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=energy_uncorrected&page=9",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=7",
"results": [
{
"id": "mp-1198154",
"created_at": "2022-09-04T14:41:35.131950Z",
"structure_string": "B88 H144 C32 S16 N8 Cl8\n1.0\n-0.003683 0.000000 10.467647\n14.299619 0.000000 -0.121509\n0.000000 22.520505 0.000000\nB H C S N Cl\n88 144 32 16 8 8\ndirect\n0.251246 0.931012 0.190469 B\n0.248754 0.068988 0.690469 B\n0.748754 0.068988 0.809531 B\n0.751246 0.931012 0.309531 B\n0.252169 0.055517 0.190762 B\n0.247831 0.944483 0.690762 B\n0.747831 0.944483 0.809238 B\n0.752169 0.055517 0.309238 B\n0.388762 0.993504 0.215009 B\n0.111238 0.006496 0.715009 B\n0.611238 0.006496 0.784991 B\n0.888762 0.993504 0.284991 B\n0.407682 0.094397 0.169639 B\n0.092318 0.905603 0.669639 B\n0.592318 0.905603 0.830361 B\n0.907682 0.094397 0.330361 B\n0.502248 0.994018 0.155810 B\n0.997752 0.005982 0.655810 B\n0.497752 0.005982 0.844190 B\n0.002248 0.994018 0.344190 B\n0.434550 0.056283 0.095513 B\n0.065450 0.943717 0.595513 B\n0.565450 0.943717 0.904487 B\n0.934550 0.056283 0.404487 B\n0.433486 0.931800 0.095379 B\n0.066514 0.068200 0.595379 B\n0.566514 0.068200 0.904621 B\n0.933486 0.931800 0.404621 B\n0.280700 0.892132 0.117445 B\n0.219300 0.107868 0.617445 B\n0.719300 0.107868 0.882555 B\n0.780700 0.892132 0.382555 B\n0.282627 0.095407 0.117936 B\n0.217373 0.904593 0.617936 B\n0.717373 0.904593 0.882064 B\n0.782627 0.095407 0.382064 B\n0.406305 0.893230 0.169404 B\n0.093695 0.106770 0.669404 B\n0.593695 0.106770 0.830596 B\n0.906305 0.893230 0.330596 B\n0.598585 0.406551 0.885422 B\n0.901415 0.593449 0.385422 B\n0.401415 0.593449 0.114578 B\n0.098585 0.406551 0.614578 B\n0.709267 0.410068 0.825482 B\n0.790733 0.589932 0.325482 B\n0.290733 0.589932 0.174518 B\n0.209267 0.410068 0.674518 B\n0.549860 0.447858 0.814757 B\n0.950140 0.552142 0.314757 B\n0.450140 0.552142 0.185243 B\n0.049860 0.447858 0.685243 B\n0.550690 0.572572 0.817256 B\n0.949310 0.427428 0.317256 B\n0.449310 0.427428 0.182744 B\n0.050690 0.572572 0.682744 B\n0.710610 0.610262 0.829546 B\n0.789390 0.389738 0.329546 B\n0.289390 0.389738 0.170454 B\n0.210610 0.610262 0.670454 B\n0.599932 0.607189 0.889474 B\n0.900068 0.392811 0.389474 B\n0.400068 0.392811 0.110526 B\n0.099932 0.607189 0.610526 B\n0.807392 0.510162 0.833371 B\n0.692608 0.489838 0.333371 B\n0.192608 0.489838 0.166629 B\n0.307392 0.510162 0.666629 B\n0.625994 0.504784 0.931259 B\n0.874006 0.495216 0.431259 B\n0.374006 0.495216 0.068741 B\n0.125994 0.504784 0.568741 B\n0.678781 0.512288 0.782996 B\n0.821219 0.487712 0.282996 B\n0.321219 0.487712 0.217004 B\n0.178781 0.512288 0.717004 B\n0.499951 0.506908 0.880150 B\n0.000049 0.493092 0.380150 B\n0.500049 0.493092 0.119850 B\n0.999951 0.506908 0.619850 B\n0.054981 0.970915 0.022943 B\n0.445019 0.029085 0.522943 B\n0.945019 0.029085 0.977057 B\n0.554981 0.970915 0.477057 B\n0.969348 0.502483 0.963391 B\n0.530652 0.497517 0.463391 B\n0.030652 0.497517 0.036609 B\n0.469348 0.502483 0.536609 B\n0.077431 0.237712 0.915742 H\n0.422569 0.762288 0.415742 H\n0.922569 0.762288 0.084258 H\n0.577431 0.237712 0.584258 H\n0.130442 0.344075 0.896811 H\n0.369558 0.655925 0.396811 H\n0.869558 0.655925 0.103189 H\n0.630442 0.344075 0.603189 H\n0.111657 0.673130 0.895970 H\n0.388343 0.326870 0.395970 H\n0.888343 0.326870 0.104030 H\n0.611657 0.673130 0.604030 H\n0.076891 0.782522 0.914323 H\n0.423109 0.217478 0.414323 H\n0.923109 0.217478 0.085677 H\n0.576891 0.782522 0.585677 H\n0.176121 0.888779 0.219951 H\n0.323879 0.111220 0.719951 H\n0.823879 0.111220 0.780049 H\n0.676121 0.888779 0.280049 H\n0.177658 0.097028 0.220454 H\n0.322342 0.902972 0.720454 H\n0.822342 0.902972 0.779546 H\n0.677658 0.097028 0.279546 H\n0.418691 0.993310 0.266153 H\n0.081309 0.006690 0.766153 H\n0.581309 0.006690 0.733847 H\n0.918691 0.993310 0.233847 H\n0.450690 0.166933 0.187113 H\n0.049310 0.833067 0.687113 H\n0.549310 0.833067 0.812887 H\n0.950690 0.166933 0.312887 H\n0.615148 0.994399 0.163740 H\n0.884852 0.005601 0.663740 H\n0.384852 0.005601 0.836260 H\n0.115148 0.994399 0.336260 H\n0.489229 0.098413 0.057608 H\n0.010771 0.901587 0.557608 H\n0.510771 0.901587 0.942392 H\n0.989229 0.098413 0.442392 H\n0.487352 0.890075 0.057349 H\n0.012648 0.109925 0.557349 H\n0.512648 0.109925 0.942651 H\n0.987352 0.890075 0.442651 H\n0.226378 0.828348 0.095063 H\n0.273622 0.171652 0.595063 H\n0.773622 0.171652 0.904937 H\n0.726378 0.828348 0.404937 H\n0.228584 0.158532 0.095343 H\n0.271416 0.841468 0.595343 H\n0.771416 0.841468 0.904657 H\n0.728584 0.158532 0.404657 H\n0.448043 0.820784 0.186768 H\n0.051957 0.179216 0.686768 H\n0.551957 0.179216 0.813232 H\n0.948043 0.820784 0.313232 H\n0.572195 0.333794 0.908140 H\n0.927805 0.666206 0.408140 H\n0.427805 0.666206 0.091860 H\n0.072195 0.333794 0.591860 H\n0.756211 0.339573 0.808222 H\n0.743789 0.660427 0.308222 H\n0.243789 0.660427 0.191778 H\n0.256211 0.339573 0.691778 H\n0.476871 0.403267 0.785121 H\n0.023129 0.596733 0.285121 H\n0.523129 0.596733 0.214879 H\n0.976871 0.403267 0.714879 H\n0.478286 0.619529 0.789397 H\n0.021714 0.380471 0.289397 H\n0.521714 0.380471 0.210603 H\n0.978286 0.619529 0.710603 H\n0.758106 0.682711 0.815053 H\n0.741894 0.317289 0.315053 H\n0.241894 0.317289 0.184947 H\n0.258106 0.682711 0.684947 H\n0.574213 0.677498 0.914902 H\n0.925787 0.322502 0.414902 H\n0.425787 0.322502 0.085098 H\n0.074213 0.677498 0.585098 H\n0.918730 0.511016 0.824536 H\n0.581270 0.488984 0.324536 H\n0.081270 0.488984 0.175464 H\n0.418730 0.511016 0.675464 H\n0.626455 0.502090 0.983744 H\n0.873545 0.497910 0.483744 H\n0.373545 0.497910 0.016256 H\n0.126455 0.502090 0.516256 H\n0.699863 0.514933 0.730973 H\n0.800137 0.485067 0.230973 H\n0.300137 0.485067 0.269027 H\n0.199863 0.514933 0.769027 H\n0.392670 0.505671 0.897796 H\n0.107330 0.494329 0.397796 H\n0.607330 0.494329 0.102204 H\n0.892670 0.505671 0.602204 H\n0.298186 0.261099 0.943551 H\n0.201814 0.738901 0.443551 H\n0.701814 0.738901 0.056449 H\n0.798186 0.261099 0.556449 H\n0.275054 0.165710 0.892942 H\n0.224946 0.834290 0.392942 H\n0.724946 0.834290 0.107058 H\n0.775054 0.165710 0.607058 H\n0.336436 0.275577 0.866300 H\n0.163564 0.724423 0.366300 H\n0.663564 0.724423 0.133700 H\n0.836436 0.275577 0.633700 H\n0.993732 0.270817 0.821270 H\n0.506268 0.729183 0.321270 H\n0.006268 0.729183 0.178730 H\n0.493732 0.270817 0.678730 H\n0.148309 0.307131 0.795374 H\n0.351691 0.692869 0.295374 H\n0.851691 0.692869 0.204626 H\n0.648309 0.307131 0.704626 H\n0.117071 0.185937 0.811296 H\n0.382929 0.814063 0.311296 H\n0.882929 0.814063 0.188704 H\n0.617071 0.185937 0.688704 H\n0.997587 0.735099 0.815442 H\n0.502413 0.264901 0.315442 H\n0.002413 0.264901 0.184558 H\n0.497587 0.735099 0.684558 H\n0.101410 0.835659 0.813937 H\n0.398590 0.164341 0.313937 H\n0.898590 0.164341 0.186063 H\n0.601410 0.835659 0.686063 H\n0.161087 0.722727 0.793522 H\n0.338913 0.277273 0.293522 H\n0.838913 0.277273 0.206478 H\n0.661087 0.722727 0.706478 H\n0.285376 0.756533 0.945858 H\n0.214624 0.243467 0.445858 H\n0.714624 0.243467 0.054142 H\n0.785376 0.756533 0.554142 H\n0.327261 0.710623 0.874190 H\n0.172739 0.289377 0.374190 H\n0.672739 0.289377 0.125810 H\n0.827261 0.710623 0.625810 H\n0.293408 0.832850 0.882800 H\n0.206592 0.167150 0.382800 H\n0.706592 0.167150 0.117200 H\n0.793408 0.832850 0.617200 H\n0.750947 0.449013 0.894986 C\n0.749053 0.550987 0.394986 C\n0.249053 0.550987 0.105014 C\n0.250947 0.449013 0.605014 C\n0.194806 0.993560 0.130948 C\n0.305194 0.006440 0.630948 C\n0.805194 0.006440 0.869052 C\n0.694806 0.993560 0.369052 C\n0.751906 0.564545 0.897421 C\n0.748094 0.435455 0.397421 C\n0.248094 0.435455 0.102579 C\n0.251906 0.564545 0.602579 C\n0.300098 0.993969 0.075996 C\n0.199902 0.006031 0.575996 C\n0.699902 0.006031 0.924004 C\n0.800098 0.993969 0.424004 C\n0.271890 0.241822 0.898129 C\n0.228110 0.758178 0.398129 C\n0.728110 0.758178 0.101871 C\n0.771890 0.241822 0.601871 C\n0.096490 0.258106 0.824109 C\n0.403510 0.741894 0.324109 C\n0.903510 0.741894 0.175891 C\n0.596490 0.258106 0.675891 C\n0.095327 0.760464 0.822577 C\n0.404673 0.239536 0.322577 C\n0.904673 0.239536 0.177423 C\n0.595327 0.760464 0.677423 C\n0.269716 0.762098 0.897970 C\n0.230284 0.237902 0.397970 C\n0.730284 0.237902 0.102030 C\n0.769716 0.762098 0.602030 C\n0.032415 0.996756 0.105872 S\n0.467585 0.003244 0.605872 S\n0.967585 0.003244 0.894128 S\n0.532415 0.996756 0.394128 S\n0.229174 0.998372 0.003906 S\n0.270826 0.001628 0.503906 S\n0.770826 0.001628 0.996094 S\n0.729174 0.998372 0.496094 S\n0.864074 0.396228 0.943761 S\n0.635926 0.603772 0.443761 S\n0.135926 0.603772 0.056239 S\n0.364074 0.396228 0.556239 S\n0.867309 0.611768 0.948284 S\n0.632691 0.388232 0.448284 S\n0.132691 0.388232 0.051716 S\n0.367309 0.611768 0.551716 S\n0.138675 0.273198 0.886654 N\n0.361325 0.726802 0.386654 N\n0.861325 0.726802 0.113346 N\n0.638675 0.273198 0.613346 N\n0.132029 0.742493 0.885515 N\n0.367971 0.257507 0.385515 N\n0.867971 0.257507 0.114485 N\n0.632029 0.742493 0.614485 N\n0.022791 0.834306 0.009851 Cl\n0.477209 0.165694 0.509851 Cl\n0.977209 0.165694 0.990149 Cl\n0.522791 0.834306 0.490149 Cl\n0.117299 0.506123 0.908916 Cl\n0.382701 0.493877 0.408916 Cl\n0.882701 0.493877 0.091084 Cl\n0.617299 0.506123 0.591084 Cl\n",
