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_above_hull&page=10269",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10267",
"results": [
{
"id": "mp-1210125",
"created_at": "2022-09-04T14:42:27.807587Z",
"structure_string": "Nd6 Co16 Sn8\n1.0\n4.507711 -7.807585 0.000000\n4.507711 7.807585 0.000000\n0.000000 0.000000 7.591242\nNd Co Sn\n6 16 8\ndirect\n0.472585 0.945170 0.777774 Nd\n0.472585 0.527415 0.777774 Nd\n0.527415 0.054830 0.277774 Nd\n0.054830 0.527415 0.777774 Nd\n0.527415 0.472585 0.277774 Nd\n0.945170 0.472585 0.277774 Nd\n0.095040 0.190080 0.753183 Co\n0.095040 0.904960 0.753183 Co\n0.904960 0.809920 0.253183 Co\n0.809920 0.904960 0.753183 Co\n0.904960 0.095040 0.253183 Co\n0.190080 0.095040 0.253183 Co\n0.844029 0.688059 0.944336 Co\n0.844029 0.155971 0.944336 Co\n0.155971 0.311941 0.444336 Co\n0.311941 0.155971 0.944336 Co\n0.155971 0.844029 0.444336 Co\n0.688059 0.844029 0.444336 Co\n0.000000 0.000000 0.997219 Co\n0.000000 0.000000 0.497219 Co\n0.666667 0.333333 0.582485 Co\n0.333333 0.666667 0.082485 Co\n0.666667 0.333333 0.945639 Sn\n0.333333 0.666667 0.445639 Sn\n0.830444 0.660889 0.571426 Sn\n0.830444 0.169556 0.571426 Sn\n0.169556 0.339111 0.071426 Sn\n0.339111 0.169556 0.571426 Sn\n0.169556 0.830444 0.071426 Sn\n0.660889 0.830444 0.071426 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Sn"
],
"chemical_system": "Co-Nd-Sn",
"density": 8.571122077568292,
"density_atomic": 0.05614429553747573,
"volume": 534.3374551734346,
"volume_molar": 10.72618456131538,
"formula_full": "Nd6 Co16 Sn8",
"formula_reduced": "Nd3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.90198581,
"energy_per_atom": -6.096732860333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.90198581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0888254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.845000Z",
"spacegroup": 186
},
{
"id": "mp-6200",
"created_at": "2022-09-04T14:42:27.830586Z",
"structure_string": "Ba2 Nd1 Ru1 O6\n1.0\n3.028286 5.249325 0.000000\n-3.028286 5.249325 0.000000\n0.000000 3.524754 4.981741\nBa Nd Ru O\n2 1 1 6\ndirect\n0.751406 0.751406 0.246070 Ba\n0.248594 0.248594 0.753930 Ba\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Ru\n0.270357 0.270357 0.274613 O\n0.729643 0.729643 0.725387 O\n0.707730 0.244924 0.794776 O\n0.755076 0.292270 0.205224 O\n0.292270 0.755076 0.205224 O\n0.244924 0.707730 0.794776 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ru",
"O"
],
"chemical_system": "Ba-Nd-O-Ru",
"density": 6.45790732991012,
"density_atomic": 0.06313766387233086,
"volume": 158.384067237913,
"volume_molar": 9.538111470480166,
"formula_full": "Ba2 Nd1 Ru1 O6",
"formula_reduced": "Ba2NdRuO6",
"formula_anonymous": "ABC2D6",
"energy": -75.18524293,
"energy_per_atom": -7.5185242930000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.06324293,
"band_gap": 0.1501000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0009811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.316000Z",
"spacegroup": 12
},
{
"id": "mp-1022456",
"created_at": "2022-09-04T14:42:27.837033Z",
