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=-chemical_system&page=11490",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=11488",
"results": [
{
"id": "mp-800838",
"created_at": "2022-09-04T14:48:10.020875Z",
"structure_string": "Mn2 Al2 P4 H30 O30\n1.0\n9.711474 0.000000 0.000000\n-1.600761 10.066206 0.000000\n-1.160236 -2.558561 6.423224\nMn Al P H O\n2 2 4 30 30\ndirect\n0.949689 0.676967 0.301648 Mn\n0.050311 0.323033 0.698352 Mn\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.646864 0.258152 0.297509 P\n0.253604 0.096097 0.298182 P\n0.746396 0.903903 0.701818 P\n0.353136 0.741848 0.702491 P\n0.945642 0.666820 0.012597 H\n0.780661 0.537775 0.003031 H\n0.995073 0.175038 0.149182 H\n0.468411 0.685757 0.069234 H\n0.857729 0.227118 0.144837 H\n0.448812 0.482881 0.130520 H\n0.460955 0.087385 0.122977 H\n0.196082 0.020318 0.057207 H\n0.690935 0.721361 0.260454 H\n0.219056 0.710964 0.307982 H\n0.442026 0.681182 0.317296 H\n0.753719 0.791260 0.420163 H\n0.918847 0.264981 0.405653 H\n0.162130 0.514421 0.372001 H\n0.971150 0.851898 0.599098 H\n0.028850 0.148102 0.400902 H\n0.837870 0.485579 0.627999 H\n0.081153 0.735019 0.594347 H\n0.246281 0.208740 0.579837 H\n0.557974 0.318818 0.682704 H\n0.780944 0.289036 0.692018 H\n0.309065 0.278639 0.739546 H\n0.803918 0.979682 0.942793 H\n0.539045 0.912615 0.877023 H\n0.551188 0.517119 0.869480 H\n0.142271 0.772882 0.855163 H\n0.531589 0.314243 0.930766 H\n0.004927 0.824962 0.850818 H\n0.219339 0.462225 0.996969 H\n0.054358 0.333180 0.987403 H\n0.877021 0.602048 0.067467 O\n0.910030 0.167572 0.082274 O\n0.402300 0.577184 0.103256 O\n0.565369 0.135461 0.132863 O\n0.272372 0.125928 0.139969 O\n0.781844 0.802541 0.328383 O\n0.804136 0.356895 0.288282 O\n0.093206 0.985852 0.289750 O\n0.342178 0.965317 0.340739 O\n0.134198 0.582037 0.298112 O\n0.576363 0.415488 0.338383 O\n0.480130 0.720707 0.420874 O\n0.633308 0.101618 0.391284 O\n0.006695 0.257543 0.460781 O\n0.309804 0.314013 0.397484 O\n0.690196 0.685987 0.602516 O\n0.993305 0.742457 0.539219 O\n0.366692 0.898382 0.608716 O\n0.519870 0.279293 0.579126 O\n0.423637 0.584512 0.661617 O\n0.865802 0.417963 0.701888 O\n0.657822 0.034683 0.659261 O\n0.906794 0.014148 0.710250 O\n0.195864 0.643105 0.711718 O\n0.218156 0.197459 0.671617 O\n0.727628 0.874072 0.860031 O\n0.434631 0.864539 0.867137 O\n0.597700 0.422816 0.896744 O\n0.089970 0.832428 0.917726 O\n0.122979 0.397952 0.932533 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.110197704925749,
"density_atomic": 0.10829412073564156,
"volume": 627.9195909997353,
"volume_molar": 5.5609120043559335,
"formula_full": "Mn2 Al2 P4 H30 O30",
"formula_reduced": "MnAlP2(HO)15",
"formula_anonymous": "ABC2D15E15",
"energy": -325.37767614,
"energy_per_atom": -4.784965825588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.43167614,
"band_gap": 0.0051000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0004558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.995000Z",
"spacegroup": 2
},
{
"id": "mp-504975",
"created_at": "2022-09-04T14:40:19.970472Z",
"structure_string": "Mn1 Al2 P2 H18 O18\n1.0\n5.254029 0.000000 0.000000\n-2.398400 6.585892 0.000000\n-2.084356 -1.803364 10.096357\nMn Al P H O\n1 2 2 18 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.990859 0.086795 0.336361 P\n0.009141 0.913205 0.663639 P\n0.167860 0.673470 0.511795 H\n0.832140 0.326530 0.488205 H\n0.377828 0.288924 0.667536 H\n0.622172 0.711076 0.332464 H\n0.299725 0.479396 0.718236 H\n0.700275 0.520604 0.281764 H\n0.663398 0.588112 0.902191 H\n0.336602 0.411888 0.097809 H\n0.806218 0.596514 0.051828 H\n0.193782 0.403486 0.948172 H\n0.695680 0.054977 0.788435 H\n0.304320 0.945023 0.211565 H\n0.462221 0.006001 0.867760 H\n0.537779 0.993999 0.132240 H\n0.910460 0.347898 0.181593 H\n0.089540 0.652102 0.818407 H\n0.102022 