"nsites": 296,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-S",
"density": 1.1771145844680744,
"density_atomic": 0.08780946878048247,
"volume": 3370.9348673999984,
"volume_molar": 6.858190629822542,
"formula_full": "B88 H144 C32 S16 N8 Cl8",
"formula_reduced": "B11H18C4S2NCl",
"formula_anonymous": "ABC2D4E11F18",
"energy": -1585.28760876,
"energy_per_atom": -5.355701380945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1569.43960876,
"band_gap": 3.5256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.164000Z",
"spacegroup": 14
},
{
"id": "mp-1204696",
"created_at": "2022-09-04T14:41:09.571865Z",
"structure_string": "Al24 P24 H64 C16 N8 O104\n1.0\n0.000000 -10.506482 0.000000\n-13.936903 0.000000 0.000000\n0.000000 0.000000 -17.480327\nAl P H C N O\n24 24 64 16 8 104\ndirect\n0.628202 0.441998 0.892089 Al\n0.871798 0.941998 0.107911 Al\n0.128202 0.558002 0.607911 Al\n0.371798 0.058002 0.392089 Al\n0.371798 0.558002 0.107911 Al\n0.128202 0.058002 0.892089 Al\n0.871798 0.441998 0.392089 Al\n0.628202 0.941998 0.607911 Al\n0.668381 0.520102 0.695788 Al\n0.831619 0.020102 0.304212 Al\n0.168381 0.479898 0.804212 Al\n0.331619 0.979898 0.195788 Al\n0.331619 0.479898 0.304212 Al\n0.168381 0.979898 0.695788 Al\n0.831619 0.520102 0.195788 Al\n0.668381 0.020102 0.804212 Al\n0.871040 0.760335 0.803145 Al\n0.628960 0.260335 0.196855 Al\n0.371040 0.239665 0.696855 Al\n0.128960 0.739665 0.303145 Al\n0.128960 0.239665 0.196855 Al\n0.371040 0.739665 0.803145 Al\n0.628960 0.760335 0.303145 Al\n0.871040 0.260335 0.696855 Al\n0.869822 0.933462 0.919504 P\n0.630178 0.433462 0.080496 P\n0.369822 0.066538 0.580496 P\n0.130178 0.566538 0.419504 P\n0.130178 0.066538 0.080496 P\n0.369822 0.566538 0.919504 P\n0.630178 0.933462 0.419504 P\n0.869822 0.433462 0.580496 P\n0.871601 0.536087 0.831842 P\n0.628399 0.036087 0.168158 P\n0.371601 0.463913 0.668158 P\n0.128399 0.963913 0.331842 P\n0.128399 0.463913 0.168158 P\n0.371601 0.963913 0.831842 P\n0.628399 0.536087 0.331842 P\n0.871601 0.036087 0.668158 P\n0.628891 0.747129 0.702837 P\n0.871109 0.247129 0.297163 P\n0.128891 0.252871 0.797163 P\n0.371109 0.752871 0.202837 P\n0.371109 0.252871 0.297163 P\n0.128891 0.752871 0.702837 P\n0.871109 0.747129 0.202837 P\n0.628891 0.247129 0.797163 P\n0.485322 0.271351 0.941286 H\n0.014678 0.771351 0.058714 H\n0.985322 0.728649 0.558714 H\n0.514678 0.228649 0.441286 H\n0.514678 0.728649 0.058714 H\n0.985322 0.228649 0.941286 H\n0.014678 0.271351 0.441286 H\n0.485322 0.771351 0.558714 H\n0.362493 0.209225 0.909970 H\n0.137507 0.709225 0.090030 H\n0.862493 0.790775 0.590030 H\n0.637507 0.290775 0.409970 H\n0.637507 0.790775 0.090030 H\n0.862493 0.290775 0.909970 H\n0.137507 0.209225 0.409970 H\n0.362493 0.709225 0.590030 H\n0.055010 0.356155 0.006929 H\n0.444990 0.856155 0.993071 H\n0.555010 0.643845 0.493071 H\n0.944990 0.143845 0.506929 H\n0.944990 0.643845 0.993071 H\n0.555010 0.143845 0.006929 H\n0.444990 0.356155 0.506929 H\n0.055010 0.856155 0.493071 H\n0.919946 0.419541 0.970053 H\n0.580054 0.919541 0.029947 H\n0.419946 0.580459 0.529947 H\n0.080054 0.080459 0.470053 H\n0.080054 0.580459 0.029947 H\n0.419946 0.080459 0.970053 H\n0.580054 0.419541 0.470053 H\n0.919946 0.919541 0.529947 H\n0.907436 0.356877 0.058397 H\n0.592564 0.856877 0.941603 H\n0.407436 0.643123 0.441603 H\n0.092564 0.143123 0.558397 H\n0.092564 0.643123 0.941603 H\n0.407436 0.143123 0.058397 H\n0.592564 0.356877 0.558397 H\n0.907436 0.856877 0.441603 H\n0.859976 0.183462 0.056079 H\n0.640024 0.683462 0.943921 H\n0.359976 0.816538 0.443921 H\n0.140024 0.316538 0.556079 H\n0.140024 0.816538 0.943921 H\n0.359976 0.316538 0.056079 H\n0.640024 0.183462 0.556079 H\n0.859976 0.683462 0.443921 H\n0.733415 0.253775 0.015837 H\n0.766585 0.753775 0.984163 H\n0.233415 0.746225 0.484163 H\n0.266585 0.246225 0.515837 H\n0.266585 0.746225 0.984163 H\n0.233415 0.246225 0.015837 H\n0.766585 0.253775 0.515837 H\n0.733415 0.753775 0.484163 H\n0.786282 0.147338 0.967531 H\n0.713718 0.647338 0.032469 H\n0.286282 0.852662 0.532469 H\n0.213718 0.352662 0.467531 H\n0.213718 0.852662 0.032469 H\n0.286282 0.352662 0.967531 H\n0.713718 0.147338 0.467531 H\n0.786282 0.647338 0.532469 H\n0.951556 0.356560 0.001918 C\n0.548444 0.856560 0.998082 C\n0.451556 0.643440 0.498082 C\n0.048444 0.143440 0.501918 C\n0.048444 0.643440 0.998082 C\n0.451556 0.143440 0.001918 C\n0.548444 0.356560 0.501918 C\n0.951556 0.856560 0.498082 C\n0.815296 0.208104 0.003021 C\n0.684704 0.708104 0.996979 C\n0.315296 0.791896 0.496979 C\n0.184704 0.291896 0.503021 C\n0.184704 0.791896 0.996979 C\n0.315296 0.291896 0.003021 C\n0.684704 0.208104 0.503021 C\n0.815296 0.708104 0.496979 C\n0.407548 0.231451 0.959182 N\n0.092452 0.731451 0.040818 N\n0.907548 0.768549 0.540818 N\n0.592452 0.268549 0.459182 N\n0.592452 0.768549 0.040818 N\n0.907548 0.268549 0.959182 N\n0.092452 0.231451 0.459182 N\n0.407548 0.731451 0.540818 N\n0.618942 0.490306 0.792120 O\n0.881058 0.990306 0.207880 O\n0.118942 0.509694 0.707880 O\n0.381058 0.009694 0.292120 O\n0.381058 0.509694 0.207880 O\n0.118942 0.009694 0.792120 O\n0.881058 0.490306 0.292120 O\n0.618942 0.990306 0.707880 O\n0.860351 0.646054 0.844140 O\n0.639649 0.146054 0.155860 O\n0.360351 0.353946 0.655860 O\n0.139649 0.853946 0.344140 O\n0.139649 0.353946 0.155860 O\n0.360351 0.853946 0.844140 O\n0.639649 0.646054 0.344140 O\n0.860351 0.146054 0.655860 O\n0.790608 0.487475 0.895119 O\n0.709392 0.987475 0.104881 O\n0.290608 0.512525 0.604881 O\n0.209392 0.012525 0.395119 O\n0.209392 0.512525 0.104881 O\n0.290608 0.012525 0.895119 O\n0.709392 0.487475 0.395119 O\n0.790608 0.987475 0.604881 O\n0.676561 0.648256 0.677356 O\n0.823439 0.148256 0.322644 O\n0.176561 0.351744 0.822644 O\n0.323439 0.851744 0.177356 O\n0.323439 0.351744 0.322644 O\n0.176561 0.851744 0.677356 O\n0.823439 0.648256 0.177356 O\n0.676561 0.148256 0.822644 O\n0.626139 0.313494 0.868295 O\n0.873861 0.813494 0.131705 O\n0.126139 0.686506 0.631705 O\n0.373861 0.186506 0.368295 O\n0.373861 0.686506 0.131705 O\n0.126139 0.186506 0.868295 O\n0.873861 0.313494 0.368295 O\n0.626139 0.813494 0.631705 O\n0.910327 0.840492 0.876149 O\n0.589673 0.340492 0.123851 O\n0.410327 0.159508 0.623851 O\n0.089673 0.659508 0.376149 O\n0.089673 0.159508 0.123851 O\n0.410327 0.659508 0.876149 O\n0.589673 0.840492 0.376149 O\n0.910327 0.340492 0.623851 O\n0.971276 0.011923 0.908576 O\n0.528724 0.511923 0.091424 O\n0.471276 0.988077 0.591424 O\n0.028724 0.488077 0.408576 O\n0.028724 0.988077 0.091424 O\n0.471276 0.488077 0.908576 O\n0.528724 0.011923 0.408576 O\n0.971276 0.511923 0.591424 O\n0.857636 0.906737 0.004227 O\n0.642364 0.406737 0.995773 O\n0.357636 0.093263 0.495773 O\n0.142364 0.593263 0.504227 O\n0.142364 0.093263 0.995773 O\n0.357636 0.593263 0.004227 O\n0.642364 0.906737 0.504227 O\n0.857636 0.406737 0.495773 O\n0.741221 0.968294 0.888147 O\n0.758779 0.468294 0.111853 O\n0.241221 0.031706 0.611853 O\n0.258779 0.531706 0.388147 O\n0.258779 0.031706 0.111853 O\n0.241221 0.531706 0.888147 O\n0.758779 0.968294 0.388147 O\n0.741221 0.468294 0.611853 O\n0.009294 0.503782 0.842717 O\n0.490706 0.003782 0.157283 O\n0.509294 0.496218 0.657283 O\n0.990706 0.996218 0.342717 O\n0.990706 0.496218 0.157283 O\n0.509294 0.996218 0.842717 O\n0.490706 0.503782 0.342717 O\n0.009294 0.003782 0.657283 O\n0.719900 0.789488 0.763989 O\n0.780100 0.289488 0.236011 O\n0.219900 0.210512 0.736011 O\n0.280100 0.710512 0.263989 O\n0.280100 0.210512 0.236011 O\n0.219900 0.710512 0.763989 O\n0.780100 0.789488 0.263989 O\n0.719900 0.289488 0.736011 O\n0.491322 0.740043 0.733453 O\n0.008678 0.240043 0.266547 O\n0.991322 0.259957 0.766547 O\n0.508678 0.759957 0.233453 O\n0.508678 0.259957 0.266547 O\n0.991322 0.759957 0.733453 O\n0.008678 0.740043 0.233453 O\n0.491322 0.240043 0.766547 O\n0.824661 0.508150 0.750570 O\n0.675339 0.008150 0.249430 O\n0.324661 0.491850 0.749430 O\n0.175339 0.991850 0.250570 O\n0.175339 0.491850 0.249430 O\n0.324661 0.991850 0.750570 O\n0.675339 0.508150 0.250570 O\n0.824661 0.008150 0.749430 O\n",
"nsites": 240,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.2210517725430203,
"density_atomic": 0.09376442417954052,
"volume": 2559.606184329005,
"volume_molar": 6.422628638414905,
"formula_full": "Al24 P24 H64 C16 N8 O104",
"formula_reduced": "Al3P3H8C2NO13",
"formula_anonymous": "AB2C3D3E8F13",
"energy": -1638.37494175,
"energy_per_atom": -6.826562257291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1564.03894175,
"band_gap": 0.9331,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.314000Z",
"spacegroup": 61
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
},
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
