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=-density_atomic&page=1731",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=1729",
"results": [
{
"id": "mp-1225019",
"created_at": "2022-09-04T14:43:38.289999Z",
"structure_string": "Fe5 Ni1 O8\n1.0\n5.226840 -3.015382 0.000000\n5.226840 3.015382 0.000000\n3.487256 0.000000 4.924575\nFe Ni O\n5 1 8\ndirect\n0.124206 0.124206 0.124206 Fe\n0.875794 0.875793 0.875793 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Ni\n0.256008 0.256008 0.256008 O\n0.730471 0.255096 0.255096 O\n0.255096 0.255096 0.730471 O\n0.255096 0.730471 0.255096 O\n0.743992 0.743992 0.743992 O\n0.269529 0.744904 0.744904 O\n0.744904 0.744904 0.269529 O\n0.744904 0.269529 0.744904 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 4.9839558832804345,
"density_atomic": 0.09018778896680413,
"volume": 155.23165785950303,
"volume_molar": 6.677334957414912,
"formula_full": "Fe5 Ni1 O8",
"formula_reduced": "Fe5NiO8",
"formula_anonymous": "AB5C8",
"energy": -109.11327935,
"energy_per_atom": -7.793805667857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.79627935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.923000Z",
"spacegroup": 166
},
{
"id": "mp-1212546",
"created_at": "2022-09-04T14:41:21.517421Z",
"structure_string": "H18 C6 N12 Cl2 O10\n1.0\n5.979179 0.353864 -0.377101\n-2.581313 7.165693 -1.619756\n0.181961 0.207949 12.103294\nH C N Cl O\n18 6 12 2 10\ndirect\n0.151020 0.087408 0.358639 H\n0.848980 0.912592 0.641361 H\n0.618077 0.757077 0.127726 H\n0.381923 0.242923 0.872274 H\n0.996259 0.294522 0.287385 H\n0.003741 0.705478 0.712615 H\n0.093416 0.458179 0.917018 H\n0.906584 0.541821 0.082982 H\n0.744975 0.293659 0.429063 H\n0.255025 0.706341 0.570937 H\n0.158322 0.509611 0.785650 H\n0.841678 0.490389 0.214350 H\n0.492747 0.084766 0.925942 H\n0.507253 0.915234 0.074058 H\n0.162221 0.505500 0.585329 H\n0.837779 0.494500 0.414671 H\n0.653096 0.010662 0.712267 H\n0.346904 0.989338 0.287733 H\n0.208714 0.143695 0.201852 C\n0.791286 0.856305 0.798148 C\n0.057437 0.355719 0.130011 C\n0.942563 0.644281 0.869989 C\n0.290581 0.207756 0.029334 C\n0.709419 0.792244 0.970666 C\n0.163149 0.329472 0.036072 N\n0.836851 0.670528 0.963928 N\n0.222996 0.056635 0.285567 N\n0.777004 0.943365 0.714433 N\n0.317049 0.111862 0.109497 N\n0.682951 0.888138 0.890503 N\n0.076971 0.263545 0.213707 N\n0.923029 0.736455 0.786293 N\n0.601799 0.822037 0.063524 N\n0.398201 0.177963 0.936476 N\n0.070337 0.527242 0.854756 N\n0.929663 0.472758 0.145244 N\n0.397379 0.237097 0.634243 Cl\n0.602621 0.762903 0.365757 Cl\n0.215997 0.247728 0.552780 O\n0.784003 0.752272 0.447220 O\n0.599115 0.634517 0.258122 O\n0.400885 0.365483 0.741878 O\n0.376337 0.715490 0.408185 O\n0.623663 0.284510 0.591815 O\n0.157796 0.630631 0.615440 O\n0.842204 0.369369 0.384560 O\n0.347395 0.052460 0.655590 O\n0.652605 0.947540 0.344410 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.5262638475715393,
"density_atomic": 0.0901875082682535,
"volume": 532.2244834309971,
"volume_molar": 6.677355739874483,
"formula_full": "H18 C6 N12 Cl2 O10",
"formula_reduced": "H9C3N6ClO5",
"formula_anonymous": "AB3C5D6E9",
"energy": -296.36591053,
"energy_per_atom": -6.1742898027083335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.16391053,
"band_gap": 4.4935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.464000Z",
"spacegroup": 2
},
{
"id": "mp-677029",