0.579152 0.242209 H\n0.897978 0.420848 0.757791 H\n0.194134 0.968301 0.350923 O\n0.805866 0.031699 0.649077 O\n0.128102 0.304111 0.424254 O\n0.871898 0.695889 0.575746 O\n0.904669 0.105638 0.188360 O\n0.095331 0.894362 0.811640 O\n0.278855 0.037930 0.621662 O\n0.721145 0.962070 0.378338 O\n0.357164 0.710625 0.497187 O\n0.642836 0.289375 0.502813 O\n0.442626 0.444740 0.679332 O\n0.557374 0.555260 0.320668 O\n0.736607 0.676464 0.989129 O\n0.263393 0.323536 0.010871 O\n0.667832 0.069114 0.880043 O\n0.332168 0.930886 0.119957 O\n0.914672 0.493248 0.188737 O\n0.085328 0.506752 0.811263 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.2671392495881624,
"density_atomic": 0.11735783471484855,
"volume": 349.3588655552498,
"volume_molar": 5.131434790555195,
"formula_full": "Mn1 Al2 P2 H18 O18",
"formula_reduced": "MnAl2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -253.07094607,
"energy_per_atom": -6.172462099268293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.03694607,
"band_gap": 3.9537,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0004225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.901000Z",
"spacegroup": 2
},
{
"id": "mp-759189",
"created_at": "2022-09-04T14:47:13.783986Z",
"structure_string": "Mn2 Al4 P4 H36 O36\n1.0\n7.073456 0.000000 0.000000\n-3.507780 9.636581 0.000000\n-0.027534 -3.478597 10.020629\nMn Al P H O\n2 4 4 36 36\ndirect\n0.630262 0.269528 0.510457 Mn\n0.369738 0.730472 0.489543 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.259118 0.748356 0.996265 Al\n0.740882 0.251644 0.003735 Al\n0.433269 0.092245 0.181456 P\n0.865420 0.461093 0.827702 P\n0.134580 0.538907 0.172298 P\n0.566731 0.907755 0.818544 P\n0.295396 0.035791 0.855146 H\n0.104189 0.056315 0.784060 H\n0.365088 0.049637 0.608528 H\n0.812982 0.010158 0.664907 H\n0.557701 0.149237 0.716296 H\n0.347805 0.348299 0.744252 H\n0.926559 0.178452 0.742021 H\n0.222902 0.445493 0.828683 H\n0.899161 0.126575 0.532983 H\n0.172392 0.230903 0.260080 H\n0.292179 0.329901 0.475895 H\n0.080317 0.258722 0.022044 H\n0.146383 0.385099 0.329920 H\n0.938296 0.183345 0.404997 H\n0.088117 0.530247 0.614029 H\n0.402006 0.466660 0.600329 H\n0.418260 0.272938 0.044258 H\n0.270453 0.666545 0.707705 H\n0.729547 0.333455 0.292295 H\n0.581740 0.727062 0.955742 H\n0.597994 0.533340 0.399671 H\n0.911883 0.469753 0.385971 H\n0.061704 0.816655 0.595003 H\n0.853617 0.614901 0.670080 H\n0.919683 0.741278 0.977956 H\n0.707821 0.670099 0.524105 H\n0.827608 0.769097 0.739920 H\n0.100839 0.873425 0.467017 H\n0.777098 0.554507 0.171317 H\n0.073441 0.821548 0.257979 H\n0.652195 0.651701 0.255748 H\n0.442299 0.850763 0.283704 H\n0.187018 0.989842 0.335093 H\n0.634912 0.950363 0.391472 H\n0.895811 0.943685 0.215940 H\n0.704604 0.964209 0.144854 H\n0.147636 0.015494 0.848191 O\n0.566265 0.065901 0.883095 O\n0.477785 0.146033 0.639081 O\n0.945644 0.092633 0.675596 O\n0.423219 0.124222 0.332323 O\n0.308251 0.386609 0.833377 O\n0.249650 0.114001 0.118936 O\n0.139430 0.291642 0.343434 O\n0.830920 0.135638 0.454626 O\n0.825288 0.310063 0.847681 O\n0.091414 0.560099 0.876206 O\n0.387725 0.363690 0.560287 O\n0.634561 0.200838 0.158087 O\n0.728423 0.539402 0.905190 O\n0.471766 0.673636 0.996979 O\n0.832813 0.439478 0.676505 O\n0.228828 0.593301 0.613632 O\n0.047722 0.825001 0.992712 O\n0.952278 0.174999 0.007288 O\n0.771172 0.406699 0.386368 O\n0.167187 0.560522 0.323495 O\n0.528234 0.326364 0.003021 O\n0.271577 0.460598 0.094810 O\n0.365439 0.799162 0.841913 O\n0.612275 0.636310 0.439713 O\n0.908586 0.439901 0.123794 O\n0.174712 0.689937 0.152319 O\n0.169080 0.864362 0.545374 O\n0.860570 0.708358 0.656566 O\n0.750350 0.885999 0.881064 O\n0.691749 0.613391 0.166623 O\n0.576781 0.875778 0.667677 O\n0.054356 0.907367 0.324404 O\n0.522215 0.853967 0.360919 O\n0.433735 0.934099 0.116905 O\n0.852364 0.984506 0.151809 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.319158036422119,
