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=-nelements&page=63",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=61",
"results": [
{
"id": "mp-772500",
"created_at": "2022-09-04T14:39:07.740044Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.849405 0.000000 0.000000\n-0.052055 8.847814 0.000000\n-0.025667 -0.131013 10.230288\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.246501 0.917058 0.879039 Na\n0.999686 0.743130 0.622914 Na\n0.500033 0.742605 0.622610 Na\n0.999744 0.742877 0.126281 Na\n0.500409 0.742847 0.125769 Na\n0.501682 0.255724 0.874814 Na\n0.499722 0.257053 0.376714 Na\n0.000834 0.256215 0.376081 Na\n0.249818 0.915580 0.377047 Li\n0.980371 0.270817 0.883114 Li\n0.756485 0.088662 0.625070 Li\n0.753439 0.090384 0.124421 Li\n0.748789 0.638233 0.886521 Mn\n0.750491 0.638961 0.388090 Mn\n0.248067 0.356786 0.613364 Mn\n0.246919 0.357452 0.109944 Mn\n0.244374 0.585791 0.851708 P\n0.250286 0.595308 0.352458 P\n0.753858 0.401776 0.648446 P\n0.749237 0.404581 0.145135 P\n0.758357 0.953708 0.868147 C\n0.750221 0.947881 0.366051 C\n0.249189 0.052446 0.628760 C\n0.249358 0.058104 0.138139 C\n0.251245 0.909467 0.649220 O\n0.251218 0.914025 0.155868 O\n0.750712 0.909563 0.989191 O\n0.751211 0.905988 0.488065 O\n0.748345 0.853207 0.773213 O\n0.751035 0.845940 0.272507 O\n0.065500 0.682570 0.893252 O\n0.431162 0.673332 0.896489 O\n0.069532 0.691731 0.391751 O\n0.432508 0.692131 0.391495 O\n0.248029 0.570488 0.699622 O\n0.749663 0.562455 0.587725 O\n0.249124 0.570101 0.200791 O\n0.749840 0.564356 0.083961 O\n0.232519 0.423167 0.908309 O\n0.766057 0.422337 0.800815 O\n0.250866 0.437368 0.416542 O\n0.754226 0.427554 0.296842 O\n0.569036 0.307098 0.612259 O\n0.930745 0.306558 0.602362 O\n0.566006 0.309317 0.106777 O\n0.927144 0.307654 0.100451 O\n0.247093 0.147499 0.727845 O\n0.246893 0.149452 0.238836 O\n0.249288 0.103383 0.509597 O\n0.249644 0.115378 0.021239 O\n0.774841 0.095249 0.839356 O\n0.748646 0.088653 0.334985 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8159306121578678,
"density_atomic": 0.08387386435402637,
"volume": 619.9785880916519,
"volume_molar": 7.179996780142284,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.40261456,
"energy_per_atom": -7.219281049230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.49461456,
"band_gap": 3.4684,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0043901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.984000Z",
"spacegroup": 1
},
{
"id": "mp-768847",
"created_at": "2022-09-04T14:40:13.151214Z",
"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.191566 5.171517 6.709526\n-0.191589 -5.171589 6.709577\n8.581503 -5.105476 0.000015\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.946530 0.803452 0.915804 Na\n0.446537 0.303439 0.915780 Na\n0.266362 0.742506 0.267000 Na\n0.766426 0.242447 0.266970 Na\n0.507457 0.983580 0.266993 Na\n0.007513 0.483571 0.266967 Na\n0.986919 0.520588 0.728400 Na\n0.486887 0.020669 0.728395 Na\n0.229338 0.763085 0.728385 Na\n0.729417 0.263055 0.728386 Na\n0.563952 0.686020 0.104608 Li\n0.063924 0.186036 0.104552 Li\n0.935365 0.814584 0.343352 Ni\n0.435394 0.314695 0.343259 Ni\n0.058235 0.191710 0.651058 Ni\n0.558399 0.691856 0.651113 Ni\n0.689838 0.560156 0.411321 P\n0.189811 0.060194 0.411292 P\n0.803272 0.946755 0.582399 P\n0.303300 0.446777 0.582405 P\n0.762915 0.987049 0.060545 C\n0.262901 0.487061 0.060494 C\n0.746209 0.503769 0.946358 C\n0.246231 0.003783 0.946382 C\n0.358145 0.891756 0.082033 O\n0.858177 0.391772 0.081985 O\n0.905610 0.844360 0.118655 O\n0.405599 0.344379 0.118593 O\n0.710071 0.039874 0.155852 O\n0.210103 0.539885 0.155826 O\n0.658213 0.091765 0.429912 O\n0.158200 0.591781 0.429920 O\n0.559407 0.690551 0.448289 O\n0.059419 0.190623 0.448255 O\n0.935694 0.814212 0.548002 O\n0.435707 0.314344 0.547898 O\n0.836119 0.413915 0.563168 O\n0.336069 0.913950 0.563184 O\n0.769252 0.480773 0.828169 O\n0.269280 0.980791 0.828196 O\n0.611333 0.638658 0.923244 O\n0.111351 0.138692 0.923261 O\n0.177277 0.572668 0.915271 O\n0.677333 0.072638 0.915310 O\n0.583769 0.483051 0.308596 O\n0.083679 0.983141 0.308570 O\n0.766913 0.666239 0.308583 O\n0.266851 0.166255 0.308512 O\n0.722870 0.841473 0.682166 O\n0.222993 0.341279 0.682161 O\n0.908757 0.027119 0.682082 O\n0.408681 0.527215 0.682087 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-P",