"structure_string": "Mg12 Zr2 Si2\n1.0\n5.052461 0.000000 0.000000\n0.000000 5.879574 0.000000\n0.000000 0.000000 11.294308\nMg Zr Si\n12 2 2\ndirect\n0.500000 0.749482 0.923947 Mg\n0.500000 0.250518 0.923947 Mg\n0.000000 0.250870 0.578510 Mg\n0.000000 0.749130 0.578510 Mg\n0.000000 0.500000 0.831636 Mg\n0.000000 0.000000 0.819276 Mg\n0.500000 0.249482 0.423947 Mg\n0.500000 0.750518 0.423947 Mg\n0.000000 0.750870 0.078510 Mg\n0.000000 0.249130 0.078510 Mg\n0.000000 0.000000 0.331636 Mg\n0.000000 0.500000 0.319276 Mg\n0.500000 0.500000 0.677106 Zr\n0.500000 0.000000 0.177106 Zr\n0.500000 0.000000 0.667065 Si\n0.500000 0.500000 0.167065 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Si"
],
"chemical_system": "Mg-Si-Zr",
"density": 2.624490883481484,
"density_atomic": 0.04768826532183743,
"volume": 335.5123087832946,
"volume_molar": 12.628139688784902,
"formula_full": "Mg12 Zr2 Si2",
"formula_reduced": "Mg6ZrSi",
"formula_anonymous": "ABC6",
"energy": -46.74674024,
"energy_per_atom": -2.921671265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.88874024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.195000Z",
"spacegroup": 38
},
{
"id": "mp-242",
"created_at": "2022-09-04T14:42:27.858974Z",
"structure_string": "Sr1 B6\n1.0\n4.200253 0.000000 0.000000\n0.000000 4.200253 0.000000\n0.000000 0.000000 4.200253\nSr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.203217 0.500000 0.500000 B\n0.500000 0.500000 0.796783 B\n0.500000 0.500000 0.203217 B\n0.500000 0.203217 0.500000 B\n0.500000 0.796783 0.500000 B\n0.796783 0.500000 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Sr",
"B"
],
"chemical_system": "B-Sr",
"density": 3.4170608890165535,
"density_atomic": 0.09446516510618565,
"volume": 74.10138956652959,
"volume_molar": 6.374985692589095,
"formula_full": "Sr1 B6",
"formula_reduced": "SrB6",
"formula_anonymous": "AB6",
"energy": -44.91850289,
"energy_per_atom": -6.416928984285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.91850289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.937000Z",
"spacegroup": 221
},
{
"id": "mp-756288",
"created_at": "2022-09-04T14:42:27.861228Z",
"structure_string": "Li3 Cu4 Sn1 O8\n1.0\n2.907838 5.529479 0.000000\n-2.907838 5.529479 0.000000\n0.000000 3.014587 4.986654\nLi Cu Sn O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.274176 0.274176 0.256173 O\n0.241220 0.708600 0.759354 O\n0.708600 0.241220 0.759354 O\n0.795581 0.795581 0.241514 O\n0.204419 0.204419 0.758486 O\n0.291400 0.758780 0.240646 O\n0.758780 0.291400 0.240646 O\n0.725824 0.725824 0.743827 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Li-O-Sn",
"density": 5.40239628509662,
"density_atomic": 0.09977605547701124,
"volume": 160.35911545617734,
"volume_molar": 6.0356572839136975,
"formula_full": "Li3 Cu4 Sn1 O8",
"formula_reduced": "Li3Cu4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -89.74641849999999,
"energy_per_atom": -5.609151156249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.2504185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.303791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.220000Z",
"spacegroup": 12
},
{
"id": "mp-760243",
