 H\n0.181610 0.742440 0.459735 H\n0.681610 0.257560 0.040265 H\n0.818390 0.757560 0.959735 H\n0.318390 0.242440 0.540265 H\n0.818390 0.257560 0.540265 H\n0.318390 0.742440 0.959735 H\n0.181610 0.242440 0.040265 H\n0.681610 0.757560 0.459735 H\n0.080647 0.101744 0.467069 H\n0.580647 0.898256 0.032931 H\n0.919353 0.398256 0.967069 H\n0.419353 0.601744 0.532931 H\n0.919353 0.898256 0.532931 H\n0.419353 0.101744 0.967069 H\n0.080647 0.601744 0.032931 H\n0.580647 0.398256 0.467069 H\n0.850081 0.198919 0.165501 H\n0.350081 0.801081 0.334499 H\n0.149919 0.301081 0.665501 H\n0.649919 0.698919 0.834499 H\n0.149919 0.801081 0.834499 H\n0.649919 0.198919 0.665501 H\n0.850081 0.698919 0.334499 H\n0.350081 0.301081 0.165501 H\n0.038354 0.645716 0.570409 H\n0.538354 0.354284 0.929591 H\n0.961646 0.854284 0.070409 H\n0.461646 0.145716 0.429591 H\n0.961646 0.354284 0.429591 H\n0.461646 0.645716 0.070409 H\n0.038354 0.145716 0.929591 H\n0.538354 0.854284 0.570409 H\n0.734550 0.815272 0.265756 H\n0.234550 0.184728 0.234244 H\n0.265450 0.684728 0.765756 H\n0.765450 0.315272 0.734244 H\n0.265450 0.184728 0.734244 H\n0.765450 0.815272 0.765756 H\n0.734550 0.315272 0.234244 H\n0.234550 0.684728 0.265756 H\n0.736503 0.898513 0.204053 H\n0.236503 0.101487 0.295947 H\n0.263497 0.601487 0.704053 H\n0.763497 0.398513 0.795947 H\n0.263497 0.101487 0.795947 H\n0.763497 0.898513 0.704053 H\n0.736503 0.398513 0.295947 H\n0.236503 0.601487 0.204053 H\n0.126138 0.055280 0.427092 O\n0.626138 0.944720 0.072908 O\n0.873862 0.444720 0.927092 O\n0.373862 0.555280 0.572908 O\n0.873862 0.944720 0.572908 O\n0.373862 0.055280 0.927092 O\n0.126138 0.555280 0.072908 O\n0.626138 0.444720 0.427092 O\n0.394719 0.044586 0.417674 O\n0.894719 0.955414 0.082326 O\n0.605281 0.455414 0.917674 O\n0.105281 0.544586 0.582326 O\n0.605281 0.955414 0.582326 O\n0.105281 0.044586 0.917674 O\n0.394719 0.544586 0.082326 O\n0.894719 0.455414 0.417674 O\n0.266086 0.024592 0.563707 O\n0.766086 0.975408 0.936293 O\n0.733914 0.475408 0.063707 O\n0.233914 0.524592 0.436293 O\n0.733914 0.975408 0.436293 O\n0.233914 0.024592 0.063707 O\n0.266086 0.524592 0.936293 O\n0.766086 0.475408 0.563707 O\n0.766545 0.203088 0.207472 O\n0.266545 0.796912 0.292528 O\n0.233455 0.296912 0.707472 O\n0.733455 0.703088 0.792528 O\n0.233455 0.796912 0.792528 O\n0.733455 0.203088 0.707472 O\n0.766545 0.703088 0.292528 O\n0.266545 0.296912 0.207472 O\n0.892049 0.066217 0.264414 O\n0.392049 0.933783 0.235586 O\n0.107951 0.433783 0.764414 O\n0.607951 0.566217 0.735586 O\n0.107951 0.933783 0.735586 O\n0.607951 0.066217 0.764414 O\n0.892049 0.566217 0.235586 O\n0.392049 0.433783 0.264414 O\n0.619538 0.074320 0.260374 O\n0.119538 0.925680 0.239626 O\n0.380462 0.425680 0.760374 O\n0.880462 0.574320 0.739626 O\n0.380462 0.925680 0.739626 O\n0.880462 0.074320 0.760374 O\n0.619538 0.574320 0.239626 O\n0.119538 0.425680 0.260374 O\n0.000844 0.707118 0.560327 O\n0.500844 0.292882 0.939673 O\n0.999156 0.792882 0.060327 O\n0.499156 0.207118 0.439673 O\n0.999156 0.292882 0.439673 O\n0.499156 0.707118 0.060327 O\n0.000844 0.207118 0.939673 O\n0.500844 0.792882 0.560327 O\n0.980132 0.837772 0.461862 O\n0.480131 0.162228 0.038138 O\n0.019869 0.662228 0.961862 O\n0.519868 0.337772 0.538138 O\n0.019869 0.162228 0.538138 O\n0.519868 0.837772 0.961862 O\n0.980132 0.337772 0.038138 O\n0.480131 0.662228 0.461862 O\n0.976580 0.681982 0.396475 O\n0.476580 0.318018 0.103525 O\n0.023420 0.818018 0.896475 O\n0.523420 0.181982 0.603525 O\n0.023420 0.318018 0.603525 O\n0.523420 0.681982 0.896475 O\n0.976580 0.181982 0.103525 O\n0.476580 0.818018 0.396475 O\n0.738272 0.880482 0.264496 O\n0.238272 0.119518 0.235504 O\n0.261728 0.619518 0.764496 O\n0.761728 0.380482 0.735504 O\n0.261728 0.119518 0.735504 O\n0.761728 0.880482 0.764496 O\n0.738272 0.380482 0.235504 O\n0.238272 0.619518 0.264496 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-Na-O-P",
"density": 2.35008649749782,
"density_atomic": 0.08212044948658581,
"volume": 2240.6112137763685,
"volume_molar": 7.333302237932469,
"formula_full": "Na8 Cd8 P24 H64 O80",
"formula_reduced": "NaCdP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1078.69727945,
"energy_per_atom": -5.862485214402174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.7372794499998,
"band_gap": 4.9967,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.687000Z",
"spacegroup": 61
},
{
"id": "mp-698375",
"created_at": "2022-09-04T14:41:28.724243Z",
"structure_string": "Cu8 H96 C40 S32 N8\n1.0\n14.168328 0.000000 0.000000\n0.000000 14.168328 0.000000\n0.000000 0.000000 11.490212\nCu H C S N\n8 96 40 32 8\ndirect\n0.414970 0.439949 0.416575 Cu\n0.914970 0.060051 0.083425 Cu\n0.585030 0.560051 0.416575 Cu\n0.085030 0.939949 0.083425 Cu\n0.439949 0.585030 0.583425 Cu\n0.060051 0.085030 0.916575 Cu\n0.560051 0.414970 0.583425 Cu\n0.939949 0.914970 0.916575 Cu\n0.038828 0.766100 0.363822 H\n0.538828 0.733900 0.136178 H\n0.961172 0.233900 0.363822 H\n0.461172 0.266100 0.136178 H\n0.766100 0.961172 0.636178 H\n0.733900 0.461172 0.863822 H\n0.233900 0.038828 0.636178 H\n0.266100 0.538828 0.863822 H\n0.943600 0.850551 0.364540 H\n0.443600 0.649449 0.135460 H\n0.056400 0.149449 0.364540 H\n0.556400 0.350551 0.135460 H\n0.850551 0.056400 0.635460 H\n0.649449 0.556400 0.864540 H\n0.149449 0.943600 0.635460 H\n0.350551 0.443600 0.864540 H\n0.003183 0.820484 0.498921 H\n0.503183 0.679516 0.001079 H\n0.996817 0.179516 0.498921 H\n0.496817 0.320484 0.001079 H\n0.820484 0.996817 0.501079 H\n0.679516 0.496817 0.998921 H\n0.179516 0.003183 0.501079 H\n0.320484 0.503183 0.998921 H\n0.978954 0.669469 0.588751 H\n0.478954 0.830531 0.911249 H\n0.021046 0.330531 0.588751 H\n0.521046 0.169469 0.911249 H\n0.669469 0.021046 0.411249 H\n0.830531 0.521046 0.088751 H\n0.330531 0.978954 0.411249 H\n0.169469 0.478954 0.088751 H\n0.910473 0.580402 0.513170 H\n0.410473 0.919598 0.986830 H\n0.089527 0.419598 0.513170 H\n0.589527 0.080402 0.986830 H\n0.580402 0.089527 0.486830 H\n0.919598 0.589527 0.013170 H\n0.419598 0.910473 0.486830 H\n0.080402 0.410473 0.013170 H\n0.023241 0.619024 0.456897 H\n0.523241 0.880976 0.043103 H\n0.976759 0.380976 0.456897 H\n0.476759 0.119024 0.043103 H\n0.619024 0.976759 0.543103 H\n0.880976 0.476759 0.956897 H\n0.380976 0.023241 0.543103 H\n0.119024 0.523241 0.956897 H\n0.793409 0.808125 0.456536 H\n0.293409 0.691875 0.043464 H\n0.206591 0.191875 0.456536 H\n0.706591 0.308125 0.043464 H\n0.808125 0.206591 0.543464 H\n0.691875 0.706591 0.956536 H\n0.191875 0.793409 0.543464 H\n0.308125 0.293409 0.956536 H\n0.778343 0.692077 0.515419 H\n0.278343 0.807923 0.984581 H\n0.221657 0.307923 0.515419 H\n0.721657 0.192077 0.984581 H\n0.692077 0.221657 0.484581 H\n0.807923 0.721657 0.015419 H\n0.307923 0.778343 0.484581 H\n0.192077 0.278343 0.015419 H\n0.853808 0.774841 0.589567 H\n0.353808 0.725159 0.910433 H\n0.146192 0.225159 0.589567 H\n0.646192 