"created_at": "2022-09-04T14:40:53.638971Z",
"structure_string": "Ca4 Mg2 Al4 Si6 O24\n1.0\n6.593893 0.000000 0.000000\n0.685652 6.580281 0.000000\n2.288832 1.923208 10.221824\nCa Mg Al Si O\n4 2 4 6 24\ndirect\n0.696872 0.300274 0.871435 Ca\n0.303128 0.699726 0.128565 Ca\n0.690579 0.309259 0.376830 Ca\n0.309421 0.690741 0.623170 Ca\n0.095481 0.905942 0.874512 Mg\n0.904519 0.094058 0.125488 Mg\n0.186849 0.387454 0.390887 Al\n0.090537 0.912193 0.378731 Al\n0.909463 0.087807 0.621269 Al\n0.813151 0.612546 0.609113 Al\n0.192089 0.376279 0.886418 Si\n0.620468 0.803353 0.861383 Si\n0.379532 0.196647 0.138617 Si\n0.807911 0.623721 0.113582 Si\n0.615233 0.810455 0.362916 Si\n0.384767 0.189545 0.637084 Si\n0.376157 0.319159 0.758196 O\n0.112410 0.610946 0.835054 O\n0.023237 0.201691 0.930599 O\n0.804695 0.968800 0.806510 O\n0.389135 0.894265 0.913375 O\n0.326300 0.367051 0.004351 O\n0.673700 0.632949 0.995649 O\n0.610865 0.105735 0.086625 O\n0.195305 0.031200 0.193490 O\n0.976763 0.798309 0.069401 O\n0.887590 0.389054 0.164946 O\n0.375115 0.343896 0.246807 O\n0.623843 0.680841 0.241804 O\n0.108593 0.646669 0.344639 O\n0.020520 0.179624 0.436640 O\n0.799573 0.973148 0.323490 O\n0.376206 0.899307 0.406518 O\n0.342102 0.369629 0.511440 O\n0.657898 0.630371 0.488560 O\n0.623794 0.100693 0.593482 O\n0.200427 0.026852 0.676510 O\n0.979480 0.820376 0.563360 O\n0.891407 0.353331 0.655361 O\n0.624885 0.656104 0.753193 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-O-Si",
"density": 3.254823179663195,
"density_atomic": 0.0901872733493751,
"volume": 443.52155813653013,
"volume_molar": 6.677373132981769,
"formula_full": "Ca4 Mg2 Al4 Si6 O24",
"formula_reduced": "Ca2MgAl2(SiO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -313.13547426,
"energy_per_atom": -7.828386856500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.64747426,
"band_gap": 4.887700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.733000Z",
"spacegroup": 2
},
{
"id": "mp-849239",
"created_at": "2022-09-04T14:41:27.210366Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.290673 0.000000 0.000000\n0.284903 6.183840 0.000000\n2.262137 1.020392 11.522988\nLi Mn B O\n4 6 6 18\ndirect\n0.839467 0.140560 0.457966 Li\n0.186585 0.459677 0.802378 Li\n0.155555 0.855385 0.540083 Li\n0.522453 0.788331 0.132074 Li\n0.023729 0.028133 0.788540 Mn\n0.649286 0.624684 0.878771 Mn\n0.302704 0.303130 0.550541 Mn\n0.691543 0.689887 0.446596 Mn\n0.349677 0.364033 0.120115 Mn\n0.980855 0.963828 0.210820 Mn\n0.744981 0.408077 0.663854 B\n0.076576 0.740968 0.998147 B\n0.407878 0.072007 0.329755 B\n0.589280 0.908686 0.669133 B\n0.920339 0.264665 0.004471 B\n0.255539 0.613371 0.335124 B\n0.683745 0.366994 0.990371 O\n0.101001 0.208906 0.914044 O\n0.990813 0.356678 0.686230 O\n0.551045 0.481155 0.748212 O\n0.692133 0.380675 0.553586 O\n0.012159 0.708359 0.890686 O\n0.660966 0.028245 0.343131 O\n0.654809 0.900301 0.780225 O\n0.216570 0.123616 0.420677 O\n0.781817 0.874824 0.574798 O\n0.346751 0.045303 0.220486 O\n0.340010 0.968220 0.654158 O\n0.972064 0.240763 0.118671 O\n0.303053 0.616679 0.448253 O\n0.433351 0.539615 0.248409 O\n0.014315 0.701316 0.315967 O\n0.887707 0.815000 0.083716 O\n0.326714 0.688440 0.013495 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1284161491838236,
"density_atomic": 0.09018714590191979,
"volume": 376.99385716203545,