"density": 2.9968404607031496,
"density_atomic": 0.08543345166360115,
"volume": 608.6608815098894,
"volume_molar": 7.048925968381222,
"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
"formula_reduced": "Na5LiNi2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -353.52836555,
"energy_per_atom": -6.798622414423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.12836555,
"band_gap": 3.5650000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.361000Z",
"spacegroup": 6
},
{
"id": "mp-780843",
"created_at": "2022-09-04T14:39:09.592488Z",
"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P-Sn",
"density": 3.551133726382656,
"density_atomic": 0.0851947638899879,
"volume": 469.5124227546666,
"volume_molar": 7.068674745993072,
"formula_full": "Li4 Fe2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -289.96267352,
"energy_per_atom": -7.249066838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.33967352,
"band_gap": 3.0536,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.629000Z",
"spacegroup": 1
},
{
"id": "mp-1197360",
"created_at": "2022-09-04T14:40:12.927192Z",
"structure_string": "Na4 Mn6 P4 H4 C16 O36\n1.0\n10.724454 0.000000 0.000000\n0.000000 5.929151 0.000000\n0.000000 3.972450 15.103674\nNa Mn P H C O\n4 6 4 4 16 36\ndirect\n0.247545 0.698212 0.678687 Na\n0.252455 0.698212 0.178687 Na\n0.752455 0.301788 0.321313 Na\n0.747545 0.301788 0.821313 Na\n0.054865 0.166141 0.742342 Mn\n0.445135 0.166141 0.242342 Mn\n0.945135 0.833859 0.257658 Mn\n0.554865 0.833859 0.757658 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.186356 0.112855 0.954760 P\n0.313644 0.112855 0.454760 P\n0.813644 0.887145 0.045240 P\n0.686356 0.887145 0.545240 P\n0.066742 0.955888 0.071237 H\n0.433258 0.955888 0.571237 H\n0.933258 0.044112 0.928763 H\n0.566742 0.044112 0.428763 H\n0.845554 0.820012 0.764050 C\n0.654446 0.820012 0.264050 C\n0.154446 0.179988 0.235950 C\n0.345554 0.179988 0.735950 C\n0.965827 0.680512 0.755799 C\n0.534173 0.680512 0.255799 C\n0.034173 0.319488 0.244201 C\n0.465827 0.319488 0.744201 C\n0.030527 0.472667 0.546886 C\n0.469473 0.472667 0.046886 C\n0.969473 0.527333 0.453114 C\n0.530527 0.527333 0.953114 C\n0.166770 0.415706 0.952173 C\n0.333230 0.415706 0.452173 C\n0.833230 0.584294 0.047827 C\n0.666770 0.584294 0.547827 C\n0.322897 0.077590 0.936436 O\n0.177103 0.077590 0.436436 O\n0.677103 0.922410 0.063564 O\n0.822897 0.922410 0.563564 O\n0.085745 0.067826 0.891174 O\n0.414255 0.067826 0.391174 O\n0.914255 0.932174 0.108826 O\n0.585745 0.932174 0.608826 O\n0.156650 0.954504 0.052684 O\n0.343350 0.954504 0.552684 O\n0.843350 0.045496 0.947316 O\n0.656650 0.045496 0.447316 O\n0.859124 0.035645 0.757437 O\n0.640876 0.035645 0.257437 O\n0.140876 0.964355 0.242563 O\n0.359124 0.964355 0.742563 O\n0.743611 0.708187 0.776769 O\n0.756389 0.708187 0.276769 O\n0.256389 0.291813 0.223231 O\n0.243611 0.291813 0.723231 O\n0.953694 0.463985 0.764092 O\n0.546306 0.463985 0.264092 O\n0.046306 0.536015 0.235908 O\n0.453694 0.536015 0.735908 O\n0.065870 0.797639 0.740539 O\n0.434130 0.797639 0.240539 O\n0.934130 0.202361 0.259461 O\n0.565870 0.202361 0.759461 O\n0.066438 0.643235 0.575225 O\n0.433562 0.643235 0.075225 O\n0.933562 0.356765 0.424775 O\n0.566438 0.356765 0.924775 O\n0.039126 0.257376 0.588440 O\n0.460874 0.257376 0.088440 O\n0.960874 0.742624 0.411560 O\n0.539126 0.742624 0.911560 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-Na-O-P",
"density": 2.278260563874228,