"structure_string": "Sr32 Al48 W8 O128\n1.0\n-9.556493 -9.556493 9.488089\n-9.556493 9.556493 -9.488089\n9.556493 -9.556493 -9.488089\nSr Al W O\n32 48 8 128\ndirect\n0.505809 0.752905 0.502905 Sr\n0.750000 0.497095 0.002905 Sr\n0.005809 0.002905 0.252905 Sr\n0.250000 0.747095 0.752905 Sr\n0.494191 0.247095 0.497095 Sr\n0.250000 0.502905 0.997095 Sr\n0.994191 0.997095 0.747095 Sr\n0.750000 0.252905 0.247095 Sr\n0.009331 0.504665 0.254665 Sr\n0.750000 0.745335 0.754665 Sr\n0.509331 0.754665 0.004665 Sr\n0.250000 0.995335 0.504665 Sr\n0.990669 0.495335 0.745335 Sr\n0.250000 0.254665 0.245335 Sr\n0.490669 0.245335 0.995335 Sr\n0.750000 0.004665 0.495335 Sr\n0.244937 0.738099 0.240433 Sr\n0.502334 0.495497 0.740433 Sr\n0.744937 0.740433 0.238099 Sr\n0.497666 0.993162 0.738099 Sr\n0.755063 0.261901 0.759567 Sr\n0.497666 0.504503 0.259567 Sr\n0.255063 0.259567 0.761901 Sr\n0.502334 0.006838 0.261901 Sr\n0.997666 0.238099 0.493162 Sr\n0.255063 0.995497 0.993162 Sr\n0.002334 0.240433 0.995497 Sr\n0.755063 0.493162 0.495497 Sr\n0.002334 0.761901 0.506838 Sr\n0.744937 0.004503 0.006838 Sr\n0.997666 0.759567 0.004503 Sr\n0.244937 0.506838 0.504503 Sr\n0.878708 0.507723 0.879130 Al\n0.371406 0.500421 0.379130 Al\n0.378708 0.379130 0.007723 Al\n0.628594 0.129015 0.507723 Al\n0.121292 0.492277 0.120870 Al\n0.628594 0.499579 0.620870 Al\n0.621292 0.620870 0.992277 Al\n0.371406 0.870985 0.492277 Al\n0.128594 0.007723 0.629015 Al\n0.621292 0.000421 0.129015 Al\n0.871406 0.879130 0.000421 Al\n0.121292 0.629015 0.500421 Al\n0.871406 0.992277 0.370985 Al\n0.378708 0.999579 0.870985 Al\n0.128594 0.120870 0.999579 Al\n0.878708 0.370985 0.499579 Al\n0.879071 0.375209 0.002350 Al\n0.627141 0.623278 0.502350 Al\n0.379071 0.502350 0.875209 Al\n0.372859 0.996137 0.375209 Al\n0.120929 0.624791 0.997650 Al\n0.372859 0.376722 0.497650 Al\n0.620929 0.497650 0.124791 Al\n0.627141 0.003863 0.624791 Al\n0.872859 0.875209 0.496137 Al\n0.620929 0.123278 0.996137 Al\n0.127141 0.002350 0.123278 Al\n0.120929 0.496137 0.623278 Al\n0.127141 0.124791 0.503863 Al\n0.379071 0.876722 0.003863 Al\n0.872859 0.997650 0.876722 Al\n0.879071 0.503863 0.376722 Al\n0.256667 0.628333 0.378333 Al\n0.750000 0.621667 0.878333 Al\n0.756667 0.878333 0.128333 Al\n0.250000 0.871667 0.628333 Al\n0.743333 0.371667 0.621667 Al\n0.250000 0.378333 0.121667 Al\n0.243333 0.121667 0.871667 Al\n0.750000 0.128333 0.371667 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.501710 0.751710 0.250000 W\n0.498290 0.248290 0.750000 W\n0.001710 0.750000 0.251710 W\n0.501710 0.750000 0.751710 W\n0.998290 0.250000 0.748290 W\n0.498290 0.250000 0.248290 W\n0.001710 0.251710 0.250000 W\n0.998290 0.748290 0.750000 W\n0.999963 0.589066 0.913755 O\n0.324689 0.413792 0.413755 O\n0.499963 0.413755 0.089066 O\n0.675311 0.089103 0.589066 O\n0.000037 0.410934 0.086245 O\n0.675311 0.586208 0.586245 O\n0.500037 0.586245 0.910934 O\n0.324689 0.910897 0.410934 O\n0.175311 0.089066 0.589103 O\n0.500037 0.913792 0.089103 O\n0.824689 0.913755 0.913792 O\n0.000037 0.589103 0.413792 O\n0.824689 0.910934 0.410897 O\n0.499963 0.086208 0.910897 O\n0.175311 0.086245 0.086208 O\n0.999963 0.410897 0.586208 O\n0.858106 0.428957 0.928320 O\n0.499363 0.570214 0.428320 O\n0.358106 0.428320 0.928957 O\n0.500637 0.070851 0.428957 O\n0.141894 0.571043 0.071680 O\n0.500637 0.429786 0.571680 O\n0.641894 0.571680 0.071043 O\n0.499363 0.929149 0.571043 O\n0.000637 0.928957 0.570851 O\n0.641894 0.070214 0.070851 O\n0.999363 0.928320 0.070214 O\n0.141894 0.570851 0.570214 O\n0.999363 0.071043 0.429149 O\n0.358106 0.929786 0.929149 O\n0.000637 0.071680 0.929786 O\n0.858106 0.429149 0.429786 O\n0.837573 0.588508 0.927485 O\n0.338978 0.589913 0.427485 O\n0.337573 0.427485 0.088508 O\n0.661022 0.250935 0.588508 O\n0.162427 0.411492 0.072515 O\n0.661022 0.410087 0.572515 O\n0.662427 0.572515 0.911492 O\n0.338978 0.749065 0.411492 O\n0.161022 0.088508 0.750935 O\n0.662427 0.089913 0.250935 O\n0.838978 0.927485 0.089913 O\n0.162427 0.750935 0.589913 O\n0.838978 0.911492 0.249065 O\n0.337573 0.910087 0.749065 O\n0.161022 0.072515 0.910087 O\n0.837573 0.249065 0.410087 O\n0.829686 0.409497 0.079023 O\n0.669526 0.749337 0.579023 O\n0.329686 0.579023 0.909497 O\n0.330474 0.079811 0.409497 O\n0.170314 0.590503 0.920977 O\n0.330474 0.250663 0.420977 O\n0.670314 0.420977 0.090503 O\n0.669526 0.920189 0.590503 O\n0.830474 0.909497 0.579811 O\n0.670314 0.249337 0.079811 O\n0.169526 0.079023 0.249337 O\n0.170314 0.579811 0.749337 O\n0.169526 0.090503 0.420189 O\n0.329686 0.750663 0.920189 O\n0.830474 0.920977 0.750663 O\n0.829686 0.420189 0.250663 O\n0.170429 0.750346 0.083143 O\n0.332797 0.412714 0.583143 O\n0.670429 0.583143 0.250346 O\n0.667203 0.079917 0.750346 O\n0.829571 0.249654 0.916857 O\n0.667203 0.587286 0.416857 O\n0.329571 0.416857 0.749654 O\n0.332797 0.920083 0.249654 O\n0.167203 0.250346 0.579917 O\n0.329571 0.912714 0.079917 O\n0.832797 0.083143 0.912714 O\n0.829571 0.579917 0.412714 O\n0.832797 0.749654 0.420083 O\n0.670429 0.087286 0.920083 O\n0.167203 0.916857 0.087286 O\n0.170429 0.420083 0.587286 O\n0.178750 0.568912 0.249927 O\n0.681015 0.571177 0.749927 O\n0.678750 0.749927 0.068912 O\n0.318985 0.890162 0.568912 O\n0.821250 0.431088 0.750073 O\n0.318985 0.428823 0.250073 O\n0.321250 0.250073 0.931088 O\n0.681015 0.109838 0.431088 O\n0.818985 0.068912 0.390162 O\n0.321250 0.071177 0.890162 O\n0.181015 0.249927 0.071177 O\n0.821250 0.390162 0.571177 O\n0.181015 0.931088 0.609838 O\n0.678750 0.928823 0.109838 O\n0.818985 0.750073 0.928823 O\n0.178750 0.609838 0.428823 O\n0.558119 0.885362 0.328294 O\n0.442932 0.270175 0.828294 O\n0.058119 0.828294 0.385362 O\n0.557068 0.827243 0.885362 O\n0.441881 0.114638 0.671706 O\n0.557068 0.729825 0.171706 O\n0.941881 0.171706 0.614638 O\n0.442932 0.172757 0.114638 O\n0.057068 0.385362 0.327243 O\n0.941881 0.770175 0.827243 O\n0.942932 0.328294 0.770175 O\n0.441881 0.327243 0.270175 O\n0.942932 0.614638 0.672757 O\n0.058119 0.229825 0.172757 O\n0.057068 0.671706 0.229825 O\n0.558119 0.672757 0.729825 O\n0.368791 0.695783 0.172232 O\n0.476450 0.303442 0.672232 O\n0.868791 0.672232 0.195783 O\n0.523550 0.826992 0.695783 O\n0.631209 0.304217 0.827768 O\n0.523550 0.696558 0.327768 O\n0.131209 0.327768 0.804217 O\n0.476450 0.173008 0.304217 O\n0.023550 0.195783 0.326992 O\n0.131209 0.803442 0.826992 O\n0.976450 0.172232 0.803442 O\n0.631209 0.326992 0.303442 O\n0.976450 0.804217 0.673008 O\n0.868791 0.196558 0.173008 O\n0.023550 0.827768 0.196558 O\n0.368791 0.673008 0.696558 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
"volume": 3466.0580588926387,
"volume_molar": 9.663467367122147,
"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
"energy_per_atom": -7.803504921342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1562.11706301,
"band_gap": 3.6824,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 B\n0.871977 0.346676 0.696546 B\n0.414738 0.690942 0.070474 B\n0.894320 0.690942 0.429526 B\n0.585262 0.309058 0.929526 B\n0.105680 0.309058 0.570474 B\n0.737895 0.489305 0.173651 B\n0.772799 0.489305 0.326349 B\n0.262105 0.510695 0.826349 B\n0.227201 0.510695 0.673651 B\n0.622296 0.381219 0.338303 B\n0.996485 0.381219 0.161697 B\n0.377704 0.618781 0.661697 B\n0.003515 0.618781 0.838303 B\n0.473754 0.368187 0.396077 B\n0.158059 0.368187 0.103923 B\n0.526246 0.631813 0.603923 B\n0.841941 0.631813 0.896077 B\n0.496308 0.007384 0.250000 B\n0.503692 0.992616 0.750000 B\n0.368243 0.088012 0.319863 B\n0.543745 0.088012 0.180137 B\n0.631757 0.911988 0.680137 B\n0.456255 0.911988 0.819863 B\n0.442949 0.937864 0.178814 B\n0.619187 0.937864 0.321186 B\n0.557051 0.062136 0.821186 B\n0.380813 0.062136 0.678814 B\n0.097709 0.094537 0.439296 B\n0.807754 0.094537 0.060704 B\n0.902291 0.905463 0.560704 B\n0.192246 0.905463 0.939296 B\n0.821614 0.844414 0.493348 B\n0.333972 0.844414 0.006652 B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
"formula_anonymous": "AB6C18D29E58",
"energy": -1642.10337562,
"energy_per_atom": -7.330818641160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1561.48737562,
"band_gap": 3.8247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-723248",
"created_at": "2022-09-04T14:40:17.344437Z",