"volume_molar": 6.677382569073857,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.22312120000004,
"energy_per_atom": -8.094797682352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.8491212,
"band_gap": 0.6359999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9980472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.456000Z",
"spacegroup": 1
},
{
"id": "mp-23680",
"created_at": "2022-09-04T14:42:10.996159Z",
"structure_string": "H4 C8 O8\n1.0\n5.769172 0.000000 0.000000\n0.000000 6.193144 0.000000\n0.000000 0.011930 6.206716\nH C O\n4 8 8\ndirect\n0.750000 0.216199 0.732418 H\n0.750000 0.761573 0.222188 H\n0.250000 0.783801 0.267582 H\n0.250000 0.238427 0.777812 H\n0.750000 0.895816 0.694072 C\n0.250000 0.315703 0.411046 C\n0.250000 0.419300 0.193141 C\n0.750000 0.580700 0.806859 C\n0.250000 0.104184 0.305928 C\n0.750000 0.796992 0.903079 C\n0.250000 0.203008 0.096921 C\n0.750000 0.684297 0.588954 C\n0.250000 0.385224 0.599664 O\n0.750000 0.614776 0.400336 O\n0.250000 0.607075 0.119713 O\n0.750000 0.392925 0.880287 O\n0.750000 0.088812 0.615935 O\n0.750000 0.877863 0.094380 O\n0.250000 0.122137 0.905620 O\n0.250000 0.911188 0.384065 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.7080939594117468,
"density_atomic": 0.09018689947136642,
"volume": 221.7616983977793,
"volume_molar": 6.677400814640467,
"formula_full": "H4 C8 O8",
"formula_reduced": "H(CO)2",
"formula_anonymous": "AB2C2",
"energy": -144.89856907,
"energy_per_atom": -7.2449284535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.40256907,
"band_gap": 2.8934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.074000Z",
"spacegroup": 11
},
{
"id": "mp-1235399",
"created_at": "2022-09-04T14:45:37.369425Z",
"structure_string": "Li1 Ti3 O4\n1.0\n4.723097 -1.696448 -2.267547\n0.154783 6.320872 -0.099493\n-3.295884 -3.129152 4.544759\nLi Ti O\n1 3 4\ndirect\n0.211248 0.000088 0.853737 Li\n0.071410 0.500185 0.535719 Ti\n0.950672 0.999553 0.020608 Ti\n0.947778 0.999615 0.426911 Ti\n0.496239 0.999907 0.206431 O\n0.539742 0.499509 0.769164 O\n0.500362 0.000207 0.791069 O\n0.518819 0.500102 0.259805 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 4.016133722293751,
"density_atomic": 0.09018651137596524,
"volume": 88.7050610778144,
"volume_molar": 6.677429549187446,
"formula_full": "Li1 Ti3 O4",
"formula_reduced": "LiTi3O4",
"formula_anonymous": "AB3C4",
"energy": -64.29183369,
"energy_per_atom": -8.03647921125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.54383369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.295000Z",
"spacegroup": 38
},
{
"id": "mp-753596",
"created_at": "2022-09-04T14:39:27.596390Z",
"structure_string": "V2 Cr2 P4 H4 O20\n1.0\n4.390193 -1.966373 4.730338\n-1.925617 7.131349 -0.020467\n-5.938315 -2.086369 4.938805\nV Cr P H O\n2 2 4 4 20\ndirect\n0.500071 0.499695 0.500086 V\n0.999922 0.500276 0.000017 V\n0.999919 0.000221 0.000081 Cr\n0.500069 0.999730 0.499866 Cr\n0.508198 0.218942 0.169586 P\n0.008265 0.218962 0.669716 P\n0.491752 0.781014 0.830316 P\n0.991748 0.781089 0.330390 P\n0.178160 0.336180 0.162654 H\n0.678417 0.335410 0.662409 H\n0.821909 0.664715 0.837609 H\n0.321793 0.663732 0.337401 H\n0.449829 0.713688 0.414992 O\n0.949730 0.714931 0.915453 O\n0.550587 0.285263 0.584600 O\n0.050234 0.286243 0.084980 O\n0.435085 0.364271 0.282318 O\n0.935121 0.364452 0.782290 O\n0.564858 0.635547 0.717744 O\n0.064829 0.635671 0.217642 O\n0.301703 0.638314 0.947704 O\n0.801683 0.638280 0.447682 O\n0.698012 0.361830 0.052177 O\n0.198298 0.361590 0.552342 O\n0.311457 0.077203 0.061920 O\n0.811569 0.077083 0.561964 O\n0.688351 0.922850 0.938040 O\n0.188467 0.922779 0.438081 O\n0.601952 0.115020 0.278352 O\n0.101959 0.115160 0.778648 O\n0.398068 0.884865 0.721356 O\n0.897983 0.884994 0.221583 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-O-P-V",