0.274841 0.910433 H\n0.774841 0.146192 0.410433 H\n0.725159 0.646192 0.089567 H\n0.225159 0.853808 0.410433 H\n0.274841 0.353808 0.089567 H\n0.934184 0.642231 0.277089 H\n0.434184 0.857769 0.222911 H\n0.065816 0.357769 0.277089 H\n0.565816 0.142231 0.222911 H\n0.642231 0.065816 0.722911 H\n0.857769 0.565816 0.777089 H\n0.357769 0.934184 0.722911 H\n0.142231 0.434184 0.777089 H\n0.818722 0.626682 0.340197 H\n0.318722 0.873318 0.159803 H\n0.181278 0.373318 0.340197 H\n0.681278 0.126682 0.159803 H\n0.626682 0.181278 0.659803 H\n0.873318 0.681278 0.840197 H\n0.373318 0.818722 0.659803 H\n0.126682 0.318722 0.840197 H\n0.848246 0.735664 0.269322 H\n0.348246 0.764336 0.230678 H\n0.151754 0.264336 0.269322 H\n0.651754 0.235664 0.230678 H\n0.735664 0.151754 0.730678 H\n0.764336 0.651754 0.769322 H\n0.264336 0.848246 0.730678 H\n0.235664 0.348246 0.769322 H\n0.249277 0.569119 0.321973 C\n0.749277 0.930881 0.178027 C\n0.750723 0.430881 0.321973 C\n0.250723 0.069119 0.178027 C\n0.569119 0.750723 0.678027 C\n0.930881 0.250723 0.821973 C\n0.430881 0.249277 0.678027 C\n0.069119 0.749277 0.821973 C\n0.979351 0.794682 0.413818 C\n0.479351 0.705318 0.086182 C\n0.020649 0.205318 0.413818 C\n0.520649 0.294682 0.086182 C\n0.794682 0.020649 0.586182 C\n0.705318 0.520649 0.913818 C\n0.205318 0.979351 0.586182 C\n0.294682 0.479351 0.913818 C\n0.959299 0.639954 0.503697 C\n0.459299 0.860046 0.996303 C\n0.040701 0.360046 0.503697 C\n0.540701 0.139954 0.996303 C\n0.639954 0.040701 0.496303 C\n0.860046 0.540701 0.003697 C\n0.360046 0.959299 0.496303 C\n0.139954 0.459299 0.003697 C\n0.827809 0.751006 0.504770 C\n0.327809 0.748994 0.995230 C\n0.172191 0.248994 0.504770 C\n0.672191 0.251006 0.995230 C\n0.751006 0.172191 0.495230 C\n0.748994 0.672191 0.004770 C\n0.248994 0.827809 0.495230 C\n0.251006 0.327809 0.004770 C\n0.875500 0.676848 0.321474 C\n0.375500 0.823152 0.178526 C\n0.124500 0.323152 0.321474 C\n0.624500 0.176848 0.178526 C\n0.676848 0.124500 0.678526 C\n0.823152 0.624500 0.821474 C\n0.323152 0.875500 0.678526 C\n0.176848 0.375500 0.821474 C\n0.343472 0.508932 0.265891 S\n0.843472 0.991068 0.234109 S\n0.656528 0.491068 0.265891 S\n0.156528 0.008932 0.234109 S\n0.508932 0.656528 0.734109 S\n0.991068 0.156528 0.765891 S\n0.491068 0.343472 0.734109 S\n0.008932 0.843472 0.765891 S\n0.317508 0.487419 0.562749 S\n0.817508 0.012581 0.937251 S\n0.682492 0.512581 0.562749 S\n0.182492 0.987419 0.937251 S\n0.487419 0.682492 0.437251 S\n0.012581 0.182492 0.062749 S\n0.512581 0.317508 0.437251 S\n0.987419 0.817508 0.062749 S\n0.221388 0.569138 0.470194 S\n0.721388 0.930862 0.029806 S\n0.778612 0.430862 0.470194 S\n0.278612 0.069138 0.029806 S\n0.569138 0.778612 0.529806 S\n0.930862 0.278612 0.970194 S\n0.430862 0.221388 0.529806 S\n0.069138 0.721388 0.970194 S\n0.172560 0.636354 0.245540 S\n0.672560 0.863646 0.254460 S\n0.827440 0.363646 0.245540 S\n0.327440 0.136354 0.254460 S\n0.636354 0.827440 0.754460 S\n0.863646 0.327440 0.745540 S\n0.363646 0.172560 0.754460 S\n0.136354 0.672560 0.745540 S\n0.910570 0.715898 0.435479 N\n0.410570 0.784102 0.064521 N\n0.089430 0.284102 0.435479 N\n0.589430 0.215898 0.064521 N\n0.715898 0.089430 0.564521 N\n0.784102 0.589430 0.935479 N\n0.284102 0.910570 0.564521 N\n0.215898 0.410570 0.935479 N\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
"density": 1.6008788004108798,
"density_atomic": 0.07977238501515947,
"volume": 2306.562602647943,
"volume_molar": 7.549154709183621,
"formula_full": "Cu8 H96 C40 S32 N8",
"formula_reduced": "CuH12C5S4N",
"formula_anonymous": "ABC4D5E12",
"energy": -964.3080814800002,
"energy_per_atom": -5.240804790652175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -945.32408148,
"band_gap": 1.6568999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.332000Z",
"spacegroup": 114
},
{
"id": "mp-29292",
"created_at": "2022-09-04T14:47:45.581003Z",
"structure_string": "B80 H104\n1.0\n-6.064986 6.064986 11.886938\n6.064986 -6.064986 11.886938\n6.064986 6.064986 -11.886938\nB H\n80 104\ndirect\n0.576163 0.935240 0.867953 B\n0.067287 0.708209 0.132047 B\n0.458209 0.826163 0.140922 B\n0.685240 0.317287 0.859078 B\n0.958209 0.817287 0.632047 B\n0.567287 0.435240 0.359078 B\n0.076163 0.208209 0.640922 B\n0.185240 0.326163 0.367953 B\n0.632877 0.869056 0.959559 B\n0.909497 0.673317 0.040441 B\n0.423317 0.882876 0.263820 B\n0.619056 0.159497 0.736180 B\n0.923317 0.659497 0.540441 B\n0.409497 0.369056 0.236180 B\n0.132877 0.173317 0.763820 B\n0.119056 0.382876 0.459559 B\n0.528632 0.724735 0.812837 B\n0.911899 0.715795 0.187163 B\n0.465795 0.778632 0.303896 B\n0.474735 0.161899 0.696104 B\n0.965795 0.661899 0.687163 B\n0.411899 0.224735 0.196104 B\n0.028632 0.215795 0.803896 B\n0.974735 0.278632 0.312837 B\n0.350068 0.726051 0.693798 B\n0.032253 0.656270 0.306202 B\n0.406270 0.600068 0.124017 B\n0.476051 0.282253 0.875983 B\n0.906270 0.782253 0.806202 B\n0.532253 0.226051 0.375983 B\n0.850068 0.156270 0.624017 B\n0.976051 0.100068 0.193798 B\n0.310686 0.872198 0.746032 B\n0.126166 0.564654 0.253968 B\n0.314654 0.560686 0.938488 B\n0.622198 0.376166 0.061512 B\n0.814654 0.876166 0.753968 B\n0.626166 0.372198 0.561512 B\n0.810686 0.064654 0.438488 B\n0.122198 0.060686 0.246032 B\n0.398861 0.936600 0.750302 B\n0.186297 0.648559 0.249698 B\n0.398559 0.648861 0.962262 B\n0.686600 0.436297 0.037738 B\n0.898559 0.936297 0.749698 B\n0.686297 0.436600 0.537738 B\n0.898861 0.148559 0.462262 B\n0.186600 0.148861 0.250302 B\n0.587546 0.776146 0.775239 B\n0.000907 0.812306 0.224761 B\n0.562306 0.837546 0.311399 B\n0.526146 0.250907 0.688601 B\n0.062306 0.750907 0.724761 B\n0.500907 0.276146 0.188601 B\n0.087546 0.312306 0.811399 B\n0.026146 0.337546 0.275239 B\n0.433556 0.690971 0.631875 B\n0.059096 0.801681 0.368125 B\n0.551681 0.683556 0.242584 B\n0.440971 0.309096 0.757416 B\n0.051681 0.809096 0.868125 B\n0.559096 0.190971 0.257416 B\n0.933556 0.301681 0.742584 B\n0.940971 0.183556 0.131875 B\n0.315052 0.777929 0.592806 B\n0.185124 0.722246 0.407194 B\n0.472246 0.565052 0.037122 B\n0.527929 0.435124 0.962878 B\n0.972246 0.935124 0.907194 B\n0.685124 0.277929 0.462878 B\n0.815052 0.222246 0.537122 B\n0.027929 0.065052 0.092806 B\n0.463559 0.822690 0.666044 B\n0.156645 0.797514 0.333956 B\n0.547514 0.713559 0.140869 B\n0.572690 0.406645 0.859131 B\n0.047514 0.906645 0.833956 B\n0.656645 0.322690 0.359131 B\n0.963559 0.297514 0.640869 B\n0.072690 0.213559 0.166044 B\n0.586861 0.971522 0.985291 H\n0.986231 0.601570 0.014709 H\n0.351570 0.836861 0.115339 H\n0.721522 0.236231 0.884661 H\n0.851570 0.736231 0.514709 H\n0.486231 0.471522 0.384661 H\n0.086861 0.101570 0.615339 H\n0.221522 0.336861 0.485291 H\n0.552969 0.826115 0.946315 H\n0.879800 0.606654 0.053685 H\n0.356654 0.802969 0.226854 H\n0.576115 0.129800 0.773146 H\n0.856654 0.629800 0.553685 H\n0.379800 0.326115 0.273146 H\n0.052969 0.106654 0.726854 H\n0.076115 0.302969 0.446315 