"created_at": "2022-09-04T14:42:27.892898Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.220095 0.000000 0.000000\n0.027000 9.081443 0.000000\n0.136041 0.176060 10.253473\nLi Fe B O\n5 8 8 24\ndirect\n0.146683 0.170076 0.661716 Li\n0.187045 0.166246 0.169921 Li\n0.322657 0.334890 0.408857 Li\n0.337046 0.322097 0.915233 Li\n0.681929 0.667865 0.154986 Li\n0.167944 0.830088 0.630985 Fe\n0.181436 0.503239 0.136300 Fe\n0.318654 0.987255 0.880070 Fe\n0.337840 0.666716 0.382183 Fe\n0.655023 0.347517 0.625770 Fe\n0.670164 0.005469 0.127688 Fe\n0.828831 0.151114 0.389178 Fe\n0.837303 0.505069 0.874680 Fe\n0.153691 0.497556 0.626274 B\n0.165590 0.838904 0.129690 B\n0.337109 0.000200 0.377479 B\n0.339623 0.657550 0.875399 B\n0.671259 0.001441 0.636205 B\n0.676223 0.329423 0.120253 B\n0.828833 0.488744 0.366739 B\n0.825154 0.175077 0.883093 B\n0.093528 0.483515 0.340611 O\n0.087821 0.169855 0.863890 O\n0.214369 0.781339 0.828066 O\n0.232208 0.876592 0.437130 O\n0.206536 0.133329 0.368220 O\n0.199593 0.531014 0.913607 O\n0.275990 0.363878 0.607919 O\n0.299407 0.968041 0.093767 O\n0.266674 0.628336 0.585676 O\n0.300983 0.712784 0.162057 O\n0.411465 0.322586 0.115106 O\n0.405418 0.001307 0.666353 O\n0.581398 0.995536 0.320473 O\n0.598218 0.655691 0.891457 O\n0.688743 0.304506 0.848932 O\n0.704612 0.363566 0.417868 O\n0.692122 0.613491 0.339190 O\n0.683942 0.058668 0.934890 O\n0.806478 0.457618 0.082364 O\n0.816857 0.876922 0.644025 O\n0.785901 0.134560 0.597471 O\n0.817283 0.205493 0.160587 O\n0.902995 0.842253 0.130423 O\n0.910936 0.499790 0.683175 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2520242427038575,
"density_atomic": 0.09257809787383665,
"volume": 486.07609179144066,
"volume_molar": 6.504930321863858,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.35492697,
"energy_per_atom": -7.830109488222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.81892697,
"band_gap": 1.4737,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0079186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.658000Z",
"spacegroup": 1
},
{
"id": "mp-1200036",
"created_at": "2022-09-04T14:42:27.903598Z",
"structure_string": "Gd8 Zr4 S20\n1.0\n7.305170 0.000000 0.000000\n0.000000 7.836789 0.000000\n0.000000 0.000000 11.615097\nGd Zr S\n8 4 20\ndirect\n0.522656 0.497990 0.321393 Gd\n0.977344 0.002010 0.821393 Gd\n0.477344 0.997990 0.678607 Gd\n0.022656 0.502010 0.178607 Gd\n0.477344 0.502010 0.678607 Gd\n0.022656 0.997990 0.178607 Gd\n0.522656 0.002010 0.321393 Gd\n0.977344 0.497990 0.821393 Gd\n0.079220 0.750000 0.492659 Zr\n0.420780 0.750000 0.992659 Zr\n0.920780 0.250000 0.507341 Zr\n0.579220 0.250000 0.007341 Zr\n0.839561 0.962185 0.592590 S\n0.660439 0.537815 0.092590 S\n0.160439 0.462185 0.407410 S\n0.339561 0.037815 0.907410 S\n0.160439 0.037815 0.407410 S\n0.339561 0.462185 0.907410 S\n0.839561 0.537815 0.592590 S\n0.660439 0.962185 0.092590 S\n0.833701 0.750000 0.317582 S\n0.666299 0.750000 0.817582 S\n0.166299 0.250000 0.682418 S\n0.333701 0.250000 0.182418 S\n0.449085 0.750000 0.496578 S\n0.050915 0.750000 0.996578 S\n0.550915 0.250000 0.503422 S\n0.949085 0.250000 0.003422 S\n0.190286 0.750000 0.708271 S\n0.309714 0.750000 0.208271 S\n0.809714 0.250000 0.291729 S\n0.690286 0.250000 0.791729 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Gd",