"density_atomic": 0.07288660728904697,
"volume": 960.3959163910658,
"volume_molar": 8.262341991194557,
"formula_full": "Na4 Mn6 P4 H4 C16 O36",
"formula_reduced": "Na2Mn3P2H2(C4O9)2",
"formula_anonymous": "A2B2C2D3E8F18",
"energy": -523.46192135,
"energy_per_atom": -7.478027447857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.72192135,
"band_gap": 0.4316,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.883000Z",
"spacegroup": 14
},
{
"id": "mp-541101",
"created_at": "2022-09-04T14:39:09.126978Z",
"structure_string": "Ho2 H36 C6 S6 O36 F18\n1.0\n6.853739 -11.871025 0.000000\n6.853739 11.871025 0.000000\n0.000000 0.000000 7.525894\nHo H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.099184 0.449165 0.355755 H\n0.650019 0.099184 0.855755 H\n0.449165 0.349981 0.855755 H\n0.550835 0.650019 0.355755 H\n0.349981 0.900816 0.355755 H\n0.900816 0.550835 0.855755 H\n0.900816 0.550835 0.644245 H\n0.349981 0.900816 0.144245 H\n0.550835 0.650019 0.144245 H\n0.449165 0.349981 0.644245 H\n0.650019 0.099184 0.644245 H\n0.099184 0.449165 0.144245 H\n0.362591 0.492110 0.448477 H\n0.870480 0.362591 0.948477 H\n0.492110 0.129520 0.948477 H\n0.507890 0.870480 0.448477 H\n0.129520 0.637409 0.448477 H\n0.637409 0.507890 0.948477 H\n0.637409 0.507890 0.551523 H\n0.129520 0.637409 0.051523 H\n0.507890 0.870480 0.051523 H\n0.492110 0.129520 0.551523 H\n0.870480 0.362591 0.551523 H\n0.362591 0.492110 0.051523 H\n0.279778 0.512860 0.567744 H\n0.766918 0.279778 0.067744 H\n0.512860 0.233082 0.067744 H\n0.487140 0.766918 0.567744 H\n0.233082 0.720222 0.567744 H\n0.720222 0.487140 0.067744 H\n0.720222 0.487140 0.432256 H\n0.233082 0.720222 0.932256 H\n0.487140 0.766918 0.932256 H\n0.512860 0.233082 0.432256 H\n0.766918 0.279778 0.432256 H\n0.279778 0.512860 0.932256 H\n0.231616 0.204793 0.250000 C\n0.026823 0.231616 0.750000 C\n0.204793 0.973177 0.750000 C\n0.795207 0.026823 0.250000 C\n0.973177 0.768384 0.250000 C\n0.768384 0.795207 0.750000 C\n0.383590 0.316604 0.250000 S\n0.066986 0.383590 0.750000 S\n0.316604 0.933014 0.750000 S\n0.683396 0.066986 0.250000 S\n0.933014 0.616410 0.250000 S\n0.616410 0.683396 0.750000 S\n0.143571 0.487817 0.250000 O\n0.655754 0.143571 0.750000 O\n0.487817 0.344246 0.750000 O\n0.512183 0.655754 0.250000 O\n0.344246 0.856429 0.250000 O\n0.856429 0.512183 0.750000 O\n0.337220 0.546522 0.473226 O\n0.790698 0.337220 0.973226 O\n0.546522 0.209302 0.973226 O\n0.453478 0.790698 0.473226 O\n0.209302 0.662780 0.473226 O\n0.662780 0.453478 0.973226 O\n0.662780 0.453478 0.526774 O\n0.209302 0.662780 0.026774 O\n0.453478 0.790698 0.026774 O\n0.546522 0.209302 0.526774 O\n0.790698 0.337220 0.526774 O\n0.337220 0.546522 0.026774 O\n0.443692 0.252991 0.250000 O\n0.190701 0.443692 0.750000 O\n0.252991 0.809299 0.750000 O\n0.747009 0.190701 0.250000 O\n0.809299 0.556308 0.250000 O\n0.556308 0.747009 0.750000 O\n0.397415 0.379350 0.414410 O\n0.018065 0.397415 0.914410 O\n0.379350 0.981935 0.914410 O\n0.620650 0.018065 0.414410 O\n0.981935 0.602585 0.414410 O\n0.602585 0.620650 0.914410 O\n0.602585 0.620650 0.585590 O\n0.981935 0.602585 0.085590 O\n0.620650 0.018065 0.085590 O\n0.379350 0.981935 0.585590 O\n0.018065 0.397415 0.585590 O\n0.397415 0.379350 0.085590 O\n0.166634 0.253401 0.250000 F\n0.913232 0.166634 0.750000 F\n0.253401 0.086768 0.750000 F\n0.746599 0.913232 0.250000 F\n0.086768 0.833366 0.250000 F\n0.833366 0.746599 0.750000 F\n0.207601 0.139305 0.395866 F\n0.068297 0.207601 0.895866 F\n0.139305 0.931703 0.895866 F\n0.860695 0.068297 0.395866 F\n0.931703 0.792399 0.395866 F\n0.792399 0.860695 0.895866 F\n0.792399 0.860695 0.604134 F\n0.931703 0.792399 0.104134 F\n0.860695 0.068297 0.104134 F\n0.139305 0.931703 0.604134 F\n0.068297 0.207601 0.604134 F\n0.207601 0.139305 0.104134 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Ho",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Ho-O-S",