H\n0.368338 0.827071 0.823275 H\n0.003795 0.545063 0.176725 H\n0.295063 0.618338 0.041267 H\n0.577071 0.253795 0.958733 H\n0.795063 0.753795 0.676725 H\n0.503795 0.327071 0.458733 H\n0.868338 0.045063 0.541267 H\n0.077071 0.118338 0.323275 H\n0.403056 0.972137 0.862772 H\n0.109364 0.540284 0.137228 H\n0.290284 0.653056 0.930920 H\n0.722137 0.359364 0.069080 H\n0.790284 0.859364 0.637228 H\n0.609364 0.472137 0.569080 H\n0.903056 0.040284 0.430920 H\n0.222137 0.153056 0.362772 H\n0.643207 0.016506 0.925391 H\n0.091116 0.717816 0.074609 H\n0.467816 0.893207 0.126701 H\n0.766506 0.341116 0.873299 H\n0.967816 0.841116 0.574609 H\n0.591116 0.516506 0.373299 H\n0.143207 0.217816 0.626701 H\n0.266506 0.393207 0.425391 H\n0.731778 0.901243 0.080255 H\n0.820987 0.651522 0.919745 H\n0.401522 0.981778 0.330535 H\n0.651243 0.070987 0.669465 H\n0.901522 0.570987 0.419745 H\n0.661941 0.733275 0.754903 H\n0.320987 0.401243 0.169465 H\n0.151243 0.481778 0.580255 H\n0.559526 0.647482 0.828515 H\n0.818967 0.731011 0.171485 H\n0.481011 0.809526 0.412044 H\n0.397482 0.068967 0.587956 H\n0.981011 0.568967 0.671485 H\n0.318967 0.147482 0.087956 H\n0.059526 0.231011 0.912044 H\n0.897482 0.309526 0.328515 H\n0.285198 0.649703 0.646425 H\n0.003278 0.638773 0.353575 H\n0.388773 0.535198 0.135495 H\n0.399703 0.253278 0.864505 H\n0.888773 0.753278 0.853575 H\n0.503278 0.149703 0.364505 H\n0.785198 0.138773 0.635495 H\n0.899703 0.035198 0.146425 H\n0.226747 0.908251 0.748490 H\n0.159761 0.478257 0.251510 H\n0.228257 0.476747 0.818495 H\n0.658251 0.409761 0.181505 H\n0.728257 0.909761 0.751510 H\n0.659761 0.408251 0.681505 H\n0.726747 0.978257 0.318495 H\n0.158251 0.976747 0.248490 H\n0.369370 0.019114 0.744136 H\n0.274978 0.625233 0.255864 H\n0.375233 0.619370 0.850256 H\n0.769114 0.524978 0.149744 H\n0.875233 0.024978 0.755864 H\n0.774978 0.519114 0.649744 H\n0.869370 0.125233 0.350256 H\n0.269114 0.119370 0.244136 H\n0.076855 0.217373 0.089814 H\n0.967373 0.377558 0.640517 H\n0.737041 0.326855 0.359483 H\n0.127558 0.987041 0.910186 H\n0.576855 0.487041 0.859483 H\n0.627558 0.717373 0.140517 H\n0.237041 0.877558 0.410186 H\n0.467373 0.826855 0.589814 H\n0.833605 0.161611 0.026141 H\n0.911611 0.385471 0.828007 H\n0.557464 0.083605 0.171993 H\n0.135471 0.807464 0.973859 H\n0.333605 0.307464 0.671993 H\n0.635471 0.661611 0.328007 H\n0.057464 0.885471 0.473859 H\n0.411611 0.583605 0.526141 H\n0.983275 0.411941 0.254903 H\n0.161941 0.407038 0.928666 H\n0.478372 0.233275 0.071334 H\n0.157038 0.728372 0.745097 H\n0.483275 0.228372 0.571334 H\n0.657038 0.911941 0.428666 H\n0.978372 0.907038 0.245097 H\n0.231778 0.151522 0.830535 H\n",
"nsites": 184,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.9206604319943807,
"density_atomic": 0.10520302526211021,
"volume": 1748.999133262275,
"volume_molar": 5.7243037878388146,
"formula_full": "B80 H104",
"formula_reduced": "B10H13",
"formula_anonymous": "A10B13",
"energy": -920.80085416,
"energy_per_atom": -5.004352468260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.18485416,
"band_gap": 3.3318000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.797000Z",
"spacegroup": 110
},
{
"id": "mp-1205023",
"created_at": "2022-09-04T14:47:41.987723Z",
"structure_string": "Sr32 Mn16 Bi32 O104\n1.0\n0.000000 -5.532395 0.000000\n-22.224361 0.000000 0.000000\n0.000000 0.000000 -23.774908\nSr Mn Bi O\n32 16 32 104\ndirect\n0.754255 0.383276 0.681102 Sr\n0.254255 0.616724 0.318898 Sr\n0.254255 0.116724 0.181102 Sr\n0.754255 0.883276 0.818898 Sr\n0.247640 0.262656 0.667281 Sr\n0.747640 0.737344 0.332719 Sr\n0.747640 0.237344 0.167281 Sr\n0.247640 0.762656 0.832719 Sr\n0.747042 0.130926 0.648966 Sr\n0.247042 0.869074 0.351034 Sr\n0.247042 0.369074 0.148966 Sr\n0.747042 0.630926 0.851034 Sr\n0.244824 0.990156 0.646839 Sr\n0.744824 0.009844 0.353161 Sr\n0.744824 0.509844 0.146839 Sr\n0.244824 0.490156 0.853161 Sr\n0.749404 0.861505 0.666621 Sr\n0.249404 0.138495 0.333379 Sr\n0.249404 0.638495 0.166621 Sr\n0.749404 0.361505 0.833379 Sr\n0.253416 0.739042 0.680704 Sr\n0.753416 0.260958 0.319296 Sr\n0.753416 0.760958 0.180704 Sr\n0.253416 0.239042 0.819296 Sr\n0.751603 0.619296 0.691470 Sr\n0.251603 0.380704 0.308530 Sr\n0.251603 0.880704 0.191470 Sr\n0.751603 0.119296 0.808530 Sr\n0.251882 0.502139 0.691989 Sr\n0.751882 0.497861 0.308011 Sr\n0.751882 0.997861 0.191989 Sr\n0.251882 0.002139 0.808011 Sr\n0.251269 0.373513 0.761822 Mn\n0.751269 0.626487 0.238178 Mn\n0.751269 0.126487 0.261822 Mn\n0.251269 0.873513 0.738178 Mn\n0.749621 0.248973 0.741579 Mn\n0.249621 0.751027 0.258421 Mn\n0.249621 0.251027 0.241579 Mn\n0.749621 0.748973 0.758421 Mn\n0.248517 0.124834 0.724778 Mn\n0.748517 0.875166 0.275222 Mn\n0.748517 0.375166 0.224778 Mn\n0.248517 0.624834 0.775222 Mn\n0.748208 0.997178 0.723387 Mn\n0.248208 0.002822 0.276613 Mn\n0.248208 0.502822 0.223387 Mn\n0.748208 0.497178 0.776613 Mn\n0.276551 0.391527 0.566280 Bi\n0.776551 0.608473 0.433720 Bi\n0.776551 0.108473 0.066280 Bi\n0.276551 0.891527 0.933720 Bi\n0.728384 0.272325 0.557473 Bi\n0.228384 0.727675 0.442527 Bi\n0.228384 0.227675 0.057473 Bi\n0.728384 0.772325 0.942527 Bi\n0.259893 0.128705 0.553898 Bi\n0.759893 0.871295 0.446102 Bi\n0.759893 0.371295 0.053898 Bi\n0.259893 0.628705 0.946102 Bi\n0.753840 0.997795 0.551523 Bi\n0.253840 0.002204 0.448477 Bi\n0.253840 0.502205 0.051523 Bi\n0.753840 0.497796 0.948477 Bi\n0.231461 0.850614 0.556260 Bi\n0.731461 0.149386 0.443740 Bi\n0.731461 0.649386 0.056260 Bi\n0.231461 0.350614 0.943740 Bi\n0.774528 0.731125 0.567819 Bi\n0.274528 0.268875 0.432181 Bi\n0.274528 0.768875 0.067819 Bi\n0.774528 0.231125 0.932181 Bi\n0.231359 0.616621 0.574382 Bi\n0.731359 0.383379 0.425618 Bi\n0.731359 0.883379 0.074382 Bi\n0.231359 0.116621 0.925618 Bi\n0.730228 0.503859 0.573677 Bi\n0.230228 0.496141 0.426323 Bi\n0.230228 0.996141 0.073677 Bi\n0.730228 0.003859 0.926323 Bi\n0.661134 0.400631 0.572246 O\n0.161134 0.599369 0.427754 O\n0.161134 0.099369 0.072246 O\n0.661134 0.900631 0.927754 O\n0.344449 0.292898 0.560152 O\n0.844449 0.707102 0.439848 O\n0.844449 0.207102 0.060152 O\n0.344449 0.792898 0.939848 O\n0.660553 0.179145 0.548660 O\n0.160553 0.820855 0.451340 O\n0.160553 0.320855 0.048660 O\n0.660553 0.679145 0.951340 O\n0.989575 0.062828 0.582944 O\n0.489575 0.937172 0.417056 O\n0.489575 0.437172 0.082944 O\n0.989575 0.562828 0.917056 O\n0.487263 0.060594 0.584831 O\n0.987263 0.939406 0.415169 O\n0.987263 0.439406 0.084831 O\n0.487263 0.560594 0.915169 O\n0.163939 0.942926 0.546061 O\n0.663939 0.057074 0.453939 O\n0.663939 0.557074 0.046061 O\n0.163939 0.442926 0.953939 O\n0.849629 0.828183 0.566073 O\n0.349629 0.171817 0.433927 O\n0.349629 0.671817 0.066073 O\n0.849629 0.328183 0.933927 O\n0.159445 0.719476 0.572915 O\n0.659445 0.280524 0.427085 O\n0.659445 0.780524 0.072915 O\n0.159445 0.219476 0.927085 O\n0.842718 0.610206 0.579221 O\n0.342718 0.389794 