"Zr",
"S"
],
"chemical_system": "Gd-S-Zr",
"density": 5.65420817873512,
"density_atomic": 0.04812366074379178,
"volume": 664.9535697287572,
"volume_molar": 12.513887486784535,
"formula_full": "Gd8 Zr4 S20",
"formula_reduced": "Gd2ZrS5",
"formula_anonymous": "AB2C5",
"energy": -299.88621523,
"energy_per_atom": -9.3714442259375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.82621523,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.9985926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.959000Z",
"spacegroup": 62
},
{
"id": "mp-608317",
"created_at": "2022-09-04T14:42:27.911739Z",
"structure_string": "As2 C6 N6\n1.0\n4.680840 5.463716 0.000000\n-4.680840 5.463716 0.000000\n0.000000 1.471477 7.548302\nAs C N\n2 6 6\ndirect\n0.482633 0.949348 0.048998 As\n0.050652 0.517367 0.951002 As\n0.144012 0.289675 0.838767 C\n0.629465 0.119123 0.885882 C\n0.880877 0.370535 0.114118 C\n0.710325 0.855988 0.161233 C\n0.858366 0.615692 0.793383 C\n0.384308 0.141634 0.206617 C\n0.790309 0.273609 0.217012 N\n0.855812 0.775816 0.199292 N\n0.726391 0.209691 0.782988 N\n0.749233 0.698567 0.701443 N\n0.224184 0.144188 0.800708 N\n0.301433 0.250767 0.298557 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"As",
"C",
"N"
],
"chemical_system": "As-C-N",
"density": 1.315845718456423,
"density_atomic": 0.0362607563936337,
"volume": 386.0923321075007,
"volume_molar": 16.607874073628835,
"formula_full": "As2 C6 N6",
"formula_reduced": "As(CN)3",
"formula_anonymous": "AB3C3",
"energy": -106.36567796,
"energy_per_atom": -7.597548425714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.19967796,
"band_gap": 4.4542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.308000Z",
"spacegroup": 5
},
{
"id": "mp-555065",
"created_at": "2022-09-04T14:42:27.823294Z",
"structure_string": "Li2 Er2 P8 O24\n1.0\n3.556280 8.181498 0.000000\n-3.556280 8.181498 0.000000\n0.000000 5.646340 7.795798\nLi Er P O\n2 2 8 24\ndirect\n0.706566 0.293434 0.750000 Li\n0.293434 0.706566 0.250000 Li\n0.203226 0.796774 0.750000 Er\n0.796774 0.203226 0.250000 Er\n0.003592 0.705794 0.193118 P\n0.586430 0.687020 0.883731 P\n0.294206 0.996408 0.306882 P\n0.413570 0.312980 0.116269 P\n0.996408 0.294206 0.806882 P\n0.687020 0.586430 0.383731 P\n0.312980 0.413570 0.616269 P\n0.705794 0.003592 0.693118 P\n0.151208 0.990219 0.275234 O\n0.563507 0.568322 0.072031 O\n0.822888 0.667691 0.348228 O\n0.436493 0.431678 0.927969 O\n0.176630 0.600864 0.684389 O\n0.756974 0.991904 0.521991 O\n0.431678 0.436493 0.427969 O\n0.332309 0.177112 0.151772 O\n0.991904 0.756974 0.021991 O\n0.472429 0.216472 0.734051 O\n0.527571 0.783528 0.265949 O\n0.990219 0.151208 0.775234 O\n0.667691 0.822888 0.848228 O\n0.783528 0.527571 0.765949 O\n0.243026 0.008096 0.478009 O\n0.568322 0.563507 0.572031 O\n0.216472 0.472429 0.234051 O\n0.177112 0.332309 0.651772 O\n0.823370 0.399136 0.315611 O\n0.848792 0.009781 0.724766 O\n0.008096 0.243026 0.978009 O\n0.009781 0.848792 0.224766 O\n0.600864 0.176630 0.184389 O\n0.399136 0.823370 0.815611 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Er",
"P",
"O"
],
"chemical_system": "Er-Li-O-P",
"density": 3.5878450459189675,
"density_atomic": 0.07935661815941818,