"density": 3.059680768186127,
"density_atomic": 0.09018591558798791,
"volume": 354.82258833176564,
"volume_molar": 6.6774736617544574,
"formula_full": "V2 Cr2 P4 H4 O20",
"formula_reduced": "VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -244.04207973,
"energy_per_atom": -7.6263149915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.90407973,
"band_gap": 0.696,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0016764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.234000Z",
"spacegroup": 2
},
{
"id": "mp-755356",
"created_at": "2022-09-04T14:45:26.972297Z",
"structure_string": "Li2 Fe1 F4\n1.0\n2.987778 -4.353807 0.000000\n2.987778 4.353807 0.000000\n0.000000 0.000000 2.983443\nLi Fe F\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.242176 0.242176 0.500000 F\n0.764974 0.235026 0.000000 F\n0.235026 0.764974 0.000000 F\n0.757824 0.757824 0.500000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.1174884093970183,
"density_atomic": 0.09018468674653872,
"volume": 77.6184987998382,
"volume_molar": 6.677564647893098,
"formula_full": "Li2 Fe1 F4",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -39.68828367,
"energy_per_atom": -5.66975481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.58428367,
"band_gap": 3.5017,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.068000Z",
"spacegroup": 65
},
{
"id": "mp-756105",
"created_at": "2022-09-04T14:42:57.323636Z",
"structure_string": "Li2 Ti1 V3 O8\n1.0\n2.023651 6.115282 0.000000\n-2.023651 6.115282 0.000000\n0.000000 1.998481 6.272122\nLi Ti V O\n2 1 3 8\ndirect\n0.940946 0.940946 0.356419 Li\n0.056899 0.056899 0.651564 Li\n0.295772 0.295772 0.282006 Ti\n0.610284 0.610284 0.304345 V\n0.388640 0.388640 0.699801 V\n0.708322 0.708322 0.717135 V\n0.874411 0.874411 0.676440 O\n0.773838 0.773838 0.345104 O\n0.650140 0.650140 0.988871 O\n0.562174 0.562174 0.628311 O\n0.434933 0.434933 0.360469 O\n0.352848 0.352848 0.006660 O\n0.228269 0.228269 0.662551 O\n0.122526 0.122526 0.320325 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.664377259090107,
"density_atomic": 0.0901844036640052,
"volume": 155.23748487775103,
"volume_molar": 6.677585608301344,
"formula_full": "Li2 Ti1 V3 O8",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -115.80047951,
"energy_per_atom": -8.271462822142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.20447951,
"band_gap": 0.2208999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.000337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.410000Z",
"spacegroup": 8
},
{
"id": "mp-766128",