0.420779 O\n0.342718 0.889794 0.079221 O\n0.842718 0.110206 0.920779 O\n0.340789 0.509623 0.579270 O\n0.840789 0.490377 0.420730 O\n0.840789 0.990377 0.079270 O\n0.340789 0.009623 0.920730 O\n0.227296 0.385249 0.653952 O\n0.727296 0.614751 0.346048 O\n0.727296 0.114751 0.153952 O\n0.227296 0.885249 0.846048 O\n0.763520 0.266730 0.646760 O\n0.263520 0.733270 0.353240 O\n0.263520 0.233270 0.146760 O\n0.763520 0.766730 0.853240 O\n0.231991 0.156702 0.638634 O\n0.731991 0.843298 0.361366 O\n0.731991 0.343298 0.138634 O\n0.231991 0.656702 0.861366 O\n0.733013 0.967991 0.638221 O\n0.233013 0.032009 0.361779 O\n0.233013 0.532009 0.138221 O\n0.733013 0.467991 0.861779 O\n0.264410 0.857703 0.649423 O\n0.764410 0.142297 0.350577 O\n0.764410 0.642297 0.149423 O\n0.264410 0.357703 0.850577 O\n0.727502 0.734454 0.656571 O\n0.227502 0.265546 0.343429 O\n0.227502 0.765546 0.156571 O\n0.727502 0.234454 0.843429 O\n0.271109 0.618159 0.662722 O\n0.771109 0.381841 0.337278 O\n0.771109 0.881841 0.162722 O\n0.271109 0.118159 0.837278 O\n0.771617 0.502460 0.661674 O\n0.271617 0.497540 0.338326 O\n0.271617 0.997540 0.161674 O\n0.771617 0.002460 0.838326 O\n0.008656 0.437794 0.762562 O\n0.508656 0.562206 0.237438 O\n0.508656 0.062206 0.262562 O\n0.008656 0.937794 0.737438 O\n0.507379 0.433809 0.758383 O\n0.007379 0.566191 0.241617 O\n0.007379 0.066191 0.258383 O\n0.507379 0.933809 0.741617 O\n0.993083 0.313075 0.751180 O\n0.493083 0.686925 0.248820 O\n0.493083 0.186925 0.251180 O\n0.993083 0.813075 0.748820 O\n0.492592 0.309644 0.748419 O\n0.992592 0.690356 0.251581 O\n0.992592 0.190356 0.248419 O\n0.492592 0.809644 0.751581 O\n0.007500 0.188627 0.741359 O\n0.507500 0.811373 0.258641 O\n0.507500 0.311373 0.241359 O\n0.007500 0.688627 0.758641 O\n0.508386 0.184581 0.737483 O\n0.008386 0.815419 0.262517 O\n0.008386 0.315419 0.237483 O\n0.508386 0.684581 0.762517 O\n0.988832 0.063525 0.726089 O\n0.488832 0.936475 0.273911 O\n0.488832 0.436475 0.226089 O\n0.988832 0.563525 0.773911 O\n0.489693 0.058764 0.726037 O\n0.989693 0.941236 0.273963 O\n0.989693 0.441236 0.226037 O\n0.489693 0.558764 0.773963 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr",
"density": 6.836023373341331,
"density_atomic": 0.06294431547547476,
"volume": 2923.218699100678,
"volume_molar": 9.567410042526287,
"formula_full": "Sr32 Mn16 Bi32 O104",
"formula_reduced": "Sr4Mn2Bi4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -1261.51405968,
"energy_per_atom": -6.856054672173912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.37805968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.379000Z",
"spacegroup": 33
},
{
"id": "mp-728306",
"created_at": "2022-09-04T14:46:24.445123Z",
"structure_string": "Na8 Co8 P24 H64 O80\n1.0\n9.174876 0.000000 0.000000\n0.000000 14.919746 0.000000\n0.000000 0.000000 14.956054\nNa Co P H O\n8 8 24 64 80\ndirect\n0.062369 0.658010 0.068366 Na\n0.562369 0.841990 0.931634 Na\n0.937631 0.158010 0.431634 Na\n0.437631 0.341990 0.568366 Na\n0.937631 0.341990 0.931634 Na\n0.437631 0.158010 0.068366 Na\n0.062369 0.841990 0.568366 Na\n0.562369 0.658010 0.431634 Na\n0.948258 0.840822 0.953557 Co\n0.448258 0.659178 0.046443 Co\n0.051742 0.340822 0.546443 Co\n0.551742 0.159178 0.453557 Co\n0.051742 0.159178 0.046443 Co\n0.551742 0.340822 0.953557 Co\n0.948258 0.659178 0.453557 Co\n0.448258 0.840822 0.546443 Co\n0.726165 0.531142 0.990671 P\n0.226165 0.968858 0.009329 P\n0.273835 0.031142 0.509329 P\n0.773835 0.468858 0.490671 P\n0.273835 0.468858 0.009329 P\n0.773835 0.031142 0.990671 P\n0.726165 0.968858 0.490671 P\n0.226165 0.531142 0.509329 P\n0.235910 0.722487 0.881877 P\n0.735910 0.777513 0.118123 P\n0.764090 0.222487 0.618123 P\n0.264090 0.277514 0.381877 P\n0.764090 0.277514 0.118123 P\n0.264090 0.222487 0.881877 P\n0.235910 0.777513 0.381877 P\n0.735910 0.722487 0.618123 P\n0.965132 0.528896 0.262428 P\n0.465132 0.971104 0.737572 P\n0.034868 0.028896 0.237572 P\n0.534868 0.471104 0.762428 P\n0.034868 0.471104 0.737572 P\n0.534868 0.028896 0.262428 P\n0.965132 0.971104 0.762428 P\n0.465132 0.528896 0.237572 P\n0.752691 0.544696 0.082181 H\n0.252691 0.955304 0.917819 H\n0.247309 0.044696 0.417819 H\n0.747309 0.455304 0.582181 H\n0.247309 0.455304 0.917819 H\n0.747309 0.044696 0.082181 H\n0.752691 0.955304 0.582181 H\n0.252691 0.544696 0.417819 H\n0.226886 0.637669 0.841075 H\n0.726886 0.862331 0.158925 H\n0.773114 0.137669 0.658925 H\n0.273114 0.362331 0.341075 H\n0.773114 0.362331 0.158925 H\n0.273114 0.137669 0.841075 H\n0.226886 0.862331 0.341075 H\n0.726886 0.637669 0.658925 H\n0.811200 0.529767 0.265060 H\n0.311200 0.970233 0.734940 H\n0.188800 0.029767 0.234940 H\n0.688800 0.470233 0.765060 H\n0.188800 0.470233 0.734940 H\n0.688800 0.029767 0.265060 H\n0.811200 0.970233 0.765060 H\n0.311200 0.529767 0.234940 H\n0.915286 0.534025 0.896880 H\n0.415286 0.965975 0.103120 H\n0.084714 0.034025 0.603120 H\n0.584714 0.465975 0.396880 H\n0.084714 0.465975 0.103120 H\n0.584714 0.034025 0.896880 H\n0.915286 0.965975 0.396880 H\n0.415286 0.534025 0.603120 H\n0.147862 0.833595 0.802605 H\n0.647862 0.666405 0.197395 H\n0.852138 0.333595 0.697395 H\n0.352138 0.166405 0.302605 H\n0.852138 0.166405 0.197395 H\n0.352138 0.333595 0.802605 H\n0.147862 0.666405 0.302605 H\n0.647862 0.833595 0.697395 H\n0.974846 0.420120 0.360817 H\n0.474846 0.079880 0.639183 H\n0.025154 0.920120 0.139183 H\n0.525154 0.579880 0.860817 H\n0.025154 0.579880 0.639183 H\n0.525154 0.920120 0.360817 H\n0.974846 0.079880 0.860817 H\n0.474846 0.420120 0.139183 H\n0.297742 0.735320 0.184748 H\n0.797742 0.764680 0.815252 H\n0.702258 0.235320 0.315252 H\n0.202258 0.264680 0.684748 H\n0.702258 0.264680 0.815252 H\n0.202258 0.235320 0.184748 H\n0.297742 0.764680 0.684748 H\n0.797742 0.735320 0.315252 H\n0.303388 0.801921 0.101744 H\n0.803388 0.698079 0.898256 H\n0.696612 0.301921 0.398256 H\n0.196612 0.198079 0.601744 H\n0.696612 0.198079 0.898256 H\n0.196612 0.301921 0.101744 H\n0.303388 0.698079 0.601744 H\n0.803388 0.801921 0.398256 H\n0.865873 0.575027 0.943909 O\n0.365873 0.924973 0.056091 O\n0.134127 0.075027 0.556091 O\n0.634127 0.424973 0.443909 O\n0.134127 0.424973 0.056091 O\n0.634127 0.075027 0.943909 O\n0.865873 0.924973 0.443909 O\n0.365873 0.575027 0.556091 O\n0.590950 0.585111 0.964880 O\n0.090950 0.914889 0.035120 O\n0.409050 0.085111 0.535120 O\n0.909050 0.414889 0.464880 O\n0.409050 0.414889 0.035120 O\n0.909050 0.085111 0.964880 O\n0.590950 0.914889 0.464880 O\n0.090950 0.585111 0.535120 O\n0.722492 0.431245 0.969849 O\n0.222492 0.068755 0.030151 O\n0.277508 0.931245 0.530151 O\n0.777508 0.568755 0.469849 O\n0.277508 0.568755 0.030151 O\n0.777508 0.931245 0.969849 O\n0.722492 0.068755 0.469849 O\n0.222492 0.431245 0.530151 O\n0.236346 0.791133 0.799320 O\n0.736346 0.708867 0.200680 O\n0.763654 0.291133 0.700680 O\n0.263654 0.208867 0.299320 O\n0.763654 0.208867 0.200680 O\n0.263654 0.291133 0.799320 