"structure_string": "Re20 H16 C80 O80\n1.0\n19.675408 0.000000 0.000000\n0.000000 9.944086 0.000000\n0.000000 4.153934 21.307699\nRe H C O\n20 16 80 80\ndirect\n0.609110 0.208098 0.716594 Re\n0.109110 0.791902 0.783406 Re\n0.390890 0.791902 0.283406 Re\n0.890890 0.208098 0.216594 Re\n0.485568 0.152499 0.832515 Re\n0.985568 0.847501 0.667485 Re\n0.514432 0.847501 0.167485 Re\n0.014432 0.152499 0.332515 Re\n0.433058 0.839930 0.831967 Re\n0.933058 0.160070 0.668033 Re\n0.566942 0.160070 0.168033 Re\n0.066942 0.839930 0.331967 Re\n0.433211 0.819245 0.690000 Re\n0.933211 0.180755 0.810000 Re\n0.566789 0.180755 0.310000 Re\n0.066789 0.819245 0.190000 Re\n0.582910 0.940452 0.639666 Re\n0.082910 0.059548 0.860334 Re\n0.417090 0.059548 0.360334 Re\n0.917090 0.940452 0.139666 Re\n0.526402 0.164397 0.755400 H\n0.026402 0.835603 0.744600 H\n0.473598 0.835603 0.244600 H\n0.973598 0.164397 0.255400 H\n0.463640 0.009111 0.792260 H\n0.963640 0.990889 0.707740 H\n0.536360 0.990889 0.207740 H\n0.036360 0.009111 0.292260 H\n0.520261 0.876918 0.702189 H\n0.020261 0.123082 0.797811 H\n0.479739 0.123082 0.297811 H\n0.979739 0.876918 0.202189 H\n0.571734 0.048660 0.699644 H\n0.071734 0.951340 0.800356 H\n0.428266 0.951340 0.300356 H\n0.928266 0.048660 0.199644 H\n0.669327 0.086732 0.777569 C\n0.169327 0.913268 0.722431 C\n0.330673 0.913268 0.222431 C\n0.830673 0.086732 0.277569 C\n0.633098 0.365793 0.753528 C\n0.133098 0.634207 0.746472 C\n0.366902 0.634207 0.246472 C\n0.866902 0.365793 0.253528 C\n0.684011 0.259127 0.658491 C\n0.184011 0.740873 0.841509 C\n0.315989 0.740873 0.341509 C\n0.815989 0.259127 0.158491 C\n0.546765 0.319468 0.653941 C\n0.046765 0.680532 0.846059 C\n0.453235 0.680532 0.346059 C\n0.953235 0.319468 0.153941 C\n0.555145 0.042782 0.888855 C\n0.055145 0.957218 0.611145 C\n0.444855 0.957218 0.111145 C\n0.944855 0.042782 0.388855 C\n0.418661 0.133336 0.899573 C\n0.918661 0.866664 0.600427 C\n0.581339 0.866664 0.100427 C\n0.081339 0.133336 0.399573 C\n0.517505 0.318712 0.858213 C\n0.017505 0.681288 0.641787 C\n0.482495 0.681288 0.141787 C\n0.982495 0.318712 0.358213 C\n0.416400 0.262948 0.776239 C\n0.916400 0.737052 0.723761 C\n0.583600 0.737052 0.223761 C\n0.083600 0.262948 0.276239 C\n0.529046 0.774825 0.828244 C\n0.029046 0.225175 0.671756 C\n0.470954 0.225175 0.171756 C\n0.970954 0.774825 0.328244 C\n0.398372 0.652520 0.841752 C\n0.898372 0.347480 0.658248 C\n0.601628 0.347480 0.158248 C\n0.101628 0.652520 0.341752 C\n0.436806 0.819167 0.921566 C\n0.936806 0.180833 0.578434 C\n0.563194 0.180833 0.078434 C\n0.063194 0.819167 0.421566 C\n0.341221 0.924524 0.820415 C\n0.841221 0.075476 0.679585 C\n0.658779 0.075476 0.179585 C\n0.158779 0.924524 0.320415 C\n0.476837 0.637737 0.714041 C\n0.976837 0.362263 0.785959 C\n0.523163 0.362263 0.285959 C\n0.023163 0.637737 0.214041 C\n0.418390 0.809183 0.603725 C\n0.918390 0.190817 0.896275 C\n0.581610 0.190817 0.396275 C\n0.081610 0.809183 0.103725 C\n0.343141 0.742221 0.709811 C\n0.843141 0.257779 0.790189 C\n0.656859 0.257779 0.290189 C\n0.156859 0.742221 0.209811 C\n0.395346 0.008914 0.678525 C\n0.895346 0.991086 0.821475 C\n0.604654 0.991086 0.321475 C\n0.104654 0.008914 0.178525 C\n0.650465 0.830406 0.697873 C\n0.150465 0.169594 0.802127 C\n0.349535 0.169594 0.302127 C\n0.849535 0.830406 0.197873 C\n0.658421 0.018856 0.586394 C\n0.158421 0.981144 0.913606 C\n0.341579 0.981144 0.413606 C\n0.841579 0.018856 0.086394 C\n0.578160 0.787906 0.595407 C\n0.078160 0.212094 0.904593 C\n0.421840 0.212094 0.404593 C\n0.921840 0.787906 0.095407 C\n0.517433 0.055093 0.581171 C\n0.017433 0.944907 0.918829 C\n0.482567 0.944907 0.418829 C\n0.982567 0.055093 0.081171 C\n0.704761 0.016664 0.812218 O\n0.204761 0.983336 0.687782 O\n0.295239 0.983336 0.187782 O\n0.795239 0.016664 0.312218 O\n0.648867 0.460586 0.774128 O\n0.148867 0.539414 0.725872 O\n0.351133 0.539414 0.225872 O\n0.851133 0.460586 0.274128 O\n0.728360 0.297760 0.624194 O\n0.228360 0.702240 0.875806 O\n0.271640 0.702240 0.375806 O\n0.771640 0.297760 0.124194 O\n0.511791 0.384264 0.617028 O\n0.011791 0.615736 0.882972 O\n0.488209 0.615736 0.382972 O\n0.988209 0.384264 0.117028 O\n0.595174 0.982939 0.922300 O\n0.095174 0.017061 0.577700 O\n0.404826 0.017061 0.077700 O\n0.904826 0.982939 0.422300 O\n0.376313 0.126625 0.937391 O\n0.876313 0.873375 0.562609 O\n0.623687 0.873375 0.062609 O\n0.123687 0.126625 0.437391 O\n0.535121 0.416855 0.875362 O\n0.035121 0.583145 0.624638 O\n0.464879 0.583145 0.124638 O\n0.964879 0.416855 0.375362 O\n0.376978 0.331604 0.745720 O\n0.876978 0.668396 0.754280 O\n0.623022 0.668396 0.254280 O\n0.123022 0.331604 0.245720 O\n0.585050 0.740545 0.825826 O\n0.085050 0.259455 0.674174 O\n0.414950 0.259455 0.174174 O\n0.914950 0.740545 0.325826 O\n0.378107 0.540651 0.848021 O\n0.878107 0.459349 0.651979 O\n0.621893 0.459349 0.151979 O\n0.121893 0.540651 0.348021 O\n0.439422 0.802998 0.976285 O\n0.939422 0.197002 0.523715 O\n0.560578 0.197002 0.023715 O\n0.060578 0.802998 0.476285 O\n0.289657 0.981213 0.811458 O\n0.789657 0.018787 0.688542 O\n0.710343 0.018787 0.188542 O\n0.210343 0.981213 0.311458 O\n0.504435 0.534081 0.729834 O\n0.004435 0.465919 0.770166 O\n0.495565 0.465919 0.270166 O\n0.995565 0.534081 0.229834 O\n0.406969 0.801120 0.551850 O\n0.906969 0.198880 0.948150 O\n0.593031 0.198880 0.448150 O\n0.093031 0.801120 0.051850 O\n0.289963 0.692454 0.721550 O\n0.789963 0.307546 0.778450 O\n0.710037 0.307546 0.278450 O\n0.210037 0.692454 0.221550 O\n0.373921 0.119414 0.670121 O\n0.873921 0.880586 0.829879 O\n0.626079 0.880586 0.329879 O\n0.126079 0.119414 0.170121 O\n0.692048 0.768720 0.728558 O\n0.192048 0.231280 0.771442 O\n0.307952 0.231280 0.271442 O\n0.807952 0.768720 0.228558 O\n0.703173 0.062088 0.553494 O\n0.203173 0.937912 0.946506 O\n0.296827 0.937912 0.446506 O\n0.796827 0.062088 0.053494 O\n0.576925 0.693700 0.570991 O\n0.076925 0.306300 0.929009 O\n0.423075 0.306300 0.429009 O\n0.923075 0.693700 0.070991 O\n0.480105 0.121789 0.547079 O\n0.980105 0.878211 0.952921 O\n0.519895 0.878211 0.452921 O\n0.019895 0.121789 0.047079 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 2.38233689704263,
"density_atomic": 0.047014400187015463,
"volume": 4168.9354585051515,
"volume_molar": 12.809140893098553,
"formula_full": "Re20 H16 C80 O80",
"formula_reduced": "Re5H4(CO)20",
"formula_anonymous": "A4B5C20D20",
"energy": -1612.97368782,
"energy_per_atom": -8.229457590918367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1558.01368782,
"band_gap": 1.0372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0009419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.554000Z",
"spacegroup": 14
},
{
"id": "mp-6120",
"created_at": "2022-09-04T14:42:57.250458Z",
"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 0.997725 Sr\n0.756652 0.495723 0.497725 Sr\n0.002002 0.760929 0.504277 Sr\n0.743348 0.002275 0.004277 Sr\n0.997998 0.758927 0.002275 Sr\n0.243348 0.504277 0.502275 Sr\n0.877778 0.506595 0.878709 Al\n0.372114 0.500931 0.378709 Al\n0.377778 0.378709 0.006595 Al\n0.627886 0.128817 0.506595 Al\n0.122222 0.493405 0.121291 Al\n0.627886 0.499069 0.621291 Al\n0.622222 0.621291 0.993405 Al\n0.372114 0.871183 0.493405 Al\n0.127886 0.006595 0.628817 Al\n0.622222 0.000931 0.128817 Al\n0.872114 0.878709 0.000931 Al\n0.122222 0.628817 0.500931 Al\n0.872114 0.993405 0.371183 Al\n0.377778 0.999069 0.871183 Al\n0.127886 0.121291 0.999069 Al\n0.877778 0.371183 0.499069 Al\n0.879142 0.375473 0.002990 Al\n0.627517 0.623848 0.502990 Al\n0.379142 0.502990 0.875473 Al\n0.372483 0.996331 0.375473 Al\n0.120858 0.624527 0.997010 Al\n0.372483 0.376152 0.497010 Al\n0.620858 0.497010 0.124527 Al\n0.627517 0.003669 0.624527 Al\n0.872483 0.875473 0.496331 Al\n0.620858 0.123848 0.996331 Al\n0.127517 0.002990 0.123848 Al\n0.120858 0.496331 0.623848 Al\n0.127517 0.124527 0.503669 Al\n0.379142 0.876152 0.003669 Al\n0.872483 0.997010 0.876152 Al\n0.879142 0.503669 0.376152 Al\n0.257542 0.628771 0.378771 Al\n0.750000 0.621229 0.878771 Al\n0.757542 0.878771 0.128771 Al\n0.250000 0.871229 0.628771 Al\n0.742458 0.371229 0.621229 Al\n0.250000 0.378771 0.121229 Al\n0.242458 0.121229 0.871229 Al\n0.750000 0.128771 0.371229 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.500958 0.750958 0.250000 Mo\n0.499042 0.249042 0.750000 Mo\n0.000958 0.750000 0.250958 Mo\n0.500958 0.750000 0.750958 Mo\n0.999042 0.250000 0.749042 Mo\n0.499042 0.250000 0.249042 Mo\n0.000958 0.250958 0.250000 Mo\n0.999042 0.749042 0.750000 Mo\n0.999253 0.587117 0.912934 O\n0.325817 0.413682 0.412934 O\n0.499253 0.412934 0.087117 O\n0.674183 0.087864 0.587117 O\n0.000747 0.412883 0.087066 O\n0.674183 0.586318 0.587066 O\n0.500747 0.587066 0.912883 O\n0.325817 0.912136 0.412883 O\n0.174183 0.087117 0.587864 O\n0.500747 0.913682 0.087864 O\n0.825817 0.912934 0.913682 O\n0.000747 0.587864 0.413682 O\n0.825817 0.912883 0.412136 O\n0.499253 0.086318 0.912136 O\n0.174183 0.087066 0.086318 O\n0.999253 0.412136 0.586318 O\n0.856971 0.427533 0.927238 O\n0.499705 0.570267 0.427238 O\n0.356971 0.427238 0.927533 O\n0.500295 0.070562 0.427533 O\n0.143029 0.572467 0.072762 O\n0.500295 0.429733 0.572762 O\n0.643029 0.572762 0.072467 O\n0.499705 0.929438 0.572467 O\n0.000295 0.927533 0.570562 O\n0.643029 0.070267 0.070562 O\n0.999705 0.927238 0.070267 O\n0.143029 0.570562 0.570267 O\n0.999705 0.072467 0.429438 O\n0.356971 0.929733 0.929438 O\n0.000295 0.072762 0.929733 O\n0.856971 0.429438 0.429733 O\n0.837162 0.587360 0.926949 O\n0.339588 0.589786 0.426949 O\n0.337162 0.426949 0.087360 O\n0.660412 0.250198 0.587360 O\n0.162838 0.412640 0.073051 O\n0.660412 0.410214 0.573051 O\n0.662838 0.573051 0.912640 O\n0.339588 0.749802 0.412640 O\n0.160412 0.087360 0.750198 O\n0.662838 0.089786 0.250198 O\n0.839588 0.926949 0.089786 O\n0.162838 0.750198 0.589786 O\n0.839588 0.912640 0.249802 O\n0.337162 0.910214 0.749802 O\n0.160412 0.073051 0.910214 O\n0.837162 0.249802 0.410214 O\n0.830875 0.410586 0.080479 O\n0.669893 0.749604 0.580479 O\n0.330875 0.580479 0.910586 O\n0.330107 0.079711 0.410586 O\n0.169125 0.589414 0.919521 O\n0.330107 0.250396 0.419521 O\n0.669125 0.419521 