"density": 2.099764313662595,
"density_atomic": 0.08492380903171255,
"volume": 1224.627123839487,
"volume_molar": 7.091227806033983,
"formula_full": "Ho2 H36 C6 S6 O36 F18",
"formula_reduced": "HoH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -596.98466125,
"energy_per_atom": -5.740237127403846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.93666125,
"band_gap": 5.9498,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.237000Z",
"spacegroup": 176
},
{
"id": "mp-649756",
"created_at": "2022-09-04T14:41:05.228917Z",
"structure_string": "Ag4 As4 S24 N16 O8 F24\n1.0\n9.303174 0.000000 0.000000\n0.000000 10.443504 0.000000\n0.000000 0.000000 15.136092\nAg As S N O F\n4 4 24 16 8 24\ndirect\n0.250000 0.000000 0.587980 Ag\n0.250000 0.000000 0.087980 Ag\n0.750000 0.000000 0.412020 Ag\n0.750000 0.000000 0.912020 Ag\n0.500000 0.775168 0.250000 As\n0.500000 0.224832 0.750000 As\n0.000000 0.775168 0.750000 As\n0.000000 0.224832 0.250000 As\n0.929637 0.841338 0.124897 S\n0.070363 0.158662 0.875103 S\n0.664409 0.685950 0.931014 S\n0.402217 0.378263 0.358380 S\n0.664409 0.314050 0.431014 S\n0.597783 0.378263 0.141620 S\n0.929637 0.158662 0.624897 S\n0.429637 0.158662 0.375103 S\n0.164409 0.314050 0.568986 S\n0.402217 0.621737 0.858380 S\n0.597783 0.621737 0.641620 S\n0.335591 0.314050 0.068986 S\n0.835591 0.314050 0.931014 S\n0.902217 0.378263 0.641620 S\n0.097783 0.378263 0.858380 S\n0.097783 0.621737 0.358380 S\n0.335591 0.685950 0.568986 S\n0.902217 0.621737 0.141620 S\n0.429637 0.841338 0.875103 S\n0.570363 0.841338 0.624897 S\n0.070363 0.841338 0.375103 S\n0.835591 0.685950 0.431014 S\n0.164409 0.685950 0.068986 S\n0.570363 0.158662 0.124897 S\n0.048337 0.417516 0.591309 N\n0.895523 0.821510 0.394888 N\n0.451663 0.582484 0.591309 N\n0.951663 0.417516 0.908691 N\n0.548337 0.417516 0.408691 N\n0.951663 0.582484 0.408691 N\n0.104477 0.178490 0.605112 N\n0.395523 0.821510 0.605112 N\n0.895523 0.178490 0.894888 N\n0.548337 0.582484 0.908691 N\n0.104477 0.821510 0.105112 N\n0.395523 0.178490 0.105112 N\n0.604477 0.821510 0.894888 N\n0.451663 0.417516 0.091309 N\n0.048337 0.582484 0.091309 N\n0.604477 0.178490 0.394888 N\n0.148187 0.871657 0.457433 O\n0.351813 0.128343 0.457433 O\n0.648187 0.128343 0.042567 O\n0.851813 0.871657 0.042567 O\n0.648187 0.871657 0.542567 O\n0.351813 0.871657 0.957433 O\n0.851813 0.128343 0.542567 O\n0.148187 0.128343 0.957433 O\n0.495152 0.225411 0.867266 F\n0.504848 0.225411 0.632734 F\n0.863678 0.344488 0.252265 F\n0.134661 0.896200 0.747855 F\n0.004848 0.225411 0.367266 F\n0.363678 0.655512 0.247735 F\n0.636322 0.655512 0.252265 F\n0.495152 0.774589 0.367266 F\n0.363678 0.344488 0.747735 F\n0.995152 0.225411 0.132734 F\n0.636322 0.344488 0.752265 F\n0.863678 0.655512 0.752265 F\n0.865339 0.896200 0.752145 F\n0.134661 0.103800 0.247855 F\n0.136322 0.344488 0.247735 F\n0.136322 0.655512 0.747735 F\n0.634661 0.896200 0.252145 F\n0.004848 0.774589 0.867266 F\n0.365339 0.896200 0.247855 F\n0.504848 0.774589 0.132734 F\n0.365339 0.103800 0.747855 F\n0.634661 0.103800 0.752145 F\n0.995152 0.774589 0.632734 F\n0.865339 0.103800 0.252145 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ag",
"As",
"S",
"N",
"O",
"F"
],
"chemical_system": "Ag-As-F-N-O-S",
"density": 2.607000566421502,
"density_atomic": 0.054399993401114725,
"volume": 1470.58841368096,
"volume_molar": 11.070113034014817,
"formula_full": "Ag4 As4 S24 N16 O8 F24",
"formula_reduced": "AgAsS6N4(OF3)2",
"formula_anonymous": "ABC2D4E6F6",
"energy": -427.59416631,
"energy_per_atom": -5.344927078875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.23416631,
"band_gap": 1.7957999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.235000Z",
"spacegroup": 54
},
{
"id": "mp-743577",
"created_at": "2022-09-04T14:39:19.661577Z",