O\n0.236346 0.708867 0.299320 O\n0.736346 0.791133 0.700680 O\n0.098967 0.738256 0.937025 O\n0.598967 0.761744 0.062975 O\n0.901033 0.238256 0.562975 O\n0.401033 0.261744 0.437025 O\n0.901033 0.261744 0.062975 O\n0.401033 0.238256 0.937025 O\n0.098967 0.761744 0.437025 O\n0.598967 0.738256 0.562975 O\n0.381240 0.729616 0.929936 O\n0.881240 0.770384 0.070064 O\n0.618760 0.229616 0.570064 O\n0.118760 0.270384 0.429936 O\n0.618760 0.270384 0.070064 O\n0.118760 0.229616 0.929936 O\n0.381240 0.770384 0.429936 O\n0.881240 0.729616 0.570064 O\n0.009695 0.432195 0.297885 O\n0.509695 0.067805 0.702115 O\n0.990305 0.932195 0.202115 O\n0.490305 0.567805 0.797885 O\n0.990305 0.567805 0.702115 O\n0.490305 0.932195 0.297885 O\n0.009695 0.067805 0.797885 O\n0.509695 0.432195 0.202115 O\n0.018885 0.536826 0.166990 O\n0.518885 0.963174 0.833010 O\n0.981115 0.036826 0.333010 O\n0.481115 0.463174 0.666990 O\n0.981115 0.463174 0.833010 O\n0.481115 0.036826 0.166990 O\n0.018885 0.963174 0.666990 O\n0.518885 0.536826 0.333010 O\n0.017987 0.603447 0.325497 O\n0.517987 0.896553 0.674503 O\n0.982013 0.103447 0.174503 O\n0.482013 0.396553 0.825497 O\n0.982013 0.396553 0.674503 O\n0.482013 0.103447 0.325497 O\n0.017987 0.896553 0.825497 O\n0.517987 0.603447 0.174503 O\n0.290295 0.738730 0.118965 O\n0.790295 0.761270 0.881035 O\n0.709705 0.238731 0.381035 O\n0.209705 0.261269 0.618965 O\n0.709705 0.261269 0.881035 O\n0.209705 0.238731 0.118965 O\n0.290295 0.761270 0.618965 O\n0.790295 0.738730 0.381035 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-Na-O-P",
"density": 2.2250007113148054,
"density_atomic": 0.08987505423828016,
"volume": 2047.286664352627,
"volume_molar": 6.700569820001301,
"formula_full": "Na8 Co8 P24 H64 O80",
"formula_reduced": "NaCoP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1123.0452291200002,
"energy_per_atom": -6.103506680000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.98122912,
"band_gap": 1.1794999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9989315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.483000Z",
"spacegroup": 61
},
{
"id": "mp-1196498",
"created_at": "2022-09-04T14:44:30.169611Z",
"structure_string": "H108 C36 S8 N12 O20\n1.0\n10.378824 0.000000 0.000000\n0.000000 9.895529 0.000000\n0.000000 7.206361 18.206423\nH C S N O\n108 36 8 12 20\ndirect\n0.172224 0.243826 0.520217 H\n0.327776 0.243826 0.020217 H\n0.827776 0.756174 0.479783 H\n0.672224 0.756174 0.979783 H\n0.341296 0.260667 0.523272 H\n0.158704 0.260667 0.023272 H\n0.658704 0.739333 0.476728 H\n0.841296 0.739333 0.976728 H\n0.242941 0.489172 0.441823 H\n0.257059 0.489172 0.941823 H\n0.757059 0.510828 0.558177 H\n0.742941 0.510828 0.058177 H\n0.147286 0.503947 0.513786 H\n0.352714 0.503947 0.013786 H\n0.852714 0.496053 0.486214 H\n0.647286 0.496053 0.986214 H\n0.317700 0.520121 0.516071 H\n0.182300 0.520121 0.016071 H\n0.682300 0.479879 0.483929 H\n0.817700 0.479879 0.983929 H\n0.334116 0.425257 0.631710 H\n0.165884 0.425257 0.131710 H\n0.665884 0.574743 0.368290 H\n0.834116 0.574743 0.868290 H\n0.340723 0.265993 0.711173 H\n0.159277 0.265993 0.211173 H\n0.659277 0.734007 0.288827 H\n0.840723 0.734007 0.788827 H\n0.556154 0.331876 0.654579 H\n0.943846 0.331876 0.154579 H\n0.443846 0.668124 0.345421 H\n0.056154 0.668124 0.845421 H\n0.510890 0.161982 0.650510 H\n0.989110 0.161982 0.150510 H\n0.489110 0.838018 0.349490 H\n0.010890 0.838018 0.849490 H\n0.502829 0.322870 0.570627 H\n0.997171 0.322870 0.070627 H\n0.497171 0.677130 0.429373 H\n0.002829 0.677130 0.929373 H\n0.180783 0.038625 0.622751 H\n0.319217 0.038625 0.122751 H\n0.819217 0.961375 0.377249 H\n0.680783 0.961375 0.877249 H\n0.349681 0.056305 0.625380 H\n0.150319 0.056305 0.125380 H\n0.650319 0.943695 0.374620 H\n0.849681 0.943695 0.874620 H\n0.267038 0.885646 0.743141 H\n0.232962 0.885646 0.243141 H\n0.732962 0.114354 0.256859 H\n0.767038 0.114354 0.756859 H\n0.337949 0.035256 0.757712 H\n0.162051 0.035256 0.257712 H\n0.662051 0.964744 0.242288 H\n0.837949 0.964744 0.742288 H\n0.167638 0.020470 0.756153 H\n0.332362 0.020470 0.256153 H\n0.832362 0.979530 0.243847 H\n0.667638 0.979530 0.743847 H\n0.119822 0.403070 0.628883 H\n0.380178 0.403070 0.128883 H\n0.880178 0.596930 0.371117 H\n0.619822 0.596930 0.871117 H\n0.125222 0.243126 0.707878 H\n0.374778 0.243126 0.207878 H\n0.874778 0.756874 0.292122 H\n0.625222 0.756874 0.792122 H\n0.915837 0.265103 0.645229 H\n0.584163 0.265103 0.145229 H\n0.084163 0.734897 0.354771 H\n0.415837 0.734897 0.854771 H\n0.989297 0.270361 0.562474 H\n0.510703 0.270361 0.062474 H\n0.010703 0.729639 0.437526 H\n0.489297 0.729639 0.937526 H\n0.995922 0.109591 0.641896 H\n0.504078 0.109591 0.141896 H\n0.004078 0.890409 0.358104 H\n0.495922 0.890409 0.858104 H\n0.122047 0.539355 0.740960 H\n0.377953 0.539355 0.240960 H\n0.877953 0.460645 0.259040 H\n0.622047 0.460645 0.759040 H\n0.209459 0.678967 0.675620 H\n0.290541 0.678967 0.175620 H\n0.790541 0.321033 0.324380 H\n0.709459 0.321033 0.824380 H\n0.908820 0.506034 0.725455 H\n0.591180 0.506034 0.225455 H\n0.091180 0.493966 0.274545 H\n0.408820 0.493966 0.774545 H\n0.818332 0.640079 0.659017 H\n0.681668 0.640079 0.159017 H\n0.181668 0.359921 0.340983 H\n0.318332 0.359921 0.840983 H\n0.726223 0.077227 0.998215 H\n0.773777 0.077227 0.498215 H\n0.273777 0.922773 0.001785 H\n0.226223 0.922773 0.501785 H\n0.844960 0.998997 0.052458 H\n0.655040 0.998997 0.552458 H\n0.155040 0.001003 0.947542 H\n0.344960 0.001003 0.447542 H\n0.906331 0.197082 0.960339 H\n0.593669 0.197082 0.460339 H\n0.093669 0.802918 0.039661 H\n0.406331 0.802918 0.539661 H\n0.250029 0.298749 0.537874 C\n0.249971 0.298749 0.037874 C\n0.749971 0.701251 0.462126 C\n0.750029 0.701251 0.962126 C\n0.238727 0.462354 0.501318 C\n0.261273 0.462354 0.001318 C\n0.761273 0.537646 0.498682 C\n0.738727 0.537646 0.998682 C\n0.353304 0.308231 0.651431 C\n0.146696 0.308231 0.151431 C\n0.646696 0.691769 0.348569 C\n0.853304 0.691769 0.848569 C\n0.487640 0.278216 0.630217 C\n0.012360 0.278216 0.130217 C\n0.512360 0.721784 0.369783 C\n0.987640 0.721784 0.869783 C\n0.259110 0.077785 0.648320 C\n0.240890 0.077785 0.148320 C\n0.740890 0.922215 0.351680 C\n0.759110 0.922215 0.851680 C\n0.257279 0.002436 0.731089 C\n0.242721 0.002436 0.231089 C\n0.742721 0.997564 0.268911 C\n0.757279 0.997564 0.768911 C\n0.119345 0.284171 0.647793 C\n0.380655 0.284171 0.147793 C\n0.880655 0.715829 0.352207 C\n0.619345 0.715829 0.852207 C\n0.999511 0.228615 0.622453 C\n0.500489 0.228615 0.122453 C\n0.000489 0.771385 0.377547 C\n0.499511 0.771385 0.877547 C\n0.014365 0.680059 0.654848 C\n0.485635 0.680059 0.154848 C\n0.985635 0.319941 0.345152 C\n0.514365 0.319941 0.845152 C\n0.011596 0.835712 0.578608 S\n0.488404 0.835712 0.078608 S\n0.988404 0.164288 0.421392 S\n0.511596 0.164288 0.921392 S\n0.017579 0.272542 0.856622 S\n0.482421 0.272542 0.356622 S\n0.982421 0.727458 0.143378 S\n0.517579 0.727458 