0.089414 O\n0.669893 0.920289 0.589414 O\n0.830107 0.910586 0.579711 O\n0.669125 0.249604 0.079711 O\n0.169893 0.080479 0.249604 O\n0.169125 0.579711 0.749604 O\n0.169893 0.089414 0.420289 O\n0.330875 0.750396 0.920289 O\n0.830107 0.919521 0.750396 O\n0.830875 0.420289 0.250396 O\n0.169775 0.749990 0.081225 O\n0.331236 0.411450 0.581225 O\n0.669775 0.581225 0.249990 O\n0.668764 0.080215 0.749990 O\n0.830225 0.250010 0.918775 O\n0.668764 0.588550 0.418775 O\n0.330225 0.418775 0.750010 O\n0.331236 0.919785 0.250010 O\n0.168764 0.249990 0.580215 O\n0.330225 0.911450 0.080215 O\n0.831236 0.081225 0.911450 O\n0.830225 0.580215 0.411450 O\n0.831236 0.750010 0.419785 O\n0.669775 0.088550 0.919785 O\n0.168764 0.918775 0.088550 O\n0.169775 0.419785 0.588550 O\n0.179912 0.570264 0.250280 O\n0.680017 0.570368 0.750280 O\n0.679912 0.750280 0.070264 O\n0.319983 0.890352 0.570264 O\n0.820088 0.429736 0.749720 O\n0.319983 0.429632 0.249720 O\n0.320088 0.249720 0.929736 O\n0.680017 0.109648 0.429736 O\n0.819983 0.070264 0.390352 O\n0.320088 0.070368 0.890352 O\n0.180017 0.250280 0.070368 O\n0.820088 0.390352 0.570368 O\n0.180017 0.929736 0.609648 O\n0.679912 0.929632 0.109648 O\n0.819983 0.749720 0.929632 O\n0.179912 0.609648 0.429632 O\n0.555091 0.883053 0.325927 O\n0.442874 0.270836 0.825927 O\n0.055091 0.825927 0.383053 O\n0.557126 0.827962 0.883053 O\n0.444909 0.116947 0.674073 O\n0.557126 0.729164 0.174073 O\n0.944909 0.174073 0.616947 O\n0.442874 0.172038 0.116947 O\n0.057126 0.383053 0.327962 O\n0.944909 0.770836 0.827962 O\n0.942874 0.325927 0.770836 O\n0.444909 0.327962 0.270836 O\n0.942874 0.616947 0.672038 O\n0.055091 0.229164 0.172038 O\n0.057126 0.674073 0.229164 O\n0.555091 0.672038 0.729164 O\n0.369063 0.693838 0.171416 O\n0.477578 0.302353 0.671416 O\n0.869063 0.671416 0.193838 O\n0.522422 0.824774 0.693838 O\n0.630937 0.306162 0.828584 O\n0.522422 0.697647 0.328584 O\n0.130937 0.328584 0.806162 O\n0.477578 0.175226 0.306162 O\n0.022422 0.193838 0.324774 O\n0.130937 0.802353 0.824774 O\n0.977578 0.171416 0.802353 O\n0.630937 0.324774 0.302353 O\n0.977578 0.806162 0.675226 O\n0.869063 0.197647 0.175226 O\n0.022422 0.828584 0.197647 O\n0.369063 0.675226 0.697647 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.309242467764618,
"density_atomic": 0.06225567235702281,
"volume": 3469.56336382148,
"volume_molar": 9.673240255866688,
"formula_full": "Sr32 Al48 Mo8 O128",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -1665.5713508299998,
"energy_per_atom": -7.710978476064814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1552.01935083,
"band_gap": 3.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 Ru\n0.150373 0.230458 0.098538 Ru\n0.477688 0.180296 0.580599 C\n0.728657 0.169275 0.864570 C\n0.004964 0.100124 0.007422 C\n0.596119 0.693793 0.318048 C\n0.277747 0.116296 0.272261 C\n0.400785 0.498794 0.904187 C\n0.859312 0.581532 0.742742 C\n0.504423 0.207694 0.904544 C\n0.271343 0.669275 0.635430 C\n0.749153 0.679568 0.851295 C\n0.558991 0.031799 0.245346 C\n0.700267 0.230312 0.981884 C\n0.943249 0.134774 0.680469 C\n0.900785 0.001206 0.095813 C\n0.941009 0.968201 0.745346 C\n0.126344 0.103672 0.554453 C\n0.099215 0.501206 0.404187 C\n0.056751 0.634774 0.819531 C\n0.249153 0.820432 0.148705 C\n0.125367 0.665534 0.318139 C\n0.004423 0.292306 0.095456 C\n0.995036 0.600124 0.492578 C\n0.977688 0.319704 0.419401 C\n0.819280 0.271534 0.517418 C\n0.403881 0.193793 0.181952 C\n0.563998 0.236550 0.767145 C\n0.979747 0.965287 0.616948 C\n0.058991 0.468201 0.754654 C\n0.625367 0.834466 0.681861 C\n0.874633 0.165534 0.181861 C\n0.750847 0.320432 0.351295 C\n0.359312 0.918468 0.257258 C\n0.228657 0.330725 0.135430 C\n0.903881 0.306207 0.818048 C\n0.987155 0.093962 0.280705 C\n0.873656 0.603672 0.945547 C\n0.487155 0.406038 0.719295 C\n0.250847 0.179568 0.648705 C\n0.599215 0.998794 0.595813 C\n0.626344 0.396328 0.445547 C\n0.504964 0.399876 0.992578 C\n0.373656 0.896328 0.054453 C\n0.200267 0.269688 0.018116 C\n0.022312 0.819704 0.080599 C\n0.777747 0.383704 0.727739 C\n0.222253 0.883704 0.772261 C\n0.180720 0.771534 0.982582 C\n0.680720 0.728466 0.017418 C\n0.520253 0.034713 0.116948 C\n0.063998 0.263450 0.232855 C\n0.198217 0.967471 0.960535 C\n0.481435 0.618573 0.039610 C\n0.140688 0.081532 0.757258 C\n0.495036 0.899876 0.507422 C\n0.012845 0.593962 0.219295 C\n0.995577 0.792306 0.404544 C\n0.512845 0.906038 0.780705 C\n0.301783 0.032529 0.460535 C\n0.522312 0.680296 0.919401 C\n0.981435 0.881427 0.960390 C\n0.374633 0.334466 0.818139 C\n0.319280 0.228466 0.482582 C\n0.479747 0.534713 0.383052 C\n0.698217 0.532529 0.039465 C\n0.518565 0.118573 0.460390 C\n0.799733 0.769688 0.481884 C\n0.556751 0.865226 0.180469 C\n0.299733 0.730312 0.518116 C\n0.771343 0.830725 0.364570 C\n0.936002 0.763450 0.267145 C\n0.096119 0.806207 0.681952 C\n0.640688 0.418468 0.242742 C\n0.020252 0.465287 0.883052 C\n0.801783 0.467471 0.539465 C\n0.441009 0.531799 0.254654 C\n0.436002 0.736550 0.732855 C\n0.722253 0.616296 0.227739 C\n0.443249 0.365226 0.319531 C\n0.495577 0.707694 0.595456 C\n0.018565 0.381427 0.539610 C\n0.381207 0.008139 0.687315 S\n0.881207 0.491861 0.312685 S\n0.762723 0.406414 0.930208 S\n0.237277 0.906414 0.569792 S\n0.118793 0.991861 0.187315 S\n0.737277 0.593586 0.430208 S\n0.618793 0.508139 0.812685 S\n0.262723 0.093586 0.069792 S\n0.239379 0.747939 0.171207 O\n0.734273 0.207065 0.030098 O\n0.745835 0.487008 0.075304 O\n0.223949 0.678597 0.328319 O\n0.466775 0.721591 0.884211 O\n0.533225 0.221591 0.615789 O\n0.420477 0.664546 0.754807 O\n0.245835 0.012992 0.924696 O\n0.042633 0.565549 0.171504 O\n0.305370 0.524758 0.895736 O\n0.775114 0.378413 0.673633 O\n0.436229 0.571258 0.424686 O\n0.579964 0.663826 0.590090 O\n0.194630 0.475242 0.395736 O\n0.754165 0.512992 0.575304 O\n0.400207 0.618618 0.071996 O\n0.724886 0.621587 0.173633 O\n0.276051 0.321403 0.828318 O\n0.805370 0.975242 0.104264 O\n0.420036 0.163826 0.909910 O\n0.807513 0.611490 0.701318 O\n0.225765 0.605526 0.657207 O\n0.722248 0.795292 0.036397 O\n0.057271 0.132540 0.519449 O\n0.542633 0.934451 0.828496 O\n0.473996 0.366794 0.039173 O\n0.563771 0.071258 0.075314 O\n0.760621 0.247939 0.328793 O\n0.442729 0.867460 0.019449 O\n0.384168 0.301120 0.325430 O\n0.774235 0.105526 0.842793 O\n0.079523 0.335454 0.254807 O\n0.777752 0.204708 0.536397 O\n0.739379 0.752061 0.828793 O\n0.618591 0.072222 0.279181 O\n0.275114 0.121587 0.326367 O\n0.118591 0.427778 0.720819 O\n0.234273 0.292935 0.969902 O\n0.776051 0.178597 0.171681 O\n0.884168 0.198880 0.674570 O\n0.019941 0.752662 0.681046 O\n0.973996 0.133206 0.960827 O\n0.881409 0.927778 0.779181 O\n0.307513 0.888510 0.298682 O\n0.277752 0.295292 0.463603 O\n0.615832 0.801120 0.174570 O\n0.900207 0.881382 0.928004 O\n0.519941 0.747338 0.318954 O\n0.079964 0.836174 0.409910 O\n0.115832 0.698880 0.825430 O\n0.579523 0.164546 0.745193 O\n0.063771 0.428742 0.924686 O\n0.192487 0.111490 0.798682 O\n0.260621 0.252061 0.671207 O\n0.381409 0.572222 0.220819 O\n0.557271 0.367460 0.480551 O\n0.274235 0.394474 0.157207 O\n0.966775 0.778409 0.115789 O\n0.254165 0.987008 0.424696 O\n0.942729 0.632540 0.980551 O\n0.980059 0.252662 0.818954 O\n0.265727 0.707065 0.469902 O\n0.723949 0.821403 0.671682 O\n0.936229 0.928742 0.575314 O\n0.920477 0.835454 0.245193 O\n0.099793 0.381382 0.571996 O\n0.765727 0.792935 0.530098 O\n0.694630 0.024758 0.604264 O\n0.026004 0.633206 0.539173 O\n0.457367 0.434451 0.671504 O\n0.920036 0.336174 0.090090 O\n0.224886 0.878413 0.826367 O\n0.692487 0.388510 0.201318 O\n0.599793 0.118618 0.428004 O\n0.033225 0.278409 0.384211 O\n0.957367 0.065549 0.328496 O\n0.526004 0.866794 0.460827 O\n0.480059 0.247338 0.181046 O\n0.725765 0.894474 0.342793 O\n0.222248 0.704708 0.963603 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-O-Ru-S",
"density": 2.4783468257855925,
"density_atomic": 0.05491144602392447,
"volume": 3569.383328834655,
"volume_molar": 10.967004506448806,
"formula_full": "Ru28 C80 S8 O80",
"formula_reduced": "Ru7C20(SO10)2",
"formula_anonymous": "A2B7C20D20",
"energy": -1610.27424022,
"energy_per_atom": -8.215684899081632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1551.29024022,
"band_gap": 1.0682,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.894000Z",
"spacegroup": 19
},
{
"id": "mp-1195112",
"created_at": "2022-09-04T14:40:36.204378Z",