"density_atomic": 0.12005057279365662,
"volume": 683.0454706862741,
"volume_molar": 5.016336548723411,
"formula_full": "Mn2 Al4 P4 H36 O36",
"formula_reduced": "MnAl2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -506.1072258399999,
"energy_per_atom": -6.172039339512194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.03922584,
"band_gap": 3.7756,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0021479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.183000Z",
"spacegroup": 2
},
{
"id": "mp-1238482",
"created_at": "2022-09-04T14:45:58.144716Z",
"structure_string": "Mn2 Al4 P4 H40 O32\n1.0\n-7.016983 0.000000 0.000000\n3.484070 9.750789 0.000000\n-0.098107 -3.449644 -10.165614\nMn Al P H O\n2 4 4 40 32\ndirect\n0.855035 0.228338 0.490557 Mn\n0.144965 0.771662 0.509443 Mn\n0.989682 0.248089 0.997415 Al\n0.010318 0.751911 0.002585 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.847728 0.410718 0.824162 P\n0.152272 0.589282 0.175838 P\n0.904164 0.041711 0.170823 P\n0.095836 0.958289 0.829177 P\n0.457806 0.166454 0.526889 H\n0.542194 0.833546 0.473111 H\n0.729465 0.950079 0.831095 H\n0.270535 0.049921 0.168905 H\n0.691423 0.689099 0.743837 H\n0.308577 0.310901 0.256163 H\n0.279998 0.342750 0.605141 H\n0.720002 0.657250 0.394859 H\n0.457090 0.583002 0.808350 H\n0.542910 0.416998 0.191650 H\n0.826720 0.452498 0.390037 H\n0.173280 0.547502 0.609963 H\n0.228464 0.090308 0.625828 H\n0.771536 0.909692 0.374172 H\n0.640459 0.222284 0.951419 H\n0.359541 0.777716 0.048581 H\n0.943832 0.035841 0.619857 H\n0.056168 0.964159 0.380143 H\n0.322113 0.238549 0.968139 H\n0.677887 0.761451 0.031861 H\n0.907373 0.347406 0.280494 H\n0.092627 0.652594 0.719506 H\n0.496431 0.145742 0.247937 H\n0.503569 0.854258 0.752063 H\n0.237959 0.537967 0.860308 H\n0.762041 0.462033 0.139692 H\n0.664928 0.461698 0.601205 H\n0.335072 0.538302 0.398795 H\n0.722881 0.625463 0.530210 H\n0.277119 0.374537 0.469790 H\n0.352861 0.215621 0.685057 H\n0.647139 0.784379 0.314943 H\n0.441866 0.293432 0.714810 H\n0.558134 0.706568 0.285190 H\n0.668702 0.611753 0.695378 H\n0.331298 0.388247 0.304622 H\n0.408812 0.032575 0.403827 H\n0.591188 0.967425 0.596173 H\n0.894204 0.168653 0.715182 H\n0.105796 0.831347 0.284818 H\n0.907096 0.079784 0.323023 O\n0.092904 0.920216 0.676977 O\n0.513618 0.130043 0.445228 O\n0.486382 0.869957 0.554772 O\n0.832879 0.354187 0.359211 O\n0.167121 0.645813 0.640789 O\n0.970390 0.060154 0.872989 O\n0.029610 0.939846 0.127011 O\n0.282211 0.324689 0.994237 O\n0.717789 0.675311 0.005763 O\n0.943167 0.303186 0.847668 O\n0.056833 0.696814 0.152332 O\n0.363234 0.511170 0.842793 O\n0.636766 0.488830 0.157207 O\n0.314504 0.038333 0.900527 O\n0.685496 0.961667 0.099473 O\n0.698633 0.173254 0.996514 O\n0.301367 0.826746 0.003486 O\n0.992409 0.815251 0.858565 O\n0.007591 0.184749 0.141435 O\n0.651914 0.397001 0.894791 O\n0.348086 0.602999 0.105209 O\n0.857262 0.094727 0.622918 O\n0.142738 0.905273 0.377082 O\n0.800441 0.367466 0.673188 O\n0.199559 0.632534 0.326812 O\n0.584807 0.889159 0.836731 O\n0.415193 0.110841 0.163269 O\n0.008047 0.566985 0.879214 O\n0.991953 0.433015 0.120786 O\n0.800908 0.636436 0.455482 O\n0.199092 0.363564 0.544518 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.134325855760231,
"density_atomic": 0.11789355242692706,
"volume": 695.5427019711307,
"volume_molar": 5.1081171412937545,
"formula_full": "Mn2 Al4 P4 H40 O32",
"formula_reduced": "MnAl2P2(H5O4)4",
"formula_anonymous": "AB2C2D16E20",
"energy": -472.70236812,
"energy_per_atom": -5.764663025853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.38236812,
"band_gap": 1.5294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0031084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.069000Z",