0.643378 S\n0.245410 0.242171 0.621328 N\n0.254590 0.242171 0.121328 N\n0.754590 0.757829 0.378672 N\n0.745410 0.757829 0.878672 N\n0.123948 0.626545 0.691835 N\n0.376052 0.626545 0.191835 N\n0.876052 0.373455 0.308165 N\n0.623948 0.373455 0.808165 N\n0.906176 0.602650 0.681340 N\n0.593824 0.602650 0.181340 N\n0.093824 0.397350 0.318660 N\n0.406176 0.397350 0.818660 N\n0.815715 0.087331 0.011818 O\n0.684285 0.087331 0.511818 O\n0.184285 0.912669 0.988182 O\n0.315715 0.912669 0.488182 O\n0.970328 0.280069 0.932373 O\n0.529672 0.280069 0.432373 O\n0.029672 0.719931 0.067627 O\n0.470328 0.719931 0.567627 O\n0.906880 0.313961 0.805444 O\n0.593120 0.313961 0.305444 O\n0.093120 0.686039 0.194556 O\n0.406880 0.686039 0.694556 O\n0.061219 0.123296 0.871202 O\n0.438781 0.123296 0.371202 O\n0.938781 0.876704 0.128798 O\n0.561219 0.876704 0.628798 O\n0.121631 0.381001 0.833614 O\n0.378369 0.381001 0.333614 O\n0.878369 0.618999 0.166386 O\n0.621631 0.618999 0.666386 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.1418820285593123,
"density_atomic": 0.09840247706714274,
"volume": 1869.871628073465,
"volume_molar": 6.119907688798247,
"formula_full": "H108 C36 S8 N12 O20",
"formula_reduced": "H27C9S2N3O5",
"formula_anonymous": "A2B3C5D9E27",
"energy": -1020.73928456,
"energy_per_atom": -5.547496111739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.66728456,
"band_gap": 3.7474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.467000Z",
"spacegroup": 14
},
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.58282634,
"band_gap": 0.0083999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0491241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"id": "mp-1201482",
"created_at": "2022-09-04T14:40:24.832599Z",
"structure_string": "Na4 Mo8 H100 C32 O40\n1.0\n9.257414 0.000000 -1.384003\n0.000000 14.541545 0.000000\n-0.062084 0.000000 15.078887\nNa Mo H C O\n4 8 100 32 40\ndirect\n0.787554 0.775394 0.662573 Na\n0.212446 0.275394 0.837427 Na\n0.212446 0.224606 0.337427 Na\n0.787554 0.724606 0.162573 Na\n0.095062 0.800165 0.561752 Mo\n0.904938 0.300165 0.938248 Mo\n0.904938 0.199835 0.438248 Mo\n0.095062 0.699835 0.061752 Mo\n0.429934 0.798427 0.569376 Mo\n0.570066 0.298427 0.930624 Mo\n0.570066 0.201573 0.430624 Mo\n0.429934 0.701573 0.069376 Mo\n0.912072 0.726017 0.854970 H\n0.087928 0.226017 0.645030 H\n0.087928 0.273983 0.145030 H\n0.912072 0.773983 0.354971 H\n0.081800 0.580771 0.564310 H\n0.918200 0.080771 0.935690 H\n0.918200 0.419229 0.435690 H\n0.081800 0.919229 0.064310 H\n0.917180 0.562676 0.608404 H\n0.082820 0.062676 0.891596 H\n0.082820 0.437324 0.391596 H\n0.917180 0.937324 0.108404 H\n0.912064 0.596752 0.493910 H\n0.087936 0.096752 0.006091 H\n0.087936 0.403248 0.506090 H\n0.912064 0.903248 0.993910 H\n0.142143 0.947073 0.720991 H\n0.857857 0.447073 0.779009 H\n0.857857 0.052927 0.279009 H\n0.142143 0.552927 0.220991 H\n0.006663 0.013989 0.653046 H\n0.993337 0.513989 0.846954 H\n0.993337 0.986011 0.346954 H\n0.006663 0.486011 0.153046 H\n0.962926 0.953087 0.748472 H\n0.037074 0.453087 0.751528 H\n0.037074 0.046913 0.251528 H\n0.962926 0.546913 0.248472 H\n0.186712 0.678401 0.750617 H\n0.813288 0.178401 0.749383 H\n0.813288 0.321599 0.249383 H\n0.186712 0.821599 0.250617 H\n0.287201 0.624829 0.673204 H\n0.712799 0.124829 0.826796 H\n0.712799 0.375171 0.326796 H\n0.287201 0.875171 0.173204 H\n0.379489 0.684282 0.769250 H\n0.620511 0.184282 0.730750 H\n0.620511 0.315718 0.230750 H\n0.379489 0.815718 0.269250 H\n0.330675 0.621816 0.423269 H\n0.669325 0.121816 0.076731 H\n0.669325 0.378184 0.576731 H\n0.330675 0.878184 0.923269 H\n0.138629 0.626204 0.415168 H\n0.861371 0.126204 0.084832 H\n0.861371 0.373796 0.584832 H\n0.138629 0.873796 0.915168 H\n0.234062 0.719332 0.373198 H\n0.765938 0.219332 0.126802 H\n0.765938 0.280668 0.626802 H\n0.234062 0.780668 0.873198 H\n0.164582 0.025677 0.540081 H\n0.835418 0.525677 0.959919 H\n0.835418 0.974323 0.459919 H\n0.164582 0.474323 0.040081 H\n0.356423 0.024281 0.544596 H\n0.643577 0.524281 0.955404 H\n0.643577 0.975719 0.455404 H\n0.356423 0.475719 0.044596 H\n0.242964 0.974666 0.450406 H\n0.757036 0.474666 0.049594 H\n0.757036 0.025334 0.549594 H\n0.242964 0.525334 0.950406 H\n0.613903 0.559528 0.632524 H\n0.386097 0.059528 0.867476 H\n0.386097 0.440472 0.367476 H\n0.613903 0.940472 0.132524 H\n0.437988 0.579242 0.571046 H\n0.562012 0.079242 0.928954 H\n0.562012 0.420758 0.428954 H\n0.437988 0.920758 0.071046 H\n0.593313 0.587411 0.515672 H\n0.406687 0.087411 0.984328 H\n0.406687 0.412589 0.484328 H\n0.593313 0.912589 0.015672 H\n0.641299 0.956392 0.758288 H\n0.358701 0.456392 0.741712 H\n0.358701 0.043608 0.241712 H\n0.641299 0.543608 0.258288 H\n0.561828 0.010937 0.656487 H\n0.438172 0.510937 0.843513 H\n0.438172 0.989063 0.343513 H\n0.561828 0.489063 0.156487 H\n0.449813 0.951865 0.724196 H\n0.550187 0.451865 0.775804 H\n0.550187 0.048135 0.275804 H\n0.449813 0.548135 0.224196 H\n0.730190 0.773799 0.931456 H\n0.269810 0.273799 0.568544 H\n0.269810 0.226201 0.068544 H\n0.730190 0.726201 0.431456 H\n0.617910 0.785316 0.824835 H\n0.382090 0.285316 0.675165 H\n0.382090 0.214684 0.175165 H\n0.617910 0.714684 0.324835 H\n0.674086 0.674118 0.866208 H\n0.325914 0.174118 0.633792 H\n0.325914 0.325882 0.133792 H\n0.674086 0.825882 0.366208 H\n0.970253 0.605716 0.562857 C\n0.029747 0.105716 0.937143 C\n0.029747 0.394284 0.437143 C\n0.970253 0.894284 0.062857 C\n0.026525 0.950276 0.692696 C\n0.973475 0.450276 0.807304 C\n0.973475 0.049724 0.307304 C\n0.026525 0.549724 0.192696 C\n0.283138 0.684959 0.717350 C\n0.716862 0.184959 0.782650 C\n0.716862 0.315041 0.282650 C\n0.283138 0.815041 0.217350 C\n0.238081 0.667700 0.426811 C\n0.761919 0.167700 0.073189 C\n0.761919 0.332300 0.573189 C\n0.238081 0.832300 0.926811 C\n0.256348 0.985374 0.523505 C\n0.743652 0.485374 0.976495 C\n0.743652 0.014626 0.476495 C\n0.256348 0.514626 0.023505 C\n0.551804 0.601502 0.579135 C\n0.448196 0.101502 0.920865 C\n0.448196 0.398498 0.420865 C\n0.551804 0.898498 0.079135 C\n0.555110 0.950523 0.699948 C\n0.444890 0.450523 0.800052 C\n0.444890 0.049477 0.300052 C\n0.555110 0.549477 0.199948 C\n0.707335 0.746406 0.862631 C\n0.292665 0.246406 0.637369 C\n0.292665 0.253594 0.137369 C\n0.707335 0.753594 0.362631 C\n0.025543 0.827743 0.450786 O\n0.974457 0.327743 0.049214 O\n0.974457 0.172257 0.549214 O\n0.025543 0.672257 0.950786 O\n0.966168 0.698687 0.590492 O\n0.033832 0.198687 0.909508 O\n0.033832 0.301313 0.409508 O\n0.966168 0.801313 0.090492 O\n0.983344 0.870973 0.640177 O\n0.016656 0.370973 0.859823 O\n0.016656 0.129027 0.359823 O\n0.983344 0.629027 0.140177 O\n0.277250 0.768858 0.667598 O\n0.722750 0.268858 0.832402 O\n0.722750 0.231142 0.332402 O\n0.277250 0.731142 0.167598 O\n0.252614 0.708915 0.513679 O\n0.747386 0.208915 0.986321 O\n0.747386 0.291085 0.486321 O\n0.252614 0.791085 0.013679 O\n0.263541 0.899492 0.570106 O\n0.736459 0.399492 0.929894 O\n0.736459 0.100508 0.429894 O\n0.263541 0.600508 0.070106 O\n0.458582 0.831228 0.463367 O\n0.541418 0.331228 0.036633 O\n0.541418 0.168772 0.536633 O\n0.458582 0.668772 0.963367 O\n0.568588 0.695442 0.602945 O\n0.431412 0.195442 0.897055 O\n0.431412 0.304558 0.397055 O\n0.568588 0.804558 0.102945 O\n0.574992 0.866984 0.654563 O\n0.425008 0.366984 0.845437 O\n0.425008 0.133016 0.345437 O\n0.574992 0.633016 0.154563 O\n0.830357 0.756112 0.816854 O\n0.169643 0.256112 0.683146 O\n0.169643 0.243888 0.183146 O\n0.830357 0.743888 0.316854 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mo-Na-O",