"created_at": "2022-09-04T14:45:54.266849Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.697998 0.000000 0.000000\n-3.132530 -6.230483 0.000000\n-0.142883 0.048930 -7.971232\nLi Mn P O\n2 4 4 20\ndirect\n0.220637 0.272426 0.070522 Li\n0.703217 0.200101 0.569218 Li\n0.245569 0.995814 0.752606 Mn\n0.248923 0.498239 0.746790 Mn\n0.755344 0.503542 0.249331 Mn\n0.751451 0.000469 0.249061 Mn\n0.240540 0.754152 0.084254 P\n0.261875 0.244140 0.418851 P\n0.740483 0.754653 0.583909 P\n0.759904 0.246279 0.918116 P\n0.146670 0.877320 0.970750 O\n0.073054 0.638653 0.224114 O\n0.230113 0.741713 0.670075 O\n0.283934 0.585915 0.984284 O\n0.191451 0.390682 0.520228 O\n0.060741 0.084585 0.310971 O\n0.452923 0.922784 0.173682 O\n0.265279 0.255083 0.829911 O\n0.654188 0.887506 0.472247 O\n0.429983 0.369521 0.279118 O\n0.566098 0.632286 0.717714 O\n0.363144 0.128826 0.532753 O\n0.733668 0.744753 0.169553 O\n0.555186 0.080172 0.816744 O\n0.947319 0.920268 0.681121 O\n0.794576 0.596958 0.481485 O\n0.699578 0.399724 0.019278 O\n0.767849 0.257314 0.329104 O\n0.922959 0.361277 0.773062 O\n0.867245 0.135447 0.032049 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3820284938593876,
"density_atomic": 0.0901839133073253,
"volume": 332.65356203569416,
"volume_molar": 6.677621916314474,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -226.69098404,
"energy_per_atom": -7.556366134666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.27898404,
"band_gap": 0.0504,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.207000Z",
"spacegroup": 1
},
{
"id": "mp-1204631",
"created_at": "2022-09-04T14:41:20.093599Z",
"structure_string": "Ba2 P12 H32 N8 O36\n1.0\n5.616395 -9.727881 0.000000\n5.616395 9.727881 0.000000\n0.000000 0.000000 9.132881\nBa P H N O\n2 12 32 8 36\ndirect\n0.333333 0.666667 0.244866 Ba\n0.666667 0.333333 0.744866 Ba\n0.992506 0.447849 0.016055 P\n0.455342 0.007494 0.016055 P\n0.552151 0.544658 0.016055 P\n0.447849 0.992506 0.516055 P\n0.007494 0.455342 0.516055 P\n0.544658 0.552151 0.516055 P\n0.017330 0.294446 0.262566 P\n0.277116 0.982670 0.262566 P\n0.705554 0.722884 0.262566 P\n0.294446 0.017330 0.762566 P\n0.982670 0.277116 0.762566 P\n0.722884 0.705554 0.762566 P\n0.333333 0.666667 0.877011 H\n0.666667 0.333333 0.377011 H\n0.239888 0.588656 0.726480 H\n0.348768 0.760112 0.726480 H\n0.411344 0.651232 0.726480 H\n0.588656 0.239888 0.226480 H\n0.760112 0.348768 0.226480 H\n0.651232 0.411344 0.226480 H\n0.844514 0.052671 0.068299 H\n0.208156 0.155486 0.068299 H\n0.947329 0.791844 0.068299 H\n0.052671 0.844514 0.568299 H\n0.155486 0.208156 0.568299 H\n0.791844 0.947329 0.568299 H\n0.744942 0.072747 0.941526 H\n0.327805 0.255058 0.941526 H\n0.927253 0.672195 0.941526 H\n0.072747 0.744942 0.441526 H\n0.255058 0.327805 0.441526 H\n0.672195 0.927253 0.441526 H\n0.683611 0.925555 0.036170 H\n0.241944 0.316389 0.036170 H\n0.074445 0.758056 0.036170 H\n0.925555 0.683611 0.536170 H\n0.316389 0.241944 0.536170 H\n0.758056 0.074445 0.536170 H\n0.801021 0.962642 0.902281 H\n0.161621 0.198979 0.902281 H\n0.037358 0.838379 0.902281 H\n0.962642 0.801021 0.402281 H\n0.198979 0.161621 0.402281 H\n0.838379 0.037358 0.402281 H\n0.333333 0.666667 0.763938 N\n0.666667 0.333333 0.263938 N\n0.770250 0.003713 0.986868 N\n0.233463 0.229750 0.986868 N\n0.996287 0.766537 0.986868 N\n0.003713 0.770250 0.486868 N\n0.229750 0.233463 0.486868 N\n0.766537 0.996287 0.486868 N\n0.870602 0.454194 0.959468 O\n0.583593 0.129398 0.959468 O\n0.545806 0.416407 0.959468 O\n0.454194 0.870602 0.459468 O\n0.129398 0.583593 0.459468 O\n0.416407 0.545806 0.459468 O\n0.128627 0.576918 0.028182 O\n0.448290 0.871373 0.028182 O\n0.423082 0.551710 0.028182 O\n0.576918 0.128627 0.528182 O\n0.871373 0.448290 0.528182 O\n0.551710 0.423082 0.528182 O\n0.943695 0.368855 0.174851 O\n0.425160 0.056305 0.174851 