"volume": 453.6483639925306,
"volume_molar": 7.58870639862982,
"formula_full": "Li2 Er2 P8 O24",
"formula_reduced": "LiEr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -280.42395063,
"energy_per_atom": -7.789554184166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.93595063,
"band_gap": 5.9275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.455000Z",
"spacegroup": 15
},
{
"id": "mp-30752",
"created_at": "2022-09-04T14:42:27.827977Z",
"structure_string": "La4 Mg34\n1.0\n5.179725 -8.971547 0.000000\n5.179725 8.971547 0.000000\n0.000000 0.000000 10.175870\nLa Mg\n4 34\ndirect\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.162349 0.837651 0.521343 Mg\n0.162349 0.324697 0.521343 Mg\n0.675303 0.837651 0.521343 Mg\n0.324697 0.162349 0.021343 Mg\n0.333333 0.666667 0.100947 Mg\n0.666667 0.333333 0.600947 Mg\n0.666667 0.333333 0.899053 Mg\n0.333333 0.666667 0.399053 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.328403 0.964349 0.250000 Mg\n0.364054 0.328403 0.750000 Mg\n0.964349 0.635946 0.750000 Mg\n0.035651 0.364054 0.250000 Mg\n0.635946 0.671597 0.250000 Mg\n0.364054 0.035651 0.750000 Mg\n0.671597 0.635946 0.750000 Mg\n0.671597 0.035651 0.750000 Mg\n0.964349 0.328403 0.750000 Mg\n0.035651 0.671597 0.250000 Mg\n0.635946 0.964349 0.250000 Mg\n0.328403 0.364054 0.250000 Mg\n0.162349 0.324697 0.978657 Mg\n0.837651 0.162349 0.478657 Mg\n0.324697 0.162349 0.478657 Mg\n0.675303 0.837651 0.978657 Mg\n0.162349 0.837651 0.978657 Mg\n0.837651 0.675303 0.021343 Mg\n0.837651 0.162349 0.021343 Mg\n0.837651 0.675303 0.478657 Mg\n",
"nsites": 38,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 2.4264927800225964,
"density_atomic": 0.04017982225914711,
"volume": 945.7483349456364,
"volume_molar": 14.98797262257434,
"formula_full": "La4 Mg34",
"formula_reduced": "La2Mg17",
"formula_anonymous": "A2B17",
"energy": -76.48385135,
"energy_per_atom": -2.012732930263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.48385135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8754309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.015000Z",
"spacegroup": 194
},
{
"id": "mp-1201838",
"created_at": "2022-09-04T14:42:27.845795Z",
"structure_string": "Al8 H128 C48 O112\n1.0\n-15.595649 0.000000 0.000000\n0.000000 15.595649 0.000000\n7.797825 -7.797825 -11.533931\nAl H C O\n8 128 48 112\ndirect\n0.750000 0.581515 -0.000000 Al\n0.750000 0.081515 -0.000000 Al\n0.918485 0.250000 0.500000 Al\n0.081515 0.750000 0.500000 Al\n0.250000 0.418485 0.000000 Al\n0.250000 0.918485 -0.000000 Al\n0.418485 0.250000 0.500000 Al\n0.581515 0.750000 0.500000 Al\n0.693988 0.737260 0.987887 H\n0.793899 0.237260 0.987887 H\n0.750627 0.293899 0.487887 H\n0.237260 0.793899 0.487887 H\n0.306012 0.262740 0.012113 H\n0.206101 0.762740 0.012113 H\n0.249373 0.706101 0.512113 H\n0.762740 0.206101 0.512113 H\n0.193988 0.250627 0.987887 H\n0.293899 0.750627 0.987887 H\n0.250627 0.193988 0.487887 H\n0.737260 0.693988 0.487887 H\n0.806012 0.749373 0.012113 H\n0.706101 0.249373 0.012113 H\n0.749373 0.806012 0.512113 H\n0.262740 0.306012 0.512113 H\n0.578388 0.603732 0.984664 H\n0.906277 0.103732 0.984664 H\n0.880933 0.406277 0.484664 H\n0.103732 