"spacegroup": 2
},
{
"id": "mp-1211169",
"created_at": "2022-09-04T14:44:14.728917Z",
"structure_string": "Mn4 Al4 P4 H16 O28\n1.0\n3.754684 -5.331362 0.000000\n3.754684 5.331362 0.000000\n0.000000 0.000000 13.574928\nMn Al P H O\n4 4 4 16 28\ndirect\n0.630392 0.869608 0.750000 Mn\n0.369608 0.130392 0.250000 Mn\n0.869608 0.630392 0.250000 Mn\n0.130392 0.369608 0.750000 Mn\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.131645 0.868355 0.836056 P\n0.868355 0.131645 0.163944 P\n0.368355 0.631645 0.336056 P\n0.631645 0.368355 0.663944 P\n0.263321 0.935377 0.621849 H\n0.736679 0.064623 0.378151 H\n0.236679 0.564623 0.121849 H\n0.564623 0.236679 0.878151 H\n0.763321 0.435377 0.878151 H\n0.435377 0.763321 0.121849 H\n0.935377 0.263321 0.378151 H\n0.064623 0.736679 0.621849 H\n0.691661 0.779229 0.571424 H\n0.308339 0.220771 0.428576 H\n0.808339 0.720771 0.071424 H\n0.720771 0.808339 0.928576 H\n0.191661 0.279229 0.928576 H\n0.279229 0.191661 0.071424 H\n0.779229 0.691661 0.428576 H\n0.220771 0.308339 0.571424 H\n0.245289 0.754711 0.765671 O\n0.754711 0.245289 0.234329 O\n0.254711 0.745289 0.265671 O\n0.745289 0.254711 0.734329 O\n0.468519 0.198662 0.594132 O\n0.531481 0.801338 0.405868 O\n0.031481 0.301338 0.094132 O\n0.301338 0.031481 0.905868 O\n0.968519 0.698662 0.905868 O\n0.698662 0.968519 0.094132 O\n0.198662 0.468519 0.405868 O\n0.801338 0.531481 0.594132 O\n0.506985 0.493015 0.721726 O\n0.493015 0.506985 0.278274 O\n0.993015 0.006985 0.221726 O\n0.006985 0.993015 0.778274 O\n0.170342 0.829657 0.573821 O\n0.829658 0.170342 0.426179 O\n0.329657 0.670342 0.073821 O\n0.670342 0.329658 0.926179 O\n0.632752 0.891345 0.592689 O\n0.367248 0.108655 0.407311 O\n0.867248 0.608655 0.092689 O\n0.608655 0.867248 0.907311 O\n0.132752 0.391345 0.907311 O\n0.391345 0.132752 0.092689 O\n0.891345 0.632752 0.407311 O\n0.108655 0.367248 0.592689 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.7977921638532393,
"density_atomic": 0.1030407313192126,
"volume": 543.4744035978949,
"volume_molar": 5.844427424863524,
"formula_full": "Mn4 Al4 P4 H16 O28",
"formula_reduced": "MnAlPH4O7",
"formula_anonymous": "ABCD4E7",
"energy": -381.1454488,
"energy_per_atom": -6.8061687285714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.2374488,
"band_gap": 3.6275,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0552393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.403000Z",
"spacegroup": 64
},
{
"id": "mp-1212408",
"created_at": "2022-09-04T14:40:27.037619Z",
"structure_string": "Mn2 Al4 P4 H40 O32\n1.0\n-7.084220 -0.005690 -0.033410\n3.556871 -9.227217 -3.219317\n-0.020559 0.028008 10.665943\nMn Al P H O\n2 4 4 40 32\ndirect\n0.628114 0.778130 0.510697 Mn\n0.371886 0.221870 0.489303 Mn\n0.740127 0.750278 0.002050 Al\n0.259873 0.249722 0.997950 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.434184 0.590654 0.181060 P\n0.565816 0.409346 0.818940 P\n0.863304 0.954247 0.825744 P\n0.136696 0.045753 0.174256 P\n0.282186 0.815243 0.484570 H\n0.717814 0.184757 0.515430 H\n0.786883 0.046163 0.155369 H\n0.213117 0.953837 0.844631 H\n0.020650 0.323416 0.285113 H\n0.979350 0.676584 0.714887 H\n0.877945 0.614006 0.384183 H\n0.122055 0.385994 0.615817 H\n0.832457 0.375352 0.157734 H\n0.167543 0.624648 0.842266 H\n0.401368 0.549515 0.602762 H\n0.598632 0.450485 0.397238 H\n0.151195 0.891222 0.350383 H\n0.848805 0.108778 0.649617 H\n0.426692 0.784464 0.056276 H\n0.573308 0.215536 0.943724 H\n0.904403 0.970568 0.370990 H\n0.095597 0.029432 0.629010 H\n0.076866 0.760559 0.056615 H\n0.923134 0.239442 0.943385 H\n0.572946 0.665360 0.718759 H\n0.427054 0.334640 0.281241 H\n0.350219 0.875551 0.752283 H\n0.649781 0.124449 0.247717 H\n0.684926 0.451789 0.131318 H\n0.315074 0.548211 0.868682 H\n0.149681 0.615314 0.382203 H\n0.850319 0.384686 0.617797 