"structure_string": "Fe1 H12 C2 S2 O12 F6\n1.0\n3.526264 9.401163 0.000000\n-3.526264 9.401163 0.000000\n0.000000 1.595969 6.478354\nFe H C S O F\n1 12 2 2 12 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.819783 0.046262 0.689699 H\n0.046262 0.819783 0.689699 H\n0.180217 0.953738 0.310301 H\n0.953738 0.180217 0.310301 H\n0.822596 0.341818 0.710561 H\n0.341818 0.822596 0.710561 H\n0.177404 0.658182 0.289439 H\n0.658182 0.177404 0.289439 H\n0.776554 0.402718 0.937905 H\n0.402718 0.776554 0.937905 H\n0.223446 0.597282 0.062095 H\n0.597282 0.223446 0.062095 H\n0.275075 0.275075 0.708751 C\n0.724925 0.724925 0.291249 C\n0.376746 0.376746 0.685072 S\n0.623254 0.623254 0.314928 S\n0.383910 0.383910 0.899680 O\n0.616090 0.616090 0.100320 O\n0.228244 0.577109 0.571564 O\n0.577109 0.228244 0.571564 O\n0.771756 0.422891 0.428436 O\n0.422891 0.771756 0.428436 O\n0.951577 0.951577 0.746583 O\n0.048423 0.048423 0.253417 O\n0.859889 0.288699 0.853563 O\n0.288699 0.859889 0.853563 O\n0.140111 0.711301 0.146437 O\n0.711301 0.140111 0.146437 O\n0.262409 0.262409 0.517070 F\n0.737591 0.737591 0.482930 F\n0.088296 0.400146 0.810769 F\n0.400146 0.088296 0.810769 F\n0.911704 0.599854 0.189231 F\n0.599854 0.911704 0.189231 F\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Fe-H-O-S",
"density": 1.7863658078414293,
"density_atomic": 0.08148486810482966,
"volume": 429.5276020447473,
"volume_molar": 7.390501942339235,
"formula_full": "Fe1 H12 C2 S2 O12 F6",
"formula_reduced": "FeH12C2S2(O2F)6",
"formula_anonymous": "AB2C2D6E12F12",
"energy": -200.77240678,
"energy_per_atom": -5.736354479428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.50040678,
"band_gap": 4.3131,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9981775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.860000Z",
"spacegroup": 12
},
{
"id": "mp-1238260",
"created_at": "2022-09-04T14:40:13.153270Z",
"structure_string": "Cs8 Mo8 H16 C16 S8 O56\n1.0\n16.836979 0.000000 0.000000\n0.000000 9.986275 0.000000\n0.000000 5.253153 12.006650\nCs Mo H C S O\n8 8 16 16 8 56\ndirect\n0.902705 0.031672 0.711886 Cs\n0.597295 0.031672 0.211886 Cs\n0.097295 0.968328 0.288114 Cs\n0.402705 0.968328 0.788114 Cs\n0.518203 0.522995 0.187602 Cs\n0.981797 0.522995 0.687602 Cs\n0.481797 0.477005 0.812398 Cs\n0.018203 0.477005 0.312398 Cs\n0.640742 0.766756 0.883613 Mo\n0.859258 0.766756 0.383613 Mo\n0.359258 0.233244 0.116387 Mo\n0.140742 0.233244 0.616387 Mo\n0.635259 0.130321 0.839217 Mo\n0.864741 0.130321 0.339217 Mo\n0.364741 0.869679 0.160783 Mo\n0.135259 0.869679 0.660783 Mo\n0.706785 0.569920 0.089214 H\n0.793215 0.569920 0.589214 H\n0.293215 0.430080 0.910786 H\n0.206785 0.430080 0.410786 H\n0.706371 0.487217 0.007207 H\n0.793629 0.487217 0.507207 H\n0.293629 0.512783 0.992793 H\n0.206371 0.512783 0.492793 H\n0.665140 0.425497 0.685925 H\n0.834860 0.425497 0.185925 H\n0.334860 0.574503 0.314075 H\n0.165140 0.574503 0.814075 H\n0.632710 0.340696 0.614412 H\n0.867290 0.340696 0.114412 H\n0.367290 0.659304 0.385588 H\n0.132710 0.659304 0.885588 H\n0.788376 0.689949 0.783346 C\n0.711624 0.689949 0.283346 C\n0.211624 0.310051 0.216654 C\n0.288376 0.310051 0.716654 C\n0.717724 0.620374 0.745770 C\n0.782276 0.620374 0.245770 C\n0.282276 0.379626 0.254230 C\n0.217724 0.379626 0.754230 C\n0.799740 0.247352 0.857805 C\n0.700260 0.247352 0.357805 C\n0.200260 0.752648 0.142195 C\n0.299740 0.752648 0.642195 C\n0.744562 0.296263 0.932664 C\n0.755438 0.296263 0.432664 C\n0.255438 0.703737 0.067336 C\n0.244562 0.703737 0.567336 C\n0.669033 0.905563 0.989927 S\n0.830967 0.905563 0.489927 S\n0.330967 0.094437 0.010073 S\n0.169033 0.094437 0.510073 S\n0.630844 0.995592 0.724008 S\n0.869156 0.995592 0.224008 S\n0.369156 0.004408 0.275992 S\n0.130844 0.004408 0.775992 S\n0.540735 0.717184 0.906461 O\n0.959265 0.717184 0.406461 O\n0.459265 0.282816 0.093539 O\n0.040735 0.282816 0.593539 O\n0.536192 0.151599 0.866041 O\n0.963808 0.151599 0.366041 O\n0.463808 0.848401 0.133959 O\n0.036192 0.848401 0.633959 O\n0.676057 0.561794 0.026162 O\n0.823943 