0.906277 0.484664 H\n0.421612 0.396268 0.015336 H\n0.093723 0.896268 0.015336 H\n0.119067 0.593723 0.515336 H\n0.896268 0.093723 0.515336 H\n0.078388 0.380933 0.984664 H\n0.406277 0.880933 0.984664 H\n0.380933 0.078388 0.484664 H\n0.603732 0.578388 0.484664 H\n0.921612 0.619067 0.015336 H\n0.593723 0.119067 0.015336 H\n0.619067 0.921612 0.515336 H\n0.396268 0.421612 0.515336 H\n0.552541 0.484275 0.886795 H\n0.834255 0.984275 0.886795 H\n0.902520 0.334255 0.386795 H\n0.984275 0.834255 0.386795 H\n0.447459 0.515725 0.113205 H\n0.165745 0.015725 0.113205 H\n0.097479 0.665745 0.613205 H\n0.015725 0.165745 0.613205 H\n0.052541 0.402521 0.886795 H\n0.334255 0.902520 0.886795 H\n0.402521 0.052541 0.386795 H\n0.484275 0.552541 0.386795 H\n0.947459 0.597480 0.113205 H\n0.665745 0.097479 0.113205 H\n0.597480 0.947459 0.613205 H\n0.515725 0.447459 0.613205 H\n0.766030 0.623406 0.185551 H\n0.919522 0.123406 0.185551 H\n0.062145 0.419522 0.685551 H\n0.123406 0.919522 0.685551 H\n0.233970 0.376594 0.814449 H\n0.080478 0.876594 0.814449 H\n0.937855 0.580478 0.314449 H\n0.876594 0.080478 0.314449 H\n0.266030 0.562145 0.185551 H\n0.419522 0.062145 0.185551 H\n0.562145 0.266030 0.685551 H\n0.623406 0.766030 0.685551 H\n0.733970 0.437855 0.814449 H\n0.580478 0.937855 0.814449 H\n0.437855 0.733970 0.314449 H\n0.376594 0.233970 0.314449 H\n0.815908 0.734084 0.208958 H\n0.893050 0.234084 0.208958 H\n0.974874 0.393050 0.708958 H\n0.234084 0.893050 0.708958 H\n0.184092 0.265916 0.791042 H\n0.106950 0.765916 0.791042 H\n0.025126 0.606950 0.291042 H\n0.765916 0.106950 0.291042 H\n0.315908 0.474874 0.208958 H\n0.393050 0.974874 0.208958 H\n0.474874 0.315908 0.708958 H\n0.734084 0.815908 0.708958 H\n0.684092 0.525126 0.791042 H\n0.606950 0.025126 0.791042 H\n0.525126 0.684092 0.291042 H\n0.265916 0.184092 0.291042 H\n0.800266 0.417942 0.999115 H\n0.698849 0.917942 0.999115 H\n0.081173 0.198849 0.499115 H\n0.917942 0.698849 0.499115 H\n0.199734 0.582058 0.000885 H\n0.301151 0.082058 0.000885 H\n0.918827 0.801151 0.500885 H\n0.082058 0.301151 0.500885 H\n0.300266 0.581173 0.999115 H\n0.198849 0.081173 0.999115 H\n0.581173 0.300266 0.499115 H\n0.417942 0.800266 0.499115 H\n0.699734 0.418827 0.000885 H\n0.801151 0.918827 0.000885 H\n0.418827 0.699734 0.500885 H\n0.582058 0.199734 0.500885 H\n0.534419 0.646374 0.139632 H\n0.105213 0.146374 0.139632 H\n0.993258 0.605213 0.639632 H\n0.146374 0.105213 0.639632 H\n0.465581 0.353626 0.860368 H\n0.894787 0.853626 0.860368 H\n0.006742 0.394787 0.360368 H\n0.853626 0.894787 0.360368 H\n0.034419 0.493258 0.139632 H\n0.605213 0.993258 0.139632 H\n0.493258 0.034419 0.639632 H\n0.646374 0.534419 0.639632 H\n0.965581 0.506742 0.860368 H\n0.394787 0.006742 0.860368 H\n0.506742 0.965581 0.360368 H\n0.353626 0.465581 0.360368 H\n0.610170 0.601180 0.207359 H\n0.097189 0.101180 0.207359 H\n0.106179 0.597189 0.707359 H\n0.101180 0.097189 0.707359 H\n0.389830 0.398820 0.792641 H\n0.902811 0.898820 0.792641 H\n0.893821 0.402811 0.292641 H\n0.898820 0.902811 0.292641 H\n0.110170 0.606179 0.207359 H\n0.597189 0.106179 0.207359 H\n0.606179 0.110170 0.707359 H\n0.601180 0.610170 0.707359 H\n0.889830 0.393821 0.792641 H\n0.402811 