H\n0.105533 0.360932 0.462219 H\n0.894467 0.639068 0.537781 H\n0.107554 0.811749 0.341617 H\n0.892446 0.188251 0.658383 H\n0.107098 0.642012 0.335076 H\n0.892902 0.357988 0.664924 H\n0.002607 0.390093 0.328840 H\n0.997393 0.609907 0.671160 H\n0.358368 0.969795 0.589309 H\n0.641632 0.030205 0.410691 H\n0.715746 0.833112 0.284882 H\n0.284254 0.166888 0.715118 H\n0.847470 0.920486 0.672637 O\n0.152530 0.079514 0.327363 O\n0.383615 0.875841 0.562013 O\n0.616385 0.124159 0.437987 O\n0.484818 0.653372 0.641054 O\n0.515182 0.346628 0.358946 O\n0.913897 0.941050 0.120133 O\n0.086103 0.058950 0.879867 O\n0.954471 0.675082 0.015644 O\n0.045529 0.324918 0.984356 O\n0.630711 0.700523 0.153626 O\n0.369289 0.299477 0.846374 O\n0.832711 0.466101 0.148336 O\n0.167289 0.533899 0.851664 O\n0.282780 0.969340 0.108699 O\n0.717220 0.030660 0.891301 O\n0.524838 0.826263 0.002490 O\n0.475162 0.173737 0.997510 O\n0.178478 0.190731 0.147589 O\n0.821522 0.809269 0.852411 O\n0.244541 0.604599 0.121170 O\n0.755459 0.395401 0.878830 O\n0.763347 0.911172 0.377199 O\n0.236653 0.088828 0.622801 O\n0.447766 0.627323 0.332528 O\n0.552234 0.372677 0.667472 O\n0.699701 0.107425 0.160371 O\n0.300299 0.892575 0.839629 O\n0.437698 0.434520 0.115726 O\n0.562302 0.565480 0.884274 O\n0.197920 0.377093 0.539016 O\n0.802080 0.622907 0.460984 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.130513815554324,
"density_atomic": 0.11768298712797999,
"volume": 696.7872077450344,
"volume_molar": 5.1172568839121455,
"formula_full": "Mn2 Al4 P4 H40 O32",
"formula_reduced": "MnAl2P2(H5O4)4",
"formula_anonymous": "AB2C2D16E20",
"energy": -482.03750432,
"energy_per_atom": -5.878506150243902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.71750432,
"band_gap": 4.65,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0038911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.068000Z",
"spacegroup": 2
},
{
"id": "mp-729027",
"created_at": "2022-09-04T14:42:12.909907Z",
"structure_string": "Na1 Mn6 Al3 H42 S2 O38\n1.0\n11.387089 -4.800838 0.000000\n11.387089 4.800838 0.000000\n9.363039 0.000000 8.065193\nNa Mn Al H S O\n1 6 3 42 2 38\ndirect\n0.000000 0.000000 0.000000 Na\n0.166110 0.496349 0.833801 Mn\n0.833801 0.166110 0.496349 Mn\n0.496349 0.833801 0.166110 Mn\n0.833890 0.503651 0.166199 Mn\n0.166199 0.833890 0.503651 Mn\n0.503651 0.166199 0.833890 Mn\n0.835960 0.835960 0.835960 Al\n0.164040 0.164040 0.164040 Al\n0.500000 0.500000 0.500000 Al\n0.039975 0.326259 0.310136 H\n0.310136 0.039975 0.326259 H\n0.326259 0.310136 0.039975 H\n0.960025 0.673741 0.689864 H\n0.689864 0.960025 0.673741 H\n0.673741 0.689864 0.960025 H\n0.007804 0.979084 0.699409 H\n0.699409 0.007804 0.979084 H\n0.979084 0.699409 0.007804 H\n0.992196 0.020916 0.300591 H\n0.300591 0.992196 0.020916 H\n0.020916 0.300591 0.992196 H\n0.362677 0.626551 0.689835 H\n0.689835 0.362677 0.626551 H\n0.626551 0.689835 0.362677 H\n0.637323 0.373449 0.310165 H\n0.310165 0.637323 0.373449 H\n0.373449 0.310165 0.637323 H\n0.470088 0.638009 0.784313 H\n0.784313 0.470088 0.638009 H\n0.638009 0.784313 0.470088 H\n0.529912 0.361991 0.215687 H\n0.215687 0.529912 0.361991 H\n0.361991 0.215687 0.529912 H\n0.348721 0.549673 0.939603 H\n0.939603 0.348721 0.549673 H\n0.549673 0.939603 0.348721 H\n0.651279 0.450327 0.060397 H\n0.060397 0.651279 0.450327 H\n0.450327 0.060397 0.651279 H\n0.209324 0.853954 0.777320 H\n0.777320 0.209324 0.853954 H\n0.853954 0.777320 0.209324 H\n0.790676 0.146046 0.222680 H\n0.222680 0.790676 0.146046 H\n0.146046 0.222680 0.790676 H\n0.199334 0.029864 0.631727 H\n0.631727 0.199334 0.029864 H\n0.029864 0.631727 0.199334 H\n0.800666 0.970136 0.368273 H\n0.368273 0.800666 0.970136 H\n0.970136 0.368273 0.800666 H\n0.295326 0.295326 0.295326 S\n0.704674 0.704674 0.704674 S\n0.659353 0.659353 0.659353 O\n0.340647 0.340647 