0.561794 0.526162 O\n0.323943 0.438206 0.973838 O\n0.176057 0.438206 0.473838 O\n0.626758 0.346849 0.686756 O\n0.873242 0.346849 0.186756 O\n0.373242 0.653151 0.313244 O\n0.126758 0.653151 0.813244 O\n0.765614 0.757738 0.844508 O\n0.734386 0.757738 0.344508 O\n0.234386 0.242262 0.155492 O\n0.265614 0.242262 0.655492 O\n0.649151 0.640351 0.779557 O\n0.850849 0.640351 0.279557 O\n0.350849 0.359649 0.220443 O\n0.149151 0.359649 0.720443 O\n0.857337 0.679649 0.755311 O\n0.642663 0.679649 0.255311 O\n0.142663 0.320351 0.244689 O\n0.357337 0.320351 0.744689 O\n0.729222 0.545849 0.689086 O\n0.770778 0.545849 0.189086 O\n0.270778 0.454151 0.310914 O\n0.229222 0.454151 0.810914 O\n0.760308 0.183201 0.804482 O\n0.739692 0.183201 0.304482 O\n0.239692 0.816799 0.195518 O\n0.260308 0.816799 0.695518 O\n0.671830 0.252017 0.938048 O\n0.828170 0.252017 0.438048 O\n0.328170 0.747983 0.061952 O\n0.171830 0.747983 0.561952 O\n0.872052 0.270694 0.850616 O\n0.627948 0.270694 0.350616 O\n0.127948 0.729306 0.149384 O\n0.372052 0.729306 0.649384 O\n0.769698 0.376273 0.978522 O\n0.730302 0.376273 0.478522 O\n0.230302 0.623727 0.021478 O\n0.269698 0.623727 0.521478 O\n0.484012 0.323627 0.549662 O\n0.015988 0.323627 0.049662 O\n0.515988 0.676373 0.450338 O\n0.984012 0.676373 0.950338 O\n0.981721 0.764224 0.994868 O\n0.518279 0.764224 0.494868 O\n0.018279 0.235776 0.005132 O\n0.481721 0.235776 0.505132 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Cs",
"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cs-H-Mo-O-S",
"density": 2.6251913836048546,
"density_atomic": 0.05547898157378125,
"volume": 2018.7825519300802,
"volume_molar": 10.854814903174066,
"formula_full": "Cs8 Mo8 H16 C16 S8 O56",
"formula_reduced": "CsMoH2C2SO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -762.6933718399999,
"energy_per_atom": -6.809762248571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -694.58137184,
"band_gap": 0.0176,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.070000Z",
"spacegroup": 14
},
{
"id": "mp-1202335",
"created_at": "2022-09-04T14:39:19.767758Z",
"structure_string": "Be2 H32 C8 S4 Cl4 O8\n1.0\n8.083105 0.081585 0.901824\n2.734681 7.860810 0.496753\n0.054838 0.015728 10.824842\nBe H C S Cl O\n2 32 8 4 4 8\ndirect\n0.372446 0.774975 0.254248 Be\n0.627554 0.225025 0.745752 Be\n0.228108 0.967344 0.926133 H\n0.771892 0.032656 0.073867 H\n0.107572 0.194211 0.932974 H\n0.892428 0.805789 0.067026 H\n0.344255 0.116250 0.934340 H\n0.655745 0.883750 0.065660 H\n0.219770 0.269628 0.263347 H\n0.780230 0.730372 0.736653 H\n0.334358 0.280313 0.110662 H\n0.665642 0.719687 0.889338 H\n0.096894 0.371201 0.134680 H\n0.903106 0.628799 0.865320 H\n0.025519 0.779321 0.554776 H\n0.974481 0.220679 0.445224 H\n0.142638 0.740125 0.693218 H\n0.857362 0.259875 0.306782 H\n0.097334 0.944240 0.610468 H\n0.902666 0.055760 0.389532 H\n0.592622 0.758741 0.544188 H\n0.407378 0.241259 0.455812 H\n0.400192 0.926552 0.612941 H\n0.599808 0.073448 0.387059 H\n0.471629 0.716429 0.686506 H\n0.528371 0.283571 0.313494 H\n0.627331 0.556054 0.182538 H\n0.372669 0.443946 0.817462 H\n0.674026 0.671643 0.280161 H\n0.325974 0.328357 0.719839 H\n0.128819 0.684333 0.256571 H\n0.871181 0.315667 0.743429 H\n0.249637 0.649511 0.122305 H\n0.750363 0.350489 0.877695 H\n0.221816 0.089802 0.962295 C\n0.778184 0.910198 0.037705 C\n0.214399 0.269243 0.162776 C\n0.785601 0.730757 0.837224 C\n0.125067 0.806480 0.602128 C\n0.874933 0.193520 0.397872 C\n0.462794 0.788882 0.597661 C\n0.537206 0.211118 0.402339 C\n0.192946 0.071767 0.127515 S\n0.807054 0.928233 0.872485 S\n0.327544 0.722816 0.508099 S\n0.672456 0.277184 0.491901 S\n0.752636 0.370128 0.063558 Cl\n0.247364 0.629872 0.936442 Cl\n0.882062 0.713446 0.343495 Cl\n0.117938 0.286554 0.656505 Cl\n0.369775 0.935983 0.161435 O\n0.630225 0.064017 0.838565 O\n0.302929 0.847969 0.392969 O\n0.697071 0.152031 0.607031 O\n0.574786 0.641469 0.251147 O\n0.425214 0.358531 0.748853 O\n0.250281 0.668426 0.213540 O\n0.749719 0.331574 0.786460 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Be-C-Cl-H-O-S",