0.893821 0.792641 H\n0.393821 0.889830 0.292641 H\n0.398820 0.389830 0.292641 H\n0.188406 0.811594 0.250000 C\n0.561594 0.311594 0.250000 C\n0.938406 0.061594 0.750000 C\n0.311594 0.561594 0.750000 C\n0.811594 0.188406 0.750000 C\n0.438406 0.688406 0.750000 C\n0.061594 0.938406 0.250000 C\n0.688406 0.438406 0.250000 C\n0.211239 0.897559 0.356088 C\n0.644848 0.397559 0.356088 C\n0.958529 0.144848 0.856088 C\n0.397559 0.644848 0.856088 C\n0.788761 0.102441 0.643912 C\n0.355152 0.602441 0.643912 C\n0.041471 0.855152 0.143912 C\n0.602441 0.355152 0.143912 C\n0.711239 0.458529 0.356088 C\n0.144848 0.958529 0.356088 C\n0.458529 0.711239 0.856088 C\n0.897559 0.211239 0.856088 C\n0.288761 0.541471 0.643912 C\n0.855152 0.041471 0.643912 C\n0.541471 0.288761 0.143912 C\n0.102441 0.788761 0.143912 C\n0.308705 0.925191 0.468822 C\n0.660117 0.425191 0.468822 C\n0.043632 0.160117 0.968822 C\n0.425191 0.660117 0.968822 C\n0.691295 0.074809 0.531178 C\n0.339883 0.574809 0.531178 C\n0.956368 0.839883 0.031178 C\n0.574809 0.339883 0.031178 C\n0.808705 0.543632 0.468822 C\n0.160117 0.043632 0.468822 C\n0.543632 0.808705 0.968822 C\n0.925191 0.308705 0.968822 C\n0.191295 0.456368 0.531178 C\n0.839883 0.956368 0.531178 C\n0.456368 0.191295 0.031178 C\n0.074809 0.691295 0.031178 C\n0.256943 0.743057 0.250000 C\n0.493057 0.243057 0.250000 C\n0.006943 0.993057 0.750000 C\n0.243057 0.493057 0.750000 C\n0.743057 0.256943 0.750000 C\n0.506943 0.756943 0.750000 C\n0.993057 0.006943 0.250000 C\n0.756943 0.506943 0.250000 C\n0.372053 0.016074 0.536102 O\n0.664049 0.516074 0.536102 O\n0.020028 0.164049 0.036102 O\n0.516074 0.664049 0.036102 O\n0.627947 0.983926 0.463898 O\n0.335951 0.483926 0.463898 O\n0.979972 0.835951 0.963898 O\n0.483926 0.335951 0.963898 O\n0.872053 0.520028 0.536102 O\n0.164049 0.020028 0.536102 O\n0.520028 0.872053 0.036102 O\n0.016074 0.372053 0.036102 O\n0.127947 0.479972 0.463898 O\n0.835951 0.979972 0.463898 O\n0.479972 0.127947 0.963898 O\n0.983926 0.627947 0.963898 O\n0.323382 0.854967 0.488645 O\n0.665263 0.354967 0.488645 O\n0.133678 0.165263 0.988645 O\n0.354967 0.665263 0.988645 O\n0.676618 0.145033 0.511355 O\n0.334737 0.645033 0.511355 O\n0.866322 0.834737 0.011355 O\n0.645033 0.334737 0.011355 O\n0.823382 0.633678 0.488645 O\n0.165263 0.133678 0.488645 O\n0.633678 0.823382 0.988645 O\n0.854967 0.323382 0.988645 O\n0.176618 0.366322 0.511355 O\n0.834737 0.866322 0.511355 O\n0.366322 0.176618 0.011355 O\n0.145033 0.676618 0.011355 O\n0.347454 0.781150 0.281432 O\n0.433978 0.281150 0.281432 O\n0.000282 0.933978 0.781432 O\n0.281150 0.433978 0.781432 O\n0.652546 0.218850 0.718568 O\n0.566022 0.718850 0.718568 O\n0.999718 0.066022 0.218568 O\n0.718850 0.566022 0.218568 O\n0.847454 0.500282 0.281432 O\n0.933978 0.000282 0.281432 O\n0.500282 0.847454 0.781432 O\n0.781150 0.347454 0.781432 O\n0.152546 0.499718 0.718568 O\n0.066022 0.999718 0.718568 O\n0.499718 0.152546 0.218568 O\n0.218850 0.652546 0.218568 O\n0.750000 0.703716 -0.000000 O\n0.750000 0.203716 -0.000000 O\n0.796284 0.250000 0.500000 O\n0.203716 0.750000 0.500000 O\n0.250000 0.296284 0.000000 O\n0.250000 0.796284 -0.000000 O\n0.296284 0.250000 0.500000 