"density": 1.6244939706222565,
"density_atomic": 0.09070175855679088,
"volume": 2028.6265991721925,
"volume_molar": 6.639497244399481,
"formula_full": "Na4 Mo8 H100 C32 O40",
"formula_reduced": "NaMo2H25(C4O5)2",
"formula_anonymous": "AB2C8D10E25",
"energy": -1053.4528923100002,
"energy_per_atom": -5.725287458206522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.35689231,
"band_gap": 2.6776,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.636000Z",
"spacegroup": 14
},
{
"id": "mp-1204473",
"created_at": "2022-09-04T14:43:21.877102Z",
"structure_string": "Li12 V20 H64 O88\n1.0\n0.000000 0.000000 -9.394305\n-0.000000 -10.502420 0.000000\n-17.855849 0.000000 0.000000\nLi V H O\n12 20 64 88\ndirect\n-0.000000 0.597002 0.766059 Li\n-0.000000 0.402998 0.233941 Li\n0.500000 0.902998 0.266059 Li\n0.500000 0.097002 0.733941 Li\n-0.000000 0.278900 0.696466 Li\n-0.000000 0.721100 0.303534 Li\n0.500000 0.221100 0.196466 Li\n0.500000 0.778900 0.803534 Li\n-0.000000 0.105289 0.564527 Li\n-0.000000 0.894711 0.435473 Li\n0.500000 0.394711 0.064527 Li\n0.500000 0.605289 0.935473 Li\n0.834005 0.161910 0.853392 V\n0.834005 0.838090 0.146608 V\n0.665995 0.338090 0.353392 V\n0.665995 0.661910 0.646608 V\n0.165995 0.838090 0.146608 V\n0.165995 0.161910 0.853392 V\n0.334005 0.661910 0.646608 V\n0.334005 0.338090 0.353392 V\n-0.000000 0.901684 0.858029 V\n-0.000000 0.098316 0.141971 V\n0.500000 0.598316 0.358029 V\n0.500000 0.401684 0.641971 V\n0.824236 0.000000 0.000000 V\n0.675764 0.500000 0.500000 V\n0.175764 0.000000 -0.000000 V\n0.324236 0.500000 0.500000 V\n-0.000000 0.736004 0.005025 V\n-0.000000 0.263996 0.994975 V\n0.500000 0.763996 0.505025 V\n0.500000 0.236004 0.494975 V\n0.840455 0.441748 0.846559 H\n0.840455 0.558252 0.153441 H\n0.659545 0.058252 0.346559 H\n0.659545 0.941748 0.653441 H\n0.159545 0.558252 0.153441 H\n0.159545 0.441748 0.846559 H\n0.340455 0.941748 0.653441 H\n0.340455 0.058252 0.346559 H\n0.763380 0.477696 0.770083 H\n0.763380 0.522304 0.229917 H\n0.736620 0.022304 0.270083 H\n0.736620 0.977696 0.729917 H\n0.236620 0.522304 0.229917 H\n0.236620 0.477696 0.770083 H\n0.263380 0.977696 0.729917 H\n0.263380 0.022304 0.270083 H\n0.917182 0.494704 0.637044 H\n0.917182 0.505296 0.362956 H\n0.582818 0.005296 0.137044 H\n0.582818 0.994704 0.862956 H\n0.082818 0.505296 0.362956 H\n0.082818 0.494704 0.637044 H\n0.417182 0.994704 0.862956 H\n0.417182 0.005296 0.137044 H\n0.783216 0.138334 0.654075 H\n0.783216 0.861666 0.345925 H\n0.716784 0.361666 0.154075 H\n0.716784 0.638334 0.845925 H\n0.216784 0.861666 0.345925 H\n0.216784 0.138334 0.654075 H\n0.283216 0.638334 0.845925 H\n0.283216 0.361666 0.154075 H\n0.776983 0.264183 0.607027 H\n0.776983 0.735817 0.392973 H\n0.723017 0.235817 0.107027 H\n0.723017 0.764183 0.892973 H\n0.223017 0.735817 0.392973 H\n0.223017 0.264183 0.607027 H\n0.276983 0.764183 0.892973 H\n0.276983 0.235817 0.107027 H\n0.917410 0.296807 0.464655 H\n0.917410 0.703193 0.535345 H\n0.582590 0.203193 0.964655 H\n0.582590 0.796807 0.035345 H\n0.082590 0.703193 0.535345 H\n0.082590 0.296807 0.464655 H\n0.417410 0.796807 0.035345 H\n0.417410 0.203193 0.964655 H\n-0.000000 0.942708 0.693570 H\n-0.000000 0.057292 0.306430 H\n0.500000 0.557292 0.193570 H\n0.500000 0.442708 0.806430 H\n-0.000000 0.875099 0.614600 H\n-0.000000 0.124901 0.385400 H\n0.500000 0.624901 0.114600 H\n0.500000 0.375099 0.885400 H\n0.772807 0.060079 0.474327 H\n0.772807 0.939921 0.525673 H\n0.727193 0.439921 0.974327 H\n0.727193 0.560079 0.025673 H\n0.227193 0.939921 0.525673 H\n0.227193 0.060079 0.474327 H\n0.272807 0.560079 0.025673 H\n0.272807 0.439921 0.974327 H\n-0.000000 0.212763 0.803875 O\n-0.000000 0.787237 0.196125 O\n0.500000 0.287237 0.303875 O\n0.500000 0.712763 0.696125 O\n0.855244 0.291643 0.926297 O\n0.855244 0.708357 0.073703 O\n0.644756 0.208357 0.426297 O\n0.644756 0.791643 0.573703 O\n0.144756 0.708357 0.073703 O\n0.144756 0.291643 0.926297 O\n0.355244 0.791643 0.573703 O\n0.355244 0.208357 0.426297 O\n0.704584 0.215548 0.802076 O\n0.704584 0.784452 0.197924 O\n0.795416 0.284452 0.302076 O\n0.795416 0.715548 0.697924 O\n0.295416 0.784452 0.197924 O\n0.295416 0.215548 0.802076 O\n0.204584 0.715548 0.697924 O\n0.204584 0.284452 0.302076 O\n0.854952 0.993311 0.815110 O\n0.854952 0.006689 0.184891 O\n0.645048 0.506689 0.315109 O\n0.645048 0.493311 0.684890 O\n0.145048 0.006689 0.184891 O\n0.145048 0.993311 0.815110 O\n0.354952 0.493311 0.684890 O\n0.354952 0.506689 0.315109 O\n-0.000000 0.067689 0.937075 O\n-0.000000 0.932311 0.062925 O\n0.500000 0.432311 0.437075 O\n0.500000 0.567689 0.562925 O\n-0.000000 0.767872 0.811641 O\n-0.000000 0.232128 0.188359 O\n0.500000 0.732128 0.311641 O\n0.500000 0.267872 0.688359 O\n0.865862 0.849390 0.943605 O\n0.865862 0.150610 0.056395 O\n0.634138 0.650610 0.443605 O\n0.634138 0.349390 0.556395 O\n0.134138 0.150610 0.056395 O\n0.134138 0.849390 0.943605 O\n0.365862 0.349390 0.556395 O\n0.365862 0.650610 0.443605 O\n0.713338 0.928217 0.066226 O\n0.713338 0.071783 0.933774 O\n0.786662 0.571783 0.566226 O\n0.786662 0.428217 0.433774 O\n0.286662 0.071783 0.933774 O\n0.286662 0.928217 0.066226 O\n0.213338 0.428217 0.433774 O\n0.213338 0.571783 0.566226 O\n-0.000000 0.610514 0.951979 O\n-0.000000 0.389486 0.048021 O\n0.500000 0.889486 0.451979 O\n0.500000 0.110514 0.548021 O\n0.828073 0.509763 0.809503 O\n0.828073 0.490237 0.190497 O\n0.671927 0.990237 0.309503 O\n0.671927 0.009763 0.690497 O\n0.171927 0.490237 0.190497 O\n0.171927 0.509763 0.809503 O\n0.328073 0.009763 0.690497 O\n0.328073 0.990237 0.309503 O\n-0.000000 0.470474 0.667932 O\n-0.000000 0.529526 0.332068 O\n0.500000 0.029526 0.167932 O\n0.500000 0.970474 0.832068 O\n0.844039 0.207585 0.633718 O\n0.844039 0.792415 0.366282 O\n0.655961 0.292415 0.133718 O\n0.655961 0.707585 0.866282 O\n0.155961 0.792415 0.366282 O\n0.155961 0.207585 0.633718 O\n0.344039 0.707585 0.866282 O\n0.344039 0.292415 0.133718 O\n-0.000000 0.240521 0.472323 O\n-0.000000 0.759479 0.527677 O\n0.500000 0.259479 0.972323 O\n0.500000 0.740521 0.027677 O\n-0.000000 0.958395 0.639743 O\n-0.000000 0.041605 0.360257 O\n0.500000 0.541605 0.139743 O\n0.500000 0.458395 0.860257 O\n0.836174 0.000000 0.500000 O\n0.663826 0.500000 0.000000 O\n0.163826 0.000000 0.500000 O\n0.336174 0.500000 -0.000000 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Li",