0.340647 O\n0.113953 0.392313 0.335165 O\n0.335165 0.113953 0.392313 O\n0.392313 0.335165 0.113953 O\n0.886047 0.607687 0.664835 O\n0.664835 0.886047 0.607687 O\n0.607687 0.664835 0.886047 O\n0.000723 0.295033 0.292139 O\n0.292139 0.000723 0.295033 O\n0.295033 0.292139 0.000723 O\n0.999277 0.704967 0.707861 O\n0.707861 0.999277 0.704967 O\n0.704967 0.707861 0.999277 O\n0.965162 0.964655 0.667800 O\n0.667800 0.965162 0.964655 O\n0.964655 0.667800 0.965162 O\n0.034838 0.035345 0.332200 O\n0.332200 0.034838 0.035345 O\n0.035345 0.332200 0.034838 O\n0.334080 0.621447 0.636709 O\n0.636709 0.334080 0.621447 O\n0.621447 0.636709 0.334080 O\n0.665920 0.378553 0.363291 O\n0.363291 0.665920 0.378553 O\n0.378553 0.363291 0.665920 O\n0.363987 0.640914 0.828281 O\n0.828281 0.363987 0.640914 O\n0.640914 0.828281 0.363987 O\n0.636013 0.359086 0.171719 O\n0.171719 0.636013 0.359086 O\n0.359086 0.171719 0.636013 O\n0.131142 0.972538 0.744131 O\n0.744131 0.131142 0.972538 O\n0.972538 0.744131 0.131142 O\n0.868858 0.027462 0.255869 O\n0.255869 0.868858 0.027462 O\n0.027462 0.255869 0.868858 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-Mn-Na-O-S",
"density": 2.161810991510924,
"density_atomic": 0.10433098335648004,
"volume": 881.8089990166458,
"volume_molar": 5.7721499081662415,
"formula_full": "Na1 Mn6 Al3 H42 S2 O38",
"formula_reduced": "NaMn6Al3H42(SO19)2",
"formula_anonymous": "AB2C3D6E38F42",
"energy": -557.85975133,
"energy_per_atom": -6.0636929492391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.74575133,
"band_gap": 2.5885,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.341000Z",
"spacegroup": 148
},
{
"id": "mp-1222471",
"created_at": "2022-09-04T14:40:08.180024Z",
"structure_string": "Mg7 Ti1 Al6 Si8 H8 O38\n1.0\n6.146176 -10.645490 0.000000\n6.146176 10.645490 0.000000\n0.000000 0.000000 5.064705\nMg Ti Al Si H O\n7 1 6 8 8 38\ndirect\n0.000000 0.000000 0.690058 Mg\n0.425432 0.338554 0.499643 Mg\n0.913122 0.574568 0.499643 Mg\n0.661446 0.086878 0.499643 Mg\n0.574418 0.661185 0.998041 Mg\n0.086767 0.425582 0.998041 Mg\n0.338815 0.913233 0.998041 Mg\n0.000000 0.000000 0.190852 Ti\n0.348424 0.418490 0.989386 Al\n0.070066 0.651576 0.989386 Al\n0.581510 0.929934 0.989386 Al\n0.651276 0.581581 0.492304 Al\n0.930305 0.348724 0.492304 Al\n0.418419 0.069695 0.492304 Al\n0.666667 0.333333 0.280607 Si\n0.333333 0.666667 0.779176 Si\n0.303425 0.146995 0.980266 Si\n0.843570 0.696575 0.980266 Si\n0.853005 0.156430 0.980266 Si\n0.696720 0.853228 0.472751 Si\n0.156508 0.303280 0.472751 Si\n0.146772 0.843492 0.472751 Si\n0.333333 0.666667 0.271106 H\n0.666667 0.333333 0.771744 H\n0.434167 0.556846 0.424939 H\n0.122679 0.565833 0.424939 H\n0.443154 0.877321 0.424939 H\n0.565485 0.443312 0.925021 H\n0.877827 0.434515 0.925021 H\n0.556688 0.122173 0.925021 H\n0.277067 0.340904 0.668589 O\n0.063838 0.722933 0.668589 O\n0.659096 0.936162 0.668589 O\n0.720938 0.656193 0.170305 O\n0.935255 0.279062 0.170305 O\n0.343807 0.064745 0.170305 O\n0.477634 0.523991 0.317737 O\n0.046358 0.522366 0.317737 O\n0.476009 0.953642 0.317737 O\n0.522494 0.476306 0.816557 O\n0.953812 0.477506 0.816557 O\n0.523694 0.046188 0.816557 O\n0.333333 0.666667 0.461788 O\n0.666667 0.333333 0.962665 O\n0.148105 0.070740 0.953219 O\n0.922634 0.851895 0.953219 O\n0.929260 0.077366 0.953219 O\n0.851044 0.928904 0.424516 O\n0.077860 0.148956 0.424516 O\n0.071096 0.922140 0.424516 O\n0.388145 0.580345 0.894604 O\n0.192200 0.611855 0.894604 O\n0.419655 0.807800 0.894604 O\n0.612280 0.419764 0.397567 O\n0.807484 0.387720 0.397567 O\n0.580236 0.192516 0.397567 O\n0.355214 0.283136 0.129851 O\n0.927922 0.644786 0.129851 O\n0.716864 0.072078 0.129851 O\n0.646664 0.718728 0.628481 O\n0.072064 0.353336 0.628481 O\n0.281272 0.927936 0.628481 O\n0.379175 0.174161 0.693071 O\n0.794986 0.620825 0.693071 O\n0.825839 0.205014 0.693071 O\n0.617184 0.823967 0.190373 O\n0.206783 0.382816 0.190373 O\n0.176033 0.793217 0.190373 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O-Si-Ti",