"structure_string": "Ba22 B52 P4 H12 O116\n1.0\n6.991597 0.000000 0.000500\n0.000000 13.818181 0.000000\n0.020179 0.000000 25.994469\nBa B P H O\n22 52 4 12 116\ndirect\n0.157175 0.324324 0.803654 Ba\n0.842825 0.824324 0.696346 Ba\n0.842825 0.675676 0.196346 Ba\n0.157175 0.175676 0.303654 Ba\n0.863873 0.326894 0.652742 Ba\n0.136127 0.826894 0.847258 Ba\n0.136127 0.673106 0.347258 Ba\n0.863873 0.173106 0.152742 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.810421 0.521977 0.915558 Ba\n0.189579 0.021977 0.584442 Ba\n0.189579 0.478023 0.084442 Ba\n0.810421 0.978023 0.415558 Ba\n0.480180 0.562458 0.725696 Ba\n0.519820 0.062458 0.774304 Ba\n0.519820 0.437542 0.274304 Ba\n0.480180 0.937542 0.225696 Ba\n0.674486 0.214600 0.908701 Ba\n0.325514 0.714600 0.591299 Ba\n0.325514 0.785400 0.091299 Ba\n0.674486 0.285400 0.408701 Ba\n0.013141 0.575529 0.739760 B\n0.986859 0.075529 0.760240 B\n0.986859 0.424471 0.260240 B\n0.013141 0.924471 0.239760 B\n0.809829 0.658920 0.805873 B\n0.190171 0.158920 0.694127 B\n0.190171 0.341080 0.194127 B\n0.809829 0.841080 0.305873 B\n0.014916 0.073436 0.859455 B\n0.985084 0.573436 0.640545 B\n0.985084 0.926564 0.140545 B\n0.014916 0.426564 0.359455 B\n0.302044 0.477007 0.607702 B\n0.697956 0.977007 0.892298 B\n0.697956 0.522993 0.392298 B\n0.302044 0.022993 0.107702 B\n0.480526 0.658457 0.851032 B\n0.519474 0.158457 0.648968 B\n0.519474 0.341543 0.148968 B\n0.480526 0.841543 0.351032 B\n0.665887 0.533102 0.599010 B\n0.334113 0.033102 0.900990 B\n0.334113 0.466898 0.400990 B\n0.665887 0.966898 0.099010 B\n0.519119 0.395019 0.547110 B\n0.480881 0.895019 0.952890 B\n0.480881 0.604981 0.452890 B\n0.519119 0.104981 0.047110 B\n0.329850 0.311800 0.659898 B\n0.670150 0.811800 0.840102 B\n0.670150 0.688200 0.340102 B\n0.329850 0.188200 0.159898 B\n0.341245 0.522001 0.900619 B\n0.658755 0.022001 0.599381 B\n0.658755 0.477999 0.099381 B\n0.341245 0.977999 0.400619 B\n0.145050 0.587464 0.827651 B\n0.854950 0.087464 0.672349 B\n0.854950 0.412536 0.172349 B\n0.145050 0.912536 0.327651 B\n0.153756 0.194404 0.920671 B\n0.846244 0.694404 0.579329 B\n0.846244 0.805596 0.079329 B\n0.153756 0.305596 0.420671 B\n0.265231 0.367264 0.943396 B\n0.734769 0.867264 0.556604 B\n0.734769 0.632736 0.056604 B\n0.265231 0.132736 0.443396 B\n0.997211 0.297170 0.996425 B\n0.002789 0.797170 0.503575 B\n0.002789 0.702830 0.003575 B\n0.997211 0.202830 0.496425 B\n0.662361 0.343258 0.798396 P\n0.337639 0.843258 0.701604 P\n0.337639 0.656742 0.201604 P\n0.662361 0.156742 0.298396 P\n0.883710 0.777335 0.946337 H\n0.116290 0.277335 0.553663 H\n0.116290 0.222665 0.053663 H\n0.883710 0.722665 0.446337 H\n0.720749 0.333951 0.014932 H\n0.279251 0.833951 0.485068 H\n0.279251 0.666049 0.985068 H\n0.720749 0.166049 0.514932 H\n0.418704 0.205832 0.004213 H\n0.581296 0.705832 0.495787 H\n0.581296 0.794168 0.995787 H\n0.418704 0.294168 0.504213 H\n0.476525 0.262666 0.635984 O\n0.523475 0.762666 0.864016 O\n0.523475 0.737334 0.364016 O\n0.476525 0.237334 0.135984 O\n0.079091 0.563851 0.690950 O\n0.920909 0.063851 0.809050 O\n0.920909 0.436149 0.309050 O\n0.079091 0.936149 0.190950 O\n0.213761 0.266680 0.696231 O\n0.786239 0.766680 0.803769 O\n0.786239 0.733320 0.303769 O\n0.213761 0.233320 0.196231 O\n0.853674 0.630221 0.751414 O\n0.146326 0.130221 0.748586 O\n0.146326 0.369779 0.248586 O\n0.853674 0.869779 0.251414 O\n0.968044 0.636879 0.840982 O\n0.031956 0.136879 0.659018 O\n0.031956 0.363121 0.159018 O\n0.968044 0.863121 0.340982 O\n0.049252 0.176800 0.872541 O\n0.950748 0.676800 0.627459 O\n0.950748 0.823200 0.127459 O\n0.049252 0.323200 0.372541 O\n0.636536 0.612836 0.823287 O\n0.363464 0.112836 0.676713 O\n0.363464 0.387164 0.176713 O\n0.636536 0.887164 0.323287 O\n0.458234 0.601635 0.901121 O\n0.541766 0.101635 0.598879 O\n0.541766 0.398365 0.098879 O\n0.458234 0.898365 0.401121 O\n0.183916 0.512449 0.869243 O\n0.816084 0.012449 0.630757 O\n0.816084 0.487551 0.130757 O\n0.183916 0.987551 0.369243 O\n0.334574 0.422902 0.558152 O\n0.665426 0.922902 0.941848 O\n0.665426 0.577098 0.441848 O\n0.334574 0.077098 0.058152 O\n0.800069 0.520920 0.641929 O\n0.199931 0.020920 0.858071 O\n0.199931 0.479080 0.358071 O\n0.800069 0.979080 0.141929 O\n0.533133 0.040651 0.881340 O\n0.466867 0.540651 0.618660 O\n0.466867 0.959349 0.118660 O\n0.533133 0.459349 0.381340 O\n0.717780 0.615186 0.566091 O\n0.282220 0.115186 0.933909 O\n0.282220 0.384814 0.433909 O\n0.717780 0.884814 0.066091 O\n0.546274 0.184469 0.014456 O\n0.453726 0.684469 0.485544 O\n0.453726 0.815531 0.985544 O\n0.546274 0.315531 0.514456 O\n0.277936 0.405136 0.649949 O\n0.722064 0.905136 0.850051 O\n0.722064 0.594864 0.350051 O\n0.277936 0.094864 0.149949 O\n0.123344 0.532161 0.600877 O\n0.876656 0.032161 0.899123 O\n0.876656 0.467839 0.399123 O\n0.123344 0.967839 0.100877 O\n0.773242 0.373194 0.848875 O\n0.226758 0.873194 0.651125 O\n0.226758 0.626806 0.151125 O\n0.773242 0.126806 0.348875 O\n0.274654 0.287948 0.912032 O\n0.725346 0.787948 0.587968 O\n0.725346 0.712052 0.087968 O\n0.274654 0.212052 0.412032 O\n0.302125 0.655961 0.822828 O\n0.697875 0.155961 0.677172 O\n0.697875 0.344039 0.177172 O\n0.302125 0.844039 0.322828 O\n0.679761 0.059788 0.065421 O\n0.320239 0.559788 0.434579 O\n0.320239 0.940212 0.934579 O\n0.679761 0.440212 0.565421 O\n0.124297 0.534090 0.778229 O\n0.875703 0.034090 0.721771 O\n0.875703 0.465910 0.221771 O\n0.124297 0.965910 0.278229 O\n0.387192 0.446846 0.934075 O\n0.612808 0.946846 0.565925 O\n0.612808 0.553154 0.065925 O\n0.387192 0.053154 0.434075 O\n0.571901 0.241418 0.808728 O\n0.428099 0.741418 0.691272 O\n0.428099 0.758582 0.191272 O\n0.571901 0.258582 0.308728 O\n0.810187 0.341753 0.753643 O\n0.189813 0.841753 0.746357 O\n0.189813 0.658247 0.246357 O\n0.810187 0.158247 0.253643 O\n0.494473 0.412193 0.786326 O\n0.505527 0.912193 0.713674 O\n0.505527 0.587807 0.213674 O\n0.494473 0.087807 0.286326 O\n0.019029 0.212375 0.963862 O\n0.980971 0.712375 0.536138 O\n0.980971 0.787625 0.036138 O\n0.019029 0.287625 0.463862 O\n0.146822 0.373811 0.984953 O\n0.853178 0.873811 0.515047 O\n0.853178 0.626189 0.015047 O\n0.146822 0.126189 0.484953 O\n0.987265 0.730158 0.948358 O\n0.012735 0.230158 0.551642 O\n0.012735 0.269842 0.051642 O\n0.987265 0.769842 0.448358 O\n0.811746 0.349300 0.987869 O\n0.188254 0.849300 0.512131 O\n0.188254 0.650700 0.012131 O\n0.811746 0.150700 0.487869 O\n",
"nsites": 206,
"nelements": 5,
"elements": [
"Ba",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ba-H-O-P",
"density": 3.686448016370536,
"density_atomic": 0.08202741580209702,
"volume": 2511.355477746669,
"volume_molar": 7.341619507469654,
"formula_full": "Ba22 B52 P4 H12 O116",
"formula_reduced": "Ba11B26P2(H3O29)2",
"formula_anonymous": "A2B6C11D26E58",
"energy": -1628.58433923,
"energy_per_atom": -7.905749219563107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1548.89233923,
"band_gap": 4.487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.793000Z",
"spacegroup": 14
},
{
"id": "mp-720532",
"created_at": "2022-09-04T14:42:40.760042Z",
"structure_string": "H4 Os28 C80 O76\n1.0\n20.779344 0.000000 0.000000\n0.000000 9.958244 0.000000\n0.000000 0.289232 15.553646\nH Os C O\n4 28 80 76\ndirect\n0.434677 0.523996 0.397263 H\n0.065323 0.023996 0.897263 H\n0.565323 0.476004 0.602737 H\n0.934677 0.976004 0.102737 H\n0.360798 0.505800 0.344345 Os\n0.139202 0.005800 0.844345 Os\n0.639202 0.494200 0.655655 Os\n0.860798 0.994200 0.155655 Os\n0.300932 0.428109 0.104192 Os\n0.199068 0.928109 0.604192 Os\n0.699068 0.571891 0.895808 Os\n0.800932 0.071891 0.395808 Os\n0.388149 0.791542 0.279816 Os\n0.111851 0.291542 0.779816 Os\n0.611851 0.208458 0.720184 Os\n0.888149 0.708458 0.220184 Os\n0.229629 0.497558 0.262485 Os\n0.270371 0.997558 0.762485 Os\n0.770371 0.502442 0.737515 Os\n0.729629 0.002442 0.237515 Os\n0.291416 0.706202 0.150316 Os\n0.208584 0.206202 0.650316 Os\n0.708584 0.293798 0.849684 Os\n0.791416 0.793798 0.349684 Os\n0.491495 0.600442 0.314395 Os\n0.008505 0.100442 0.814395 Os\n0.508505 0.399558 0.685605 Os\n0.991495 0.899558 0.185605 Os\n0.409485 0.565694 0.176678 Os\n0.090515 0.065694 0.676678 Os\n0.590515 0.434306 0.823322 Os\n0.909485 0.934306 0.323322 Os\n0.328644 0.501864 0.458979 C\n0.171356 0.001864 0.958979 C\n0.671356 0.498136 0.541021 C\n0.828644 0.998136 0.041021 C\n0.377770 0.322853 0.343985 C\n0.122230 0.822853 0.843985 C\n0.622230 0.677147 0.656015 C\n0.877770 0.177147 0.156015 C\n0.323432 0.248035 0.128243 C\n0.176568 0.748035 0.628243 C\n0.676568 0.751965 0.871757 C\n0.823432 0.251965 0.371757 C\n0.221646 0.366258 0.056797 C\n0.278354 0.866258 0.556797 C\n0.778354 0.633742 0.943203 C\n0.721646 0.133742 0.443203 C\n0.348085 0.447358 0.997627 C\n0.151915 0.947358 0.497627 C\n0.651915 0.552642 0.002373 C\n0.848085 0.052642 0.502373 C\n0.432578 0.857043 0.378919 C\n0.067422 0.357043 0.878919 C\n0.567422 0.142957 0.621081 C\n0.932578 0.642957 0.121081 C\n0.434651 0.904451 0.203691 C\n0.065349 0.404451 0.703691 C\n0.565349 0.095549 0.796309 C\n0.934651 0.595549 0.296309 C\n0.321766 0.916063 0.309051 C\n0.178234 0.416063 0.809051 C\n0.678234 0.083937 0.690949 C\n0.821766 0.583937 0.190949 C\n0.204086 0.600632 0.358750 C\n0.295914 0.100632 0.858750 C\n0.795914 0.399368 0.641250 C\n0.704086 0.899368 0.141250 C\n0.209278 0.326862 0.314389 C\n0.290722 0.826862 0.814389 C\n0.790722 0.673138 0.685611 C\n0.709278 0.173138 0.185611 C\n0.147557 0.509562 0.204414 C\n0.352443 0.009562 0.704414 C\n0.852443 0.490438 0.795586 C\n0.647557 0.990438 0.295586 C\n0.335965 0.827491 0.073631 C\n0.164035 0.327491 0.573631 C\n0.664035 0.172509 0.926369 C\n0.835965 0.672509 0.426369 C\n0.226463 0.822249 0.194423 C\n0.273537 0.322249 0.694423 C\n0.773537 0.177751 0.805577 C\n0.726463 0.677751 0.305577 C\n0.235176 0.666292 0.056823 C\n0.264824 0.166292 0.556823 C\n0.764824 