"density": 1.3198151941352376,
"density_atomic": 0.08467378609573661,
"volume": 684.9817715062625,
"volume_molar": 7.112166631111845,
"formula_full": "Be2 H32 C8 S4 Cl4 O8",
"formula_reduced": "BeH16C4S2(ClO2)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -296.74730377,
"energy_per_atom": -5.116332823620689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.79530377,
"band_gap": 4.3852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.897000Z",
"spacegroup": 2
},
{
"id": "mp-1199360",
"created_at": "2022-09-04T14:41:08.304824Z",
"structure_string": "Sn2 H14 C6 N2 O10 F2\n1.0\n6.208207 0.000000 0.000000\n-1.801515 7.705353 0.000000\n-0.620840 -1.854236 7.946865\nSn H C N O F\n2 14 6 2 10 2\ndirect\n0.777845 0.524769 0.825245 Sn\n0.222155 0.475231 0.174755 Sn\n0.781235 0.866795 0.189203 H\n0.218765 0.133205 0.810797 H\n0.640947 0.888328 0.362315 H\n0.359053 0.111672 0.637685 H\n0.787216 0.072967 0.307199 H\n0.212784 0.927033 0.692801 H\n0.850152 0.147675 0.928788 H\n0.149848 0.852325 0.071212 H\n0.627553 0.055281 0.971886 H\n0.372447 0.944719 0.028114 H\n0.962188 0.797657 0.434538 H\n0.037812 0.202343 0.565462 H\n0.128467 0.964023 0.347279 H\n0.871533 0.035977 0.652721 H\n0.508848 0.698828 0.612684 C\n0.491152 0.301172 0.387316 C\n0.347108 0.637550 0.739156 C\n0.652892 0.362450 0.260844 C\n0.985321 0.933885 0.416293 C\n0.014679 0.066115 0.583707 C\n0.782915 0.941178 0.311078 N\n0.217085 0.058822 0.688922 N\n0.700231 0.661483 0.626264 O\n0.299769 0.338517 0.373736 O\n0.445374 0.775905 0.506386 O\n0.554626 0.224095 0.493614 O\n0.170390 0.689486 0.743085 O\n0.829610 0.310514 0.256915 O\n0.408599 0.538336 0.829962 O\n0.591401 0.461664 0.170038 O\n0.690927 0.100391 0.880329 O\n0.309073 0.899609 0.119671 O\n0.864475 0.771270 0.007194 F\n0.135525 0.228730 0.992806 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sn",
"density": 2.4007167071219886,
"density_atomic": 0.09469955466945686,
"volume": 380.14962293809987,
"volume_molar": 6.359207053317117,
"formula_full": "Sn2 H14 C6 N2 O10 F2",
"formula_reduced": "SnH7C3NO5F",
"formula_anonymous": "ABCD3E5F7",
"energy": -221.7633372,
"energy_per_atom": -6.1600927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.2473372,
"band_gap": 3.0788,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.711000Z",
"spacegroup": 2
},
{
"id": "mp-558675",
"created_at": "2022-09-04T14:39:19.792962Z",
"structure_string": "Sb8 Te12 Mo4 C16 O16 F48\n1.0\n8.585744 0.000000 0.000000\n0.000000 14.866453 0.000000\n0.000000 0.000000 15.603405\nSb Te Mo C O F\n8 12 4 16 16 48\ndirect\n0.750000 0.443568 0.344366 Sb\n0.750000 0.056432 0.844366 Sb\n0.250000 0.943568 0.155634 Sb\n0.750000 0.746677 0.537902 Sb\n0.750000 0.753323 0.037902 Sb\n0.250000 0.556432 0.655634 Sb\n0.250000 0.246677 0.962098 Sb\n0.250000 0.253323 0.462098 Sb\n0.750000 0.445011 0.628657 Te\n0.088676 0.688431 0.284808 Te\n0.411324 0.811569 0.784808 Te\n0.588676 0.311569 0.715192 Te\n0.750000 0.054989 0.128657 Te\n0.411324 0.688431 0.284808 Te\n0.911324 0.311569 0.715192 Te\n0.911324 0.188431 0.215192 Te\n0.088676 0.811569 0.784808 Te\n0.250000 0.945011 0.871343 Te\n0.250000 0.554989 0.371343 Te\n0.588676 0.188431 0.215192 Te\n0.750000 0.445156 0.813144 Mo\n0.250000 0.945156 0.686856 Mo\n0.250000 0.554844 0.186856 Mo\n0.750000 0.054844 0.313144 Mo\n0.546945 0.014025 0.369436 C\n0.453055 0.514025 0.130564 C\n0.250000 0.081172 0.701612 C\n0.250000 0.621754 0.070049 C\n0.750000 0.581172 0.798388 C\n0.750000 0.918828 0.298388 C\n0.046945 0.514025 0.130564 C\n0.250000 0.418828 0.201612 C\n0.546945 0.485975 0.869436 C\n0.953055 0.014025 0.369436 C\n0.453055 0.985975 0.630564 C\n0.046945 0.985975 0.630564 C\n0.750000 0.121754 0.429951 C\n0.250000 0.878246 0.570049 C\n0.953055 0.485975 0.869436 