"density": 3.0582525031327723,
"density_atomic": 0.1026015954017596,
"volume": 662.7577254888749,
"volume_molar": 5.869441636281536,
"formula_full": "Mg7 Ti1 Al6 Si8 H8 O38",
"formula_reduced": "Mg7TiAl6Si8(H4O19)2",
"formula_anonymous": "AB6C7D8E8F38",
"energy": -499.0698968,
"energy_per_atom": -7.339263188235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.9638968,
"band_gap": 2.5706,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.429000Z",
"spacegroup": 143
},
{
"id": "mp-1210694",
"created_at": "2022-09-04T14:40:55.411417Z",
"structure_string": "Mg4 Al8 Si4 H4 O28\n1.0\n2.770536 4.788187 0.000000\n-2.770536 4.788187 0.000000\n0.000000 3.555084 17.637647\nMg Al Si H O\n4 8 4 4 28\ndirect\n0.672387 0.167122 0.000469 Mg\n0.327613 0.832878 0.999531 Mg\n0.832878 0.327613 0.499531 Mg\n0.167122 0.672387 0.500469 Mg\n0.902341 0.097659 0.750000 Al\n0.097659 0.902341 0.250000 Al\n0.403250 0.097016 0.750460 Al\n0.596750 0.902984 0.249540 Al\n0.902984 0.596750 0.749540 Al\n0.097016 0.403250 0.250460 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.438410 0.633000 0.656289 Si\n0.561590 0.367000 0.343711 Si\n0.367000 0.561590 0.843711 Si\n0.633000 0.438410 0.156289 Si\n0.765386 0.964799 0.610690 H\n0.234614 0.035201 0.389310 H\n0.035201 0.234614 0.889310 H\n0.964799 0.765386 0.110690 H\n0.541563 0.736269 0.813116 O\n0.458437 0.263731 0.186884 O\n0.263731 0.458437 0.686884 O\n0.736269 0.541563 0.313116 O\n0.705740 0.824604 0.954271 O\n0.294260 0.175396 0.045729 O\n0.175396 0.294260 0.545729 O\n0.824604 0.705740 0.454271 O\n0.470841 0.671803 0.562297 O\n0.529159 0.328197 0.437703 O\n0.328197 0.529159 0.937703 O\n0.671803 0.470841 0.062297 O\n0.542358 0.247631 0.812588 O\n0.457642 0.752369 0.187412 O\n0.752369 0.457642 0.687412 O\n0.247631 0.542358 0.312588 O\n0.264066 0.946584 0.687920 O\n0.735934 0.053416 0.312080 O\n0.053416 0.735934 0.812080 O\n0.946584 0.264066 0.187920 O\n0.753899 0.948571 0.700630 O\n0.246101 0.051429 0.299370 O\n0.051429 0.246101 0.799370 O\n0.948571 0.753899 0.200630 O\n0.780697 0.986521 0.553321 O\n0.219303 0.013479 0.446679 O\n0.013479 0.219303 0.946679 O\n0.986521 0.780697 0.053321 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O-Si",
"density": 3.113548762656194,
"density_atomic": 0.10257362275026462,
"volume": 467.95656342240454,
"volume_molar": 5.87104228019914,
"formula_full": "Mg4 Al8 Si4 H4 O28",
"formula_reduced": "MgAl2SiHO7",
"formula_anonymous": "ABCD2E7",
"energy": -346.94446207,
"energy_per_atom": -7.228009626458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.70846207,
"band_gap": 0.3550999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.608000Z",
"spacegroup": 15
},
{
"id": "mp-1222973",
"created_at": "2022-09-04T14:44:56.184712Z",
"structure_string": "Mg4 Al4 Si2 H8 O18\n1.0\n-5.361167 -0.004111 0.023451\n-2.674233 4.642697 0.015062\n0.004296 -0.035134 -14.121596\nMg Al Si H O\n4 4 2 8 18\ndirect\n0.316825 0.683587 0.263730 Mg\n0.668903 0.334755 0.763020 Mg\n0.988082 0.352769 0.262998 Mg\n0.997898 0.664930 0.762343 Mg\n0.320122 0.345954 0.459547 Al\n0.670899 0.675097 0.959160 Al\n0.644195 0.026354 0.264307 Al\n0.341679 0.991482 0.764182 Al\n0.976970 0.016395 0.461760 Si\n0.013814 0.005004 0.961489 Si\n0.677830 0.317257 0.124983 H\n0.037184 0.284961 0.625298 H\n0.335111 0.304942 0.904411 H\n0.650835 0.721994 0.404899 H\n0.643634 0.019127 0.624629 H\n0.307854 0.700139 0.624586 H\n0.342011 0.995166 0.125032 H\n0.948797 0.732373 0.125686 H\n0.651923 0.711278 0.336128 O\n0.028584 0.998218 0.843346 O\n0.030450 0.298477 0.695328 O\n0.778455 0.326025 0.999505 O\n0.645136 0.000872 0.694496 O\n0.341803 0.330204 0.334985 O\n0.919320 0.776077 0.999285 O\n0.329096 0.689527 0.694237 O\n0.655490 0.327524 0.194561 O\n0.335217 0.309406 0.835552 O\n0.646043 0.689184 0.834556 O\n0.959564 0.021521 0.343718 O\n0.662037 0.100676 0.505493 O\n0.954463 0.717771 0.195657 O\n0.070725 0.247178 0.499510 O\n0.215103 0.696086 0.499351 O\n0.329763 0.918989 0.005350 O\n0.339486 0.015299 0.194984 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O-Si",