O\n0.631145 0.574840 0.174851 O\n0.368855 0.943695 0.674851 O\n0.056305 0.425160 0.674851 O\n0.574840 0.631145 0.674851 O\n0.935581 0.141852 0.237779 O\n0.206271 0.064419 0.237779 O\n0.858148 0.793729 0.237779 O\n0.141852 0.935581 0.737779 O\n0.064419 0.206271 0.737779 O\n0.793729 0.858148 0.737779 O\n0.169113 0.372457 0.234586 O\n0.203343 0.830887 0.234586 O\n0.627543 0.796657 0.234586 O\n0.372457 0.169113 0.734586 O\n0.830887 0.203343 0.734586 O\n0.796657 0.627543 0.734586 O\n0.984635 0.317530 0.429784 O\n0.332895 0.015365 0.429784 O\n0.682470 0.667105 0.429784 O\n0.317530 0.984635 0.929784 O\n0.015365 0.332895 0.929784 O\n0.667105 0.682470 0.929784 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Ba",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-O-P",
"density": 2.2739705813679048,
"density_atomic": 0.09018386036204225,
"volume": 997.9612719914168,
"volume_molar": 6.677625836623286,
"formula_full": "Ba2 P12 H32 N8 O36",
"formula_reduced": "BaP6H16(N2O9)2",
"formula_anonymous": "AB4C6D16E18",
"energy": -584.29304903,
"energy_per_atom": -6.492144989222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.67304903,
"band_gap": 5.1044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.387000Z",
"spacegroup": 159
},
{
"id": "mp-626222",
"created_at": "2022-09-04T14:45:19.581284Z",
"structure_string": "H20 Cl4 O24\n1.0\n6.047742 0.000000 0.000000\n0.000000 8.072040 0.000000\n0.000000 0.000000 10.902932\nH Cl O\n20 4 24\ndirect\n0.518259 0.230724 0.026924 H\n0.500000 0.000000 0.000000 H\n0.366348 0.166800 0.915882 H\n0.018259 0.269276 0.473076 H\n0.866348 0.333200 0.584118 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.481741 0.769276 0.526924 H\n0.633652 0.833200 0.415882 H\n0.000000 0.500000 0.000000 H\n0.981741 0.730724 0.973076 H\n0.133652 0.666800 0.084118 H\n0.633652 0.833200 0.084118 H\n0.481741 0.769276 0.973076 H\n0.981741 0.730724 0.526924 H\n0.133652 0.666800 0.415882 H\n0.518259 0.230724 0.473076 H\n0.366348 0.166800 0.584118 H\n0.866348 0.333200 0.915882 H\n0.018259 0.269276 0.026924 H\n0.560542 0.506211 0.250000 Cl\n0.060542 0.993789 0.250000 Cl\n0.439458 0.493789 0.750000 Cl\n0.939458 0.006211 0.750000 Cl\n0.597229 0.328841 0.250000 O\n0.097229 0.171159 0.250000 O\n0.402771 0.671159 0.750000 O\n0.902771 0.828841 0.750000 O\n0.770717 0.596180 0.250000 O\n0.270717 0.903820 0.250000 O\n0.229283 0.403820 0.750000 O\n0.729283 0.096180 0.750000 O\n0.435013 0.553503 0.139513 O\n0.935013 0.946497 0.360487 O\n0.564987 0.446497 0.639513 O\n0.064987 0.053503 0.860487 O\n0.564987 0.446497 0.860487 O\n0.064987 0.053503 0.639513 O\n0.435013 0.553503 0.360487 O\n0.935013 0.946497 0.139513 O\n0.419767 0.141418 0.999125 O\n0.919767 0.358582 0.500875 O\n0.580233 0.858582 0.499125 O\n0.080233 0.641418 0.000875 O\n0.580233 0.858582 0.000875 O\n0.080233 0.641418 0.499125 O\n0.419767 0.141418 0.500875 O\n0.919767 0.358582 0.999125 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 1.7032845003696369,
"density_atomic": 0.09018231362736193,
"volume": 532.2551403852704,
"volume_molar": 6.677740365903456,
"formula_full": "H20 Cl4 O24",
"formula_reduced": "H5ClO6",
"formula_anonymous": "AB5C6",
"energy": -236.62601746,
"energy_per_atom": -4.929708697083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.13801746,
"band_gap": 4.5673,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.711000Z",
"spacegroup": 62
}
]
}