"V",
"H",
"O"
],
"chemical_system": "H-Li-O-V",
"density": 2.426724644271436,
"density_atomic": 0.10444394808726756,
"volume": 1761.710499934949,
"volume_molar": 5.765906852705562,
"formula_full": "Li12 V20 H64 O88",
"formula_reduced": "Li3V5(H8O11)2",
"formula_anonymous": "A3B5C16D22",
"energy": -1185.52096338,
"energy_per_atom": -6.44304871402174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.06496338,
"band_gap": 2.4545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.397000Z",
"spacegroup": 58
},
{
"id": "mp-24733",
"created_at": "2022-09-04T14:39:43.388974Z",
"structure_string": "Na8 Zn8 P24 H64 O80\n1.0\n9.346763 0.000000 0.000000\n0.000000 14.844853 0.000000\n0.000000 0.000000 14.984469\nNa Zn P H O\n8 8 24 64 80\ndirect\n0.074463 0.163876 0.426659 Na\n0.574463 0.336124 0.573341 Na\n0.925537 0.663876 0.073341 Na\n0.425537 0.836124 0.926659 Na\n0.925537 0.836124 0.573341 Na\n0.425537 0.663876 0.426659 Na\n0.074463 0.336124 0.926659 Na\n0.574463 0.163876 0.073341 Na\n0.448412 0.161629 0.452174 Zn\n0.948412 0.338371 0.547826 Zn\n0.551588 0.661629 0.047826 Zn\n0.051588 0.838371 0.952174 Zn\n0.551588 0.838371 0.547826 Zn\n0.051588 0.661629 0.452174 Zn\n0.448412 0.338371 0.952174 Zn\n0.948412 0.161629 0.047826 Zn\n0.239869 0.224691 0.616897 P\n0.739869 0.275309 0.383103 P\n0.760131 0.724691 0.883103 P\n0.260131 0.775309 0.116897 P\n0.760131 0.775309 0.383103 P\n0.260131 0.724691 0.616897 P\n0.239869 0.275309 0.116897 P\n0.739869 0.224691 0.883103 P\n0.465964 0.031634 0.261550 P\n0.965964 0.468366 0.738450 P\n0.534036 0.531634 0.238450 P\n0.034036 0.968366 0.761550 P\n0.534036 0.968366 0.738450 P\n0.034036 0.531634 0.261550 P\n0.465964 0.468366 0.761550 P\n0.965964 0.031634 0.238450 P\n0.277842 0.967650 0.483380 P\n0.777842 0.532350 0.516620 P\n0.722158 0.467650 0.016620 P\n0.222158 0.032350 0.983380 P\n0.722158 0.032350 0.516620 P\n0.222158 0.467650 0.483380 P\n0.277842 0.532350 0.983380 P\n0.777842 0.967650 0.016620 P\n0.235845 0.139516 0.657877 H\n0.735845 0.360484 0.342123 H\n0.764155 0.639516 0.842123 H\n0.264155 0.860484 0.157877 H\n0.764155 0.860484 0.342123 H\n0.264155 0.639516 0.657877 H\n0.235845 0.360484 0.157877 H\n0.735845 0.139516 0.842123 H\n0.315409 0.036286 0.262219 H\n0.815409 0.463714 0.737781 H\n0.684591 0.536286 0.237781 H\n0.184591 0.963714 0.762219 H\n0.684591 0.963714 0.737781 H\n0.184591 0.536286 0.262219 H\n0.315409 0.463714 0.762219 H\n0.815409 0.036286 0.237781 H\n0.238880 0.951847 0.572663 H\n0.738880 0.548153 0.427337 H\n0.761120 0.451847 0.927337 H\n0.261120 0.048153 0.072663 H\n0.761120 0.048153 0.427337 H\n0.261120 0.451847 0.572663 H\n0.238880 0.548153 0.072663 H\n0.738880 0.951847 0.927337 H\n0.293847 0.234680 0.311384 H\n0.793847 0.265320 0.688616 H\n0.706153 0.734680 0.188616 H\n0.206153 0.765320 0.811384 H\n0.706153 0.765320 0.688616 H\n0.206153 0.734680 0.311384 H\n0.293847 0.265320 0.811384 H\n0.793847 0.234680 0.188616 H\n0.313258 0.306604 0.389782 H\n0.813258 0.193396 0.610218 H\n0.686742 0.806604 0.110218 H\n0.186742 0.693396 0.889782 H\n0.686742 0.693396 0.610218 H\n0.186742 0.806604 0.389782 H\n0.313258 0.193396 0.889782 H\n0.813258 0.306604 0.110218 H\n0.151795 0.335829 0.695911 H\n0.651795 0.164171 0.304089 H\n0.848205 0.835829 0.804089 H\n0.348205 0.664171 0.195911 H\n0.848205 0.664171 0.304089 H\n0.348205 0.835829 0.695911 H\n0.151795 0.164171 0.195911 H\n0.651795 0.335829 0.804089 H\n0.473610 0.923496 0.361935 H\n0.973610 0.576504 0.638065 H\n0.526390 0.423496 0.138065 H\n0.026390 0.076504 0.861935 H\n0.526390 0.076504 0.638065 H\n0.026390 0.423496 0.361935 H\n0.473610 0.576504 0.861935 H\n0.973610 0.923496 0.138065 H\n0.095330 0.967586 0.386232 H\n0.595330 0.532414 0.613768 H\n0.904670 0.467586 0.113768 H\n0.404670 0.032414 0.886232 H\n0.904670 0.032414 0.613768 H\n0.404670 0.467586 0.386232 H\n0.095330 0.532414 0.886232 H\n0.595330 0.967586 0.113768 H\n0.381315 0.234511 0.567533 O\n0.881315 0.265489 0.432467 O\n0.618685 0.734511 0.932467 O\n0.118685 0.765489 0.067533 O\n0.618685 0.765489 0.432467 O\n0.118685 0.734511 0.567533 O\n0.381315 0.265489 0.067533 O\n0.881315 0.234511 0.932467 O\n0.520988 0.105626 0.324558 O\n0.020988 0.394374 0.675442 O\n0.479012 0.605626 0.175442 O\n0.979012 0.894374 0.824558 O\n0.479012 0.894374 0.675442 O\n0.979012 0.605626 0.324558 O\n0.520988 0.394374 0.824558 O\n0.020988 0.105626 0.175442 O\n0.584308 0.084357 0.535484 O\n0.084308 0.415643 0.464516 O\n0.415692 0.584357 0.964516 O\n0.915692 0.915643 0.035484 O\n0.415692 0.915643 0.464516 O\n0.915692 0.584357 0.535484 O\n0.584308 0.415643 0.035484 O\n0.084308 0.084357 0.964516 O\n0.280307 0.068559 0.465084 O\n0.780307 0.431441 0.534916 O\n0.719693 0.568559 0.034916 O\n0.219693 0.931441 0.965084 O\n0.719693 0.931441 0.534916 O\n0.219693 0.568559 0.465084 O\n0.280307 0.431441 0.965084 O\n0.780307 0.068559 0.034916 O\n0.603526 0.262275 0.437004 O\n0.103526 0.237725 0.562996 O\n0.396474 0.762274 0.062996 O\n0.896474 0.737726 0.937004 O\n0.396474 0.737726 0.562996 O\n0.896474 0.762274 0.437004 O\n0.603526 0.237725 0.937004 O\n0.103526 0.262275 0.062996 O\n0.293979 0.242294 0.377055 O\n0.793979 0.257706 0.622945 O\n0.706021 0.742294 0.122945 O\n0.206021 0.757706 0.877055 O\n0.706021 0.757706 0.622945 O\n0.206021 0.742294 0.377055 O\n0.293979 0.257706 0.877055 O\n0.793979 0.242294 0.122945 O\n0.239337 0.293337 0.699616 O\n0.739337 0.206663 0.300384 O\n0.760663 0.793337 0.800384 O\n0.260663 0.706663 0.199616 O\n0.760663 0.706663 0.300384 O\n0.260663 0.793337 0.699616 O\n0.239337 0.206663 0.199616 O\n0.739337 0.293337 0.800384 O\n0.503462 0.933976 0.297486 O\n0.003462 0.566024 0.702514 O\n0.496538 0.433976 0.202514 O\n0.996538 0.066024 0.797486 O\n0.496538 0.066024 0.702514 O\n0.996538 0.433976 0.297486 O\n0.503462 0.566024 0.797486 O\n0.003462 0.933976 0.202514 O\n0.520157 0.038846 0.166258 O\n0.020157 0.461154 0.833742 O\n0.479843 0.538846 0.333742 O\n0.979843 0.961154 0.666258 O\n0.479843 0.961154 0.833742 O\n0.979843 0.538846 0.166258 O\n0.520157 0.461154 0.666258 O\n0.020157 0.038846 0.333742 O\n0.151334 0.922798 0.427186 O\n0.651334 0.577202 0.572814 O\n0.848666 0.422798 0.072814 O\n0.348666 0.077202 0.927186 O\n0.848666 0.077202 0.572814 O\n0.348666 0.422798 0.427186 O\n0.151334 0.577202 0.927186 O\n0.651334 0.922798 0.072814 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 2.232315738771314,
"density_atomic": 0.08849919765195906,
"volume": 2079.1148946187864,
"volume_molar": 6.804740517177662,
"formula_full": "Na8 Zn8 P24 H64 O80",
"formula_reduced": "NaZnP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1084.28365945,
"energy_per_atom": -5.892845975271739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.32365945,
"band_gap": 5.668799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.156000Z",
"spacegroup": 61
}
]
}