C\n0.750000 0.378246 0.929951 C\n0.435285 0.508765 0.904164 O\n0.250000 0.843326 0.504311 O\n0.750000 0.156674 0.495689 O\n0.935285 0.491235 0.095836 O\n0.935285 0.008765 0.595836 O\n0.564715 0.491235 0.095836 O\n0.750000 0.658516 0.791284 O\n0.250000 0.158516 0.708716 O\n0.750000 0.343326 0.995689 O\n0.435285 0.991235 0.404164 O\n0.064715 0.508765 0.904164 O\n0.750000 0.841484 0.291284 O\n0.064715 0.991235 0.404164 O\n0.564715 0.008765 0.595836 O\n0.250000 0.656674 0.004311 O\n0.250000 0.341484 0.208716 O\n0.593176 0.106144 0.769488 F\n0.591320 0.786721 0.957294 F\n0.250000 0.665297 0.590581 F\n0.908680 0.786721 0.957294 F\n0.406824 0.606144 0.730512 F\n0.093176 0.606144 0.730512 F\n0.250000 0.126144 0.915458 F\n0.750000 0.945977 0.779411 F\n0.911045 0.007262 0.915992 F\n0.408680 0.286721 0.542706 F\n0.088955 0.507262 0.584008 F\n0.250000 0.373856 0.415458 F\n0.750000 0.626144 0.584542 F\n0.250000 0.445977 0.720589 F\n0.911045 0.492738 0.415992 F\n0.250000 0.133368 0.507211 F\n0.091320 0.213279 0.042706 F\n0.588955 0.007262 0.915992 F\n0.408680 0.213279 0.042706 F\n0.406824 0.893856 0.230512 F\n0.093176 0.893856 0.230512 F\n0.906824 0.106144 0.769488 F\n0.750000 0.334703 0.409419 F\n0.091320 0.286721 0.542706 F\n0.250000 0.834703 0.090581 F\n0.250000 0.054023 0.220589 F\n0.592544 0.780145 0.620167 F\n0.906824 0.393856 0.269488 F\n0.908680 0.713279 0.457294 F\n0.250000 0.366632 0.007211 F\n0.907456 0.719855 0.120167 F\n0.750000 0.165297 0.909419 F\n0.907456 0.780145 0.620167 F\n0.407456 0.280145 0.879833 F\n0.088955 0.992738 0.084008 F\n0.092544 0.219855 0.379833 F\n0.593176 0.393856 0.269488 F\n0.592544 0.719855 0.120167 F\n0.750000 0.873856 0.084542 F\n0.750000 0.554023 0.279411 F\n0.411045 0.992738 0.084008 F\n0.750000 0.866632 0.492789 F\n0.588955 0.492738 0.415992 F\n0.407456 0.219855 0.379833 F\n0.750000 0.633368 0.992789 F\n0.411045 0.507262 0.584008 F\n0.092544 0.280145 0.879833 F\n0.591320 0.713279 0.457294 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Sb",
"Te",
"Mo",
"C",
"O",
"F"
],
"chemical_system": "C-F-Mo-O-Sb-Te",
"density": 3.5427778574233066,
"density_atomic": 0.05221901324703566,
"volume": 1991.611743178694,
"volume_molar": 11.53246755451064,
"formula_full": "Sb8 Te12 Mo4 C16 O16 F48",
"formula_reduced": "Sb2Te3MoC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -621.4327109799999,
"energy_per_atom": -5.975314528653845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.39271098,
"band_gap": 2.0766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4446786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.303000Z",
"spacegroup": 62
},
{
"id": "mp-1235184",
"created_at": "2022-09-04T14:41:10.947009Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.120866 4.120244 -0.000187\n-4.120979 -4.120357 0.000070\n-2.060309 2.059852 8.846498\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.408871 0.001982 0.186238 Sr\n0.904872 0.498038 0.186244 Sr\n0.095127 0.498045 0.813757 Sr\n0.591129 0.001985 0.813761 Sr\n0.000000 0.750013 0.499999 Li\n0.500004 0.500571 0.999993 Mn\n0.000000 0.999446 0.999998 Mn\n0.500003 0.250000 0.499998 Cu\n0.500004 0.750009 0.499996 Cu\n0.999999 0.250003 0.499996 Cu\n0.176128 0.001256 0.650794 S\n0.673127 0.498679 0.650784 S\n0.326861 0.498677 0.349240 S\n0.823869 0.001248 0.349221 S\n0.248779 0.250013 0.002423 O\n0.750079 0.750011 0.999843 O\n0.751222 0.250012 0.997570 O\n0.249924 0.750011 0.000147 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.699343132972754,
"density_atomic": 0.05991605327134279,
"volume": 300.4203217205097,
"volume_molar": 10.05096369202997,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -108.79410221,
"energy_per_atom": -6.044116789444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.69810221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9470069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.131000Z",
"spacegroup": 21
}
]
}