O\n0.703716 0.750000 0.500000 O\n0.606695 0.554514 0.942148 O\n0.835454 0.054514 0.942148 O\n0.887634 0.335454 0.442148 O\n0.054514 0.835454 0.442148 O\n0.393305 0.445486 0.057852 O\n0.164546 0.945486 0.057852 O\n0.112366 0.664546 0.557852 O\n0.945486 0.164546 0.557852 O\n0.106695 0.387634 0.942148 O\n0.335454 0.887634 0.942148 O\n0.387634 0.106695 0.442148 O\n0.554514 0.606695 0.442148 O\n0.893305 0.612366 0.057852 O\n0.664546 0.112366 0.057852 O\n0.612366 0.893305 0.557852 O\n0.445486 0.393305 0.557852 O\n0.784710 0.656679 0.153208 O\n0.868498 0.156679 0.153208 O\n0.996529 0.368498 0.653208 O\n0.156679 0.868498 0.653208 O\n0.215290 0.343321 0.846792 O\n0.131502 0.843321 0.846792 O\n0.003471 0.631502 0.346792 O\n0.843321 0.131502 0.346792 O\n0.284710 0.496529 0.153208 O\n0.368498 0.996529 0.153208 O\n0.496529 0.284710 0.653208 O\n0.656679 0.784710 0.653208 O\n0.715290 0.503471 0.846792 O\n0.631502 0.003471 0.846792 O\n0.503471 0.715290 0.346792 O\n0.343321 0.215290 0.346792 O\n0.750000 0.457661 -0.000000 O\n0.750000 0.957661 -0.000000 O\n0.042339 0.250000 0.500000 O\n0.957661 0.750000 0.500000 O\n0.250000 0.542339 0.000000 O\n0.250000 0.042339 0.000000 O\n0.542339 0.250000 0.500000 O\n0.457661 0.750000 0.500000 O\n0.545235 0.620519 0.189672 O\n0.144437 0.120519 0.189672 O\n0.069153 0.644437 0.689672 O\n0.120519 0.144437 0.689672 O\n0.454765 0.379481 0.810328 O\n0.855563 0.879481 0.810328 O\n0.930847 0.355563 0.310328 O\n0.879481 0.855563 0.310328 O\n0.045235 0.569153 0.189672 O\n0.644437 0.069153 0.189672 O\n0.569153 0.045235 0.689672 O\n0.620519 0.545235 0.689672 O\n0.954765 0.430847 0.810328 O\n0.355563 0.930847 0.810328 O\n0.430847 0.954765 0.310328 O\n0.379481 0.454765 0.310328 O\n",
"nsites": 296,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-O",
"density": 1.6060721979901942,
"density_atomic": 0.10551336108484624,
"volume": 2805.331921537199,
"volume_molar": 5.707467469600773,
"formula_full": "Al8 H128 C48 O112",
"formula_reduced": "AlH16(C3O7)2",
"formula_anonymous": "AB6C14D16",
"energy": -1858.79841181,
"energy_per_atom": -6.279724364222973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1781.8544118100003,
"band_gap": 3.3858,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.877000Z",
"spacegroup": 142
},
{
"id": "mp-1096601",
"created_at": "2022-09-04T14:42:27.847369Z",
"structure_string": "Li1 P1 Ru2\n1.0\n-4.889685 5.187066 7.219793\n4.889685 -5.187066 7.219793\n4.889685 5.187066 -7.219793\nLi P Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 P\n0.000000 0.291254 0.291254 Ru\n0.000000 0.708746 0.708746 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"P",
"Ru"
],
"chemical_system": "Li-P-Ru",
"density": 0.5442169067178017,
"density_atomic": 0.005461005297381226,
"volume": 732.4658706920065,
"volume_molar": 110.27531438008054,
"formula_full": "Li1 P1 Ru2",
"formula_reduced": "LiPRu2",
"formula_anonymous": "ABC2",
"energy": -15.9431659,
"energy_per_atom": -3.985791475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.9431659,
"band_gap": 0.4037000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1308133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.812000Z",
"spacegroup": 71
}
]
}