0.333708 0.943177 C\n0.735176 0.833708 0.443177 C\n0.542636 0.443115 0.321410 C\n0.957364 0.943115 0.821410 C\n0.457364 0.556885 0.678590 C\n0.042636 0.056885 0.178590 C\n0.532124 0.667344 0.413997 C\n0.967876 0.167344 0.913997 C\n0.467876 0.332656 0.586003 C\n0.032124 0.832656 0.086003 C\n0.546300 0.693085 0.236061 C\n0.953700 0.193085 0.736061 C\n0.453700 0.306915 0.763939 C\n0.046300 0.806915 0.263939 C\n0.458804 0.404709 0.169628 C\n0.041196 0.904709 0.669628 C\n0.541196 0.595291 0.830372 C\n0.958804 0.095291 0.330372 C\n0.456057 0.643908 0.081840 C\n0.043943 0.143908 0.581840 C\n0.543943 0.356092 0.918160 C\n0.956057 0.856092 0.418160 C\n0.320736 0.525142 0.221673 C\n0.179264 0.025142 0.721673 C\n0.679264 0.474858 0.778327 C\n0.820736 0.974858 0.278327 C\n0.306270 0.496036 0.527936 O\n0.193730 0.996036 0.027936 O\n0.693730 0.503964 0.472064 O\n0.806270 0.003964 0.972064 O\n0.390988 0.209631 0.336743 O\n0.109012 0.709631 0.836743 O\n0.609012 0.790369 0.663257 O\n0.890988 0.290369 0.163257 O\n0.335566 0.136321 0.144302 O\n0.164434 0.636321 0.644302 O\n0.664434 0.863679 0.855698 O\n0.835566 0.363679 0.355698 O\n0.174852 0.324042 0.026425 O\n0.325148 0.824042 0.526425 O\n0.825148 0.675958 0.973575 O\n0.674852 0.175958 0.473575 O\n0.374891 0.460109 0.932531 O\n0.125109 0.960109 0.432531 O\n0.625109 0.539891 0.067469 O\n0.874891 0.039891 0.567469 O\n0.455528 0.914323 0.435571 O\n0.044472 0.414323 0.935571 O\n0.544472 0.085677 0.564429 O\n0.955528 0.585677 0.064429 O\n0.465670 0.971864 0.157932 O\n0.034330 0.471864 0.657932 O\n0.534330 0.028136 0.842068 O\n0.965670 0.528136 0.342068 O\n0.285180 0.996203 0.331851 O\n0.214820 0.496203 0.831851 O\n0.714820 0.003797 0.668149 O\n0.785180 0.503797 0.168149 O\n0.191318 0.664267 0.418326 O\n0.308682 0.164267 0.918326 O\n0.808682 0.335733 0.581674 O\n0.691318 0.835733 0.081674 O\n0.197376 0.223676 0.346744 O\n0.302624 0.723676 0.846744 O\n0.802624 0.776324 0.653256 O\n0.697376 0.276324 0.153256 O\n0.098181 0.517837 0.169596 O\n0.401819 0.017837 0.669596 O\n0.901819 0.482163 0.830404 O\n0.598181 0.982163 0.330404 O\n0.360276 0.900056 0.024230 O\n0.139724 0.400056 0.524230 O\n0.639724 0.099944 0.975770 O\n0.860276 0.599944 0.475770 O\n0.185226 0.892766 0.216425 O\n0.314774 0.392766 0.716425 O\n0.814774 0.107234 0.783575 O\n0.685226 0.607234 0.283575 O\n0.198797 0.665116 0.999692 O\n0.301203 0.165116 0.499692 O\n0.801203 0.334884 0.000308 O\n0.698797 0.834884 0.500308 O\n0.573622 0.345938 0.324067 O\n0.926378 0.845938 0.824067 O\n0.426378 0.654062 0.675933 O\n0.073622 0.154062 0.175933 O\n0.557620 0.711535 0.473700 O\n0.942380 0.211535 0.973700 O\n0.442380 0.288465 0.526300 O\n0.057620 0.788465 0.026300 O\n0.579551 0.752796 0.189083 O\n0.920449 0.252796 0.689083 O\n0.420449 0.247204 0.810917 O\n0.079551 0.747204 0.310917 O\n0.486055 0.302753 0.165988 O\n0.013945 0.802753 0.665988 O\n0.513945 0.697247 0.834012 O\n0.986055 0.197247 0.334012 O\n0.483967 0.691147 0.023730 O\n0.016033 0.191147 0.523730 O\n0.516033 0.308853 0.976270 O\n0.983967 0.808853 0.476270 O\n",
"nsites": 188,
"nelements": 4,
"elements": [
"H",
"Os",
"C",
"O"
],
"chemical_system": "C-H-O-Os",
"density": 3.8733347321805085,
"density_atomic": 0.0584132059778552,
"volume": 3218.4502948061427,
"volume_molar": 10.309553566162812,
"formula_full": "H4 Os28 C80 O76",
"formula_reduced": "HOs7C20O19",
"formula_anonymous": "AB7C19D20",
"energy": -1598.38558294,
"energy_per_atom": -8.502050973085106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1546.17358294,
"band_gap": 0.6607000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.797000Z",
"spacegroup": 14
},
{
"id": "mp-1196753",
"created_at": "2022-09-04T14:44:16.531174Z",
"structure_string": "Na16 Mg16 P48 O144\n1.0\n14.432070 0.000000 0.000000\n0.000000 14.432070 -0.000000\n0.000000 0.000000 14.432070\nNa Mg P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 Na\n0.250280 0.749720 0.249720 Na\n0.749720 0.249720 0.250280 Na\n0.249720 0.250280 0.749720 Na\n0.750280 0.750280 0.750280 Na\n0.749720 0.250280 0.750280 Na\n0.250280 0.750280 0.749720 Na\n0.750280 0.749720 0.250280 Na\n0.249720 0.249720 0.249720 Na\n0.370256 0.629744 0.129744 Mg\n0.629744 0.129744 0.370256 Mg\n0.129744 0.370256 0.629744 Mg\n0.870256 0.870256 0.870256 Mg\n0.629744 0.370256 0.870256 Mg\n0.370256 0.870256 0.629744 Mg\n0.870256 0.629744 0.370256 Mg\n0.129744 0.129744 0.129744 Mg\n0.125092 0.874908 0.374908 Mg\n0.874908 0.374908 0.125092 Mg\n0.374908 0.125092 0.874908 Mg\n0.625092 0.625092 0.625092 Mg\n0.874908 0.125092 0.625092 Mg\n0.125092 0.625092 0.874908 Mg\n0.625092 0.874908 0.125092 Mg\n0.374908 0.374908 0.374908 Mg\n0.021671 0.524237 0.242703 P\n0.978329 0.024237 0.257297 P\n0.478329 0.475763 0.742703 P\n0.521671 0.975763 0.757297 P\n0.242703 0.021671 0.524237 P\n0.257297 0.978329 0.024237 P\n0.742703 0.478329 0.475763 P\n0.757297 0.521671 0.975763 P\n0.524237 0.242703 0.021671 P\n0.024237 0.257297 0.978329 P\n0.475763 0.742703 0.478329 P\n0.975763 0.757297 0.521671 P\n0.978329 0.475763 0.757297 P\n0.021671 0.975763 0.742703 P\n0.521671 0.524237 0.257297 P\n0.478329 0.024237 0.242703 P\n0.757297 0.978329 0.475763 P\n0.742703 0.021671 0.975763 P\n0.257297 0.521671 0.524237 P\n0.242703 0.478329 0.024237 P\n0.475763 0.757297 0.978329 P\n0.975763 0.742703 0.021671 P\n0.524237 0.257297 0.521671 P\n0.024237 0.242703 0.478329 P\n0.011569 0.727759 0.224960 P\n0.988431 0.227759 0.275040 P\n0.488431 0.272241 0.724960 P\n0.511569 0.772241 0.775040 P\n0.224960 0.011569 0.727759 P\n0.275040 0.988431 0.227759 P\n0.724960 0.488431 0.272241 P\n0.775040 0.511569 0.772241 P\n0.727759 0.224960 0.011569 P\n0.227759 0.275040 0.988431 P\n0.272241 0.724960 0.488431 P\n0.772241 0.775040 0.511569 P\n0.988431 0.272241 0.775040 P\n0.011569 0.772241 0.724960 P\n0.511569 0.727759 0.275040 P\n0.488431 0.227759 0.224960 P\n0.775040 0.988431 0.272241 P\n0.724960 0.011569 0.772241 P\n0.275040 0.511569 0.727759 P\n0.224960 0.488431 0.227759 P\n0.272241 0.775040 0.988431 P\n0.772241 0.724960 0.011569 P\n0.727759 0.275040 0.511569 P\n0.227759 0.224960 0.488431 P\n0.376426 0.990497 0.274360 O\n0.623574 0.490497 0.225640 O\n0.123574 0.009503 0.774360 O\n0.876426 0.509503 0.725640 O\n0.274360 0.376426 0.990497 O\n0.225640 0.623574 0.490497 O\n0.774360 0.123574 0.009503 O\n0.725640 0.876426 0.509503 O\n0.990497 0.274360 0.376426 O\n0.490497 0.225640 0.623574 O\n0.009503 0.774360 0.123574 O\n0.509503 0.725640 0.876426 O\n0.623574 0.009503 0.725640 O\n0.376426 0.509503 0.774360 O\n0.876426 0.990497 0.225640 O\n0.123574 0.490497 0.274360 O\n0.725640 0.623574 0.009503 O\n0.774360 0.376426 0.509503 O\n0.225640 0.876426 0.990497 O\n0.274360 0.123574 0.490497 O\n0.009503 0.725640 0.623574 O\n0.509503 0.774360 0.376426 O\n0.990497 0.225640 0.876426 O\n0.490497 0.274360 0.123574 O\n0.468767 0.534427 0.168697 O\n0.531233 0.034427 0.331303 O\n0.031233 0.465573 0.668697 O\n0.968767 0.965573 0.831303 O\n0.168697 0.468767 0.534427 O\n0.331303 0.531233 0.034427 O\n0.668697 0.031233 0.465573 O\n0.831303 0.968767 0.965573 O\n0.534427 0.168697 0.468767 O\n0.034427 0.331303 0.531233 O\n0.465573 0.668697 0.031233 O\n0.965573 0.831303 0.968767 O\n0.531233 0.465573 0.831303 O\n0.468767 0.965573 0.668697 O\n0.968767 0.534427 0.331303 O\n0.031233 0.034427 0.168697 O\n0.831303 0.531233 0.465573 O\n0.668697 0.468767 0.965573 O\n0.331303 0.968767 0.534427 O\n0.168697 0.031233 0.034427 O\n0.465573 0.831303 0.531233 O\n0.965573 0.668697 0.468767 O\n0.534427 0.331303 0.968767 O\n0.034427 0.168697 0.031233 O\n0.016398 0.965107 0.333774 O\n0.983602 0.465107 0.166226 O\n0.483602 0.034893 0.833774 O\n0.516398 0.534893 0.666226 O\n0.333774 0.016398 0.965107 O\n0.166226 0.983602 0.465107 O\n0.833774 0.483602 0.034893 O\n0.666226 0.516398 0.534893 O\n0.965107 0.333774 0.016398 O\n0.465107 0.166226 0.983602 O\n0.034893 0.833774 0.483602 O\n0.534893 0.666226 0.516398 O\n0.983602 0.034893 0.666226 O\n0.016398 0.534893 0.833774 O\n0.516398 0.965107 0.166226 O\n0.483602 0.465107 0.333774 O\n0.666226 0.983602 0.034893 O\n0.833774 0.016398 0.534893 O\n0.166226 0.516398 0.965107 O\n0.333774 0.483602 0.465107 O\n0.034893 0.666226 0.983602 O\n0.534893 0.833774 0.016398 O\n0.965107 0.166226 0.516398 O\n0.465107 0.333774 0.483602 O\n0.416068 0.723110 0.233333 O\n0.583932 0.223110 0.266667 O\n0.083932 0.276890 0.733333 O\n0.916068 0.776890 0.766667 O\n0.233333 0.416068 0.723110 O\n0.266667 0.583932 0.223110 O\n0.733333 0.083932 0.276890 O\n0.766667 0.916068 0.776890 O\n0.723110 0.233333 0.416068 O\n0.223110 0.266667 0.583932 O\n0.276890 0.733333 0.083932 O\n0.776890 0.766667 0.916068 O\n0.583932 0.276890 0.766667 O\n0.416068 0.776890 0.733333 O\n0.916068 0.723110 0.266667 O\n0.083932 0.223110 0.233333 O\n0.766667 0.583932 0.276890 O\n0.733333 0.416068 0.776890 O\n0.266667 0.916068 0.723110 O\n0.233333 0.083932 0.223110 O\n0.276890 0.766667 0.583932 O\n0.776890 0.733333 0.416068 O\n0.723110 0.266667 0.916068 O\n0.223110 0.233333 0.083932 O\n0.087412 0.775622 0.276667 O\n0.912588 0.275622 0.223333 O\n0.412588 0.224378 0.776667 O\n0.587412 0.724378 0.723333 O\n0.276667 0.087412 0.775622 O\n0.223333 0.912588 0.275622 O\n0.776667 0.412588 0.224378 O\n0.723333 0.587412 0.724378 O\n0.775622 0.276667 0.087412 O\n0.275622 0.223333 0.912588 O\n0.224378 0.776667 0.412588 O\n0.724378 0.723333 0.587412 O\n0.912588 0.224378 0.723333 O\n0.087412 0.724378 0.776667 O\n0.587412 0.775622 0.223333 O\n0.412588 0.275622 0.276667 O\n0.723333 0.912588 0.224378 O\n0.776667 0.087412 0.724378 O\n0.223333 0.587412 0.775622 O\n0.276667 0.412588 0.275622 O\n0.224378 0.723333 0.912588 O\n0.724378 0.776667 0.087412 O\n0.775622 0.223333 0.587412 O\n0.275622 0.276667 0.412588 O\n0.044957 0.624204 0.197283 O\n0.955043 0.124204 0.302717 O\n0.455043 0.375796 0.697283 O\n0.544957 0.875796 0.802717 O\n0.197283 0.044957 0.624204 O\n0.302717 0.955043 0.124204 O\n0.697283 0.455043 0.375796 O\n0.802717 0.544957 0.875796 O\n0.624204 0.197283 0.044957 O\n0.124204 0.302717 0.955043 O\n0.375796 0.697283 0.455043 O\n0.875796 0.802717 0.544957 O\n0.955043 0.375796 0.802717 O\n0.044957 0.875796 0.697283 O\n0.544957 0.624204 0.302717 O\n0.455043 0.124204 0.197283 O\n0.802717 0.955043 0.375796 O\n0.697283 0.044957 0.875796 O\n0.302717 0.544957 0.624204 O\n0.197283 0.455043 0.124204 O\n0.375796 0.802717 0.955043 O\n0.875796 0.697283 0.044957 O\n0.624204 0.302717 0.544957 O\n0.124204 0.197283 0.455043 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.51202267951141,
"density_atomic": 0.07451816267098076,
"volume": 3005.9785691311904,
"volume_molar": 8.081440207522956,
"formula_full": "Na16 Mg16 P48 O144",
"formula_reduced": "NaMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1644.33901102,
"energy_per_atom": -7.340799156339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1545.41101102,
"band_gap": 5.4755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.365000Z",
"spacegroup": 205
},
{
"id": "mp-1197526",
"created_at": "2022-09-04T14:40:27.309264Z",
"structure_string": "Cs12 V12 P48 O144\n1.0\n14.821068 -0.000000 0.000000\n0.000000 14.821068 0.000000\n0.000000 0.000000 14.821068\nCs V P O\n12 12 48 144\ndirect\n0.000000 -0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 -0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.156911 0.156911 0.156911 Cs\n0.843089 0.656911 0.343089 Cs\n0.343089 0.843089 0.656911 Cs\n0.656911 0.343089 0.843089 Cs\n0.843089 0.843089 0.843089 Cs\n0.156911 0.343089 0.656911 Cs\n0.656911 0.156911 0.343089 Cs\n0.343089 0.656911 0.156911 Cs\n0.000000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.189593 0.810407 0.310407 V\n0.810407 0.310407 0.189593 V\n0.310407 0.189593 0.810407 V\n0.689593 0.689593 0.689593 V\n0.810407 0.189593 0.689593 V\n0.189593 0.689593 0.810407 V\n0.689593 0.810407 0.189593 V\n0.310407 0.310407 0.310407 V\n0.022419 0.915446 0.212459 P\n0.977581 0.415446 0.287541 P\n0.477581 0.084554 0.712459 P\n0.522419 0.584554 0.787541 P\n0.212459 0.022419 0.915446 P\n0.287541 0.977581 0.415446 P\n0.712459 0.477581 0.084554 P\n0.787541 0.522419 0.584554 P\n0.915446 0.212459 0.022419 P\n0.415446 0.287541 0.977581 P\n0.084554 0.712459 0.477581 P\n0.584554 0.787541 0.522419 P\n0.977581 0.084554 0.787541 P\n0.022419 0.584554 0.712459 P\n0.522419 0.915446 0.287541 P\n0.477581 0.415446 0.212459 P\n0.787541 0.977581 0.084554 P\n0.712459 0.022419 0.584554 P\n0.287541 0.522419 0.915446 P\n0.212459 0.477581 0.415446 P\n0.084554 0.787541 0.977581 P\n0.584554 0.712459 0.022419 P\n0.915446 0.287541 0.522419 P\n0.415446 0.212459 0.477581 P\n0.049626 0.722090 0.165760 P\n0.950374 0.222090 0.334240 P\n0.450374 0.277910 0.665760 P\n0.549626 0.777910 0.834240 P\n0.165760 0.049626 0.722090 P\n0.334240 0.950374 0.222090 P\n0.665760 0.450374 0.277910 P\n0.834240 0.549626 0.777910 P\n0.722090 0.165760 0.049626 P\n0.222090 0.334240 0.950374 P\n0.277910 0.665760 0.450374 P\n0.777910 0.834240 0.549626 P\n0.950374 0.277910 0.834240 P\n0.049626 0.777910 0.665760 P\n0.549626 0.722090 0.334240 P\n0.450374 0.222090 0.165760 P\n0.834240 0.950374 0.277910 P\n0.665760 0.049626 0.777910 P\n0.334240 0.549626 0.722090 P\n0.165760 0.450374 0.222090 P\n0.277910 0.834240 0.950374 P\n0.777910 0.665760 0.049626 P\n0.722090 0.334240 0.549626 P\n0.222090 0.165760 0.450374 P\n0.994574 0.816438 0.178882 O\n0.005426 0.316438 0.321118 O\n0.505426 0.183562 0.678882 O\n0.494574 0.683562 0.821118 O\n0.178882 0.994574 0.816438 O\n0.321118 0.005426 0.316438 O\n0.678882 0.505426 0.183562 O\n0.821118 0.494574 0.683562 O\n0.816438 0.178882 0.994574 O\n0.316438 0.321118 0.005426 O\n0.183562 0.678882 0.505426 O\n0.683562 0.821118 0.494574 O\n0.005426 0.183562 0.821118 O\n0.994574 0.683562 0.678882 O\n0.494574 0.816438 0.321118 O\n0.505426 0.316438 0.178882 O\n0.821118 0.005426 0.183562 O\n0.678882 0.994574 0.683562 O\n0.321118 0.494574 0.816438 O\n0.178882 0.505426 0.316438 O\n0.183562 0.821118 0.005426 O\n0.683562 0.678882 0.994574 O\n0.816438 0.321118 0.494574 O\n0.316438 0.178882 0.505426 O\n0.943432 0.937974 0.282171 O\n0.056568 0.437974 0.217829 O\n0.556568 0.062026 0.782171 O\n0.443432 0.562026 0.717829 O\n0.282171 0.943432 0.937974 O\n0.217829 0.056568 0.437974 O\n0.782171 0.556568 0.062026 O\n0.717829 0.443432 0.562026 O\n0.937974 0.282171 0.943432 O\n0.437974 0.217829 0.056568 O\n0.062026 0.782171 0.556568 O\n0.562026 0.717829 0.443432 O\n0.056568 0.062026 0.717829 O\n0.943432 0.562026 0.782171 O\n0.443432 0.937974 0.217829 O\n0.556568 0.437974 0.282171 O\n0.717829 0.056568 0.062026 O\n0.782171 0.943432 0.562026 O\n0.217829 0.443432 0.937974 O\n0.282171 0.556568 0.437974 O\n0.062026 0.717829 0.056568 O\n0.562026 0.782171 0.943432 O\n0.937974 0.217829 0.443432 O\n0.437974 0.282171 0.556568 O\n0.020691 0.980158 0.134708 O\n0.979309 0.480158 0.365292 O\n0.479309 0.019842 0.634708 O\n0.520691 0.519842 0.865292 O\n0.134708 0.020691 0.980158 O\n0.365292 0.979309 0.480158 O\n0.634708 0.479309 0.019842 O\n0.865292 0.520691 0.519842 O\n0.980158 0.134708 0.020691 O\n0.480158 0.365292 0.979309 O\n0.019842 0.634708 0.479309 O\n0.519842 0.865292 0.520691 O\n0.979309 0.019842 0.865292 O\n0.020691 0.519842 0.634708 O\n0.520691 0.980158 0.365292 O\n0.479309 0.480158 0.134708 O\n0.865292 0.979309 0.019842 O\n0.634708 0.020691 0.519842 O\n0.365292 0.520691 0.980158 O\n0.134708 0.479309 0.480158 O\n0.019842 0.865292 0.979309 O\n0.519842 0.634708 0.020691 O\n0.980158 0.365292 0.520691 O\n0.480158 0.134708 0.479309 O\n0.108783 0.913189 0.266501 O\n0.891217 0.413189 0.233499 O\n0.391217 0.086811 0.766501 O\n0.608783 0.586811 0.733499 O\n0.266501 0.108783 0.913189 O\n0.233499 0.891217 0.413189 O\n0.766501 0.391217 0.086811 O\n0.733499 0.608783 0.586811 O\n0.913189 0.266501 0.108783 O\n0.413189 0.233499 0.891217 O\n0.086811 0.766501 0.391217 O\n0.586811 0.733499 0.608783 O\n0.891217 0.086811 0.733499 O\n0.108783 0.586811 0.766501 O\n0.608783 0.913189 0.233499 O\n0.391217 0.413189 0.266501 O\n0.733499 0.891217 0.086811 O\n0.766501 0.108783 0.586811 O\n0.233499 0.608783 0.913189 O\n0.266501 0.391217 0.413189 O\n0.086811 0.733499 0.891217 O\n0.586811 0.766501 0.108783 O\n0.913189 0.233499 0.608783 O\n0.413189 0.266501 0.391217 O\n0.143358 0.735659 0.205920 O\n0.856642 0.235659 0.294080 O\n0.356642 0.264341 0.705920 O\n0.643358 0.764341 0.794080 O\n0.205920 0.143358 0.735659 O\n0.294080 0.856642 0.235659 O\n0.705920 0.356642 0.264341 O\n0.794080 0.643358 0.764341 O\n0.735659 0.205920 0.143358 O\n0.235659 0.294080 0.856642 O\n0.264341 0.705920 0.356642 O\n0.764341 0.794080 0.643358 O\n0.856642 0.264341 0.794080 O\n0.143358 0.764341 0.705920 O\n0.643358 0.735659 0.294080 O\n0.356642 0.235659 0.205920 O\n0.794080 0.856642 0.264341 O\n0.705920 0.143358 0.764341 O\n0.294080 0.643358 0.735659 O\n0.205920 0.356642 0.235659 O\n0.264341 0.794080 0.856642 O\n0.764341 0.705920 0.143358 O\n0.735659 0.294080 0.643358 O\n0.235659 0.205920 0.356642 O\n0.992737 0.645217 0.192637 O\n0.007263 0.145217 0.307363 O\n0.507263 0.354783 0.692637 O\n0.492737 0.854783 0.807363 O\n0.192637 0.992737 0.645217 O\n0.307363 0.007263 0.145217 O\n0.692637 0.507263 0.354783 O\n0.807363 0.492737 0.854783 O\n0.645217 0.192637 0.992737 O\n0.145217 0.307363 0.007263 O\n0.354783 0.692637 0.507263 O\n0.854783 0.807363 0.492737 O\n0.007263 0.354783 0.807363 O\n0.992737 0.854783 0.692637 O\n0.492737 0.645217 0.307363 O\n0.507263 0.145217 0.192637 O\n0.807363 0.007263 0.354783 O\n0.692637 0.992737 0.854783 O\n0.307363 0.492737 0.645217 O\n0.192637 0.507263 0.145217 O\n0.354783 0.807363 0.007263 O\n0.854783 0.692637 0.992737 O\n0.645217 0.307363 0.492737 O\n0.145217 0.192637 0.507263 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Cs",
"V",
"P",
"O"
],
"chemical_system": "Cs-O-P-V",
"density": 3.0586616460558824,
"density_atomic": 0.06634607748682642,
"volume": 3255.6559209229613,
"volume_molar": 9.076860287928474,
"formula_full": "Cs12 V12 P48 O144",
"formula_reduced": "CsV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1661.98153858,
"energy_per_atom": -7.6943589749074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1542.65353858,
"band_gap": 0.0170000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.846000Z",
"spacegroup": 205
}
]
}