"density": 2.632017117458241,
"density_atomic": 0.10237610942243978,
"volume": 351.6445409294795,
"volume_molar": 5.882369230452519,
"formula_full": "Mg4 Al4 Si2 H8 O18",
"formula_reduced": "Mg2Al2SiH4O9",
"formula_anonymous": "AB2C2D4E9",
"energy": -244.67923805,
"energy_per_atom": -6.796645501388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.31323805,
"band_gap": 5.0585,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.394000Z",
"spacegroup": 4
},
{
"id": "mp-24505",
"created_at": "2022-09-04T14:39:24.002792Z",
"structure_string": "Mg1 Al2 P2 H18 O18\n1.0\n5.270116 0.000000 0.000000\n-2.417128 6.542435 0.000000\n-2.099259 -2.052867 9.867746\nMg Al P H O\n1 2 2 18 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.984964 0.078156 0.332778 P\n0.015036 0.921844 0.667222 P\n0.919094 0.423271 0.748182 H\n0.080906 0.576729 0.251818 H\n0.096023 0.658168 0.821384 H\n0.903977 0.341832 0.178616 H\n0.527021 0.989008 0.123219 H\n0.699465 0.058387 0.793600 H\n0.198343 0.397115 0.951410 H\n0.801657 0.602885 0.048590 H\n0.338740 0.402674 0.103218 H\n0.661260 0.597326 0.896782 H\n0.684984 0.505741 0.276921 H\n0.315016 0.494259 0.723079 H\n0.607500 0.699678 0.326381 H\n0.392500 0.300322 0.673619 H\n0.831675 0.325565 0.486405 H\n0.168325 0.674435 0.513595 H\n0.472979 0.010992 0.876781 H\n0.300535 0.941613 0.206400 H\n0.259270 0.313027 0.012970 O\n0.677817 0.062832 0.887692 O\n0.322183 0.937168 0.112308 O\n0.900997 0.485948 0.188934 O\n0.099003 0.514052 0.811066 O\n0.457949 0.457507 0.684229 O\n0.644047 0.289847 0.502532 O\n0.355953 0.710153 0.497468 O\n0.712140 0.954801 0.372479 O\n0.287860 0.045199 0.627521 O\n0.096762 0.905844 0.818104 O\n0.903238 0.094156 0.181896 O\n0.875263 0.700880 0.574633 O\n0.124737 0.299120 0.425367 O\n0.813634 0.041208 0.650648 O\n0.186366 0.958792 0.349352 O\n0.740730 0.686973 0.987030 O\n0.542051 0.542493 0.315771 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O-P",
"density": 2.178436305064616,
"density_atomic": 0.12050534310724012,
"volume": 340.2338762980267,
"volume_molar": 4.997405596066206,
"formula_full": "Mg1 Al2 P2 H18 O18",
"formula_reduced": "MgAl2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -247.87514213,
"energy_per_atom": -6.045735173902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.50914213,
"band_gap": 5.0097000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.040000Z",
"spacegroup": 2
},
{
"id": "mp-1233946",
"created_at": "2022-09-04T14:42:29.283972Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.067081 3.112974 4.721134\n5.111954 -1.745371 5.511292\n3.927188 1.831407 -5.747063\nMg Al H O\n1 4 12 12\ndirect\n0.244168 0.891433 0.626521 Mg\n0.500389 0.857167 0.317707 Al\n0.543390 0.182024 0.696884 Al\n0.975902 0.632397 0.650584 Al\n0.035804 0.300862 0.376701 Al\n0.934539 0.030086 0.519952 H\n0.771143 0.718969 0.033295 H\n0.581921 0.541913 0.803129 H\n0.427109 0.517060 0.140425 H\n0.854233 0.590178 0.204377 H\n0.843075 0.300998 0.569934 H\n0.320519 0.139461 0.220006 H\n0.743217 0.900614 0.813970 H\n0.553040 0.752592 0.998796 H\n0.476384 0.239142 0.005207 H\n0.093701 0.387902 0.108588 H\n0.944082 0.725897 0.002268 H\n0.914585 0.935273 0.578280 O\n0.135153 0.086785 0.437449 O\n0.453549 0.404973 0.676264 O\n0.564924 0.610957 0.348207 O\n0.007029 0.578443 0.403382 O\n0.006355 0.391432 0.639829 O\n0.509140 0.119746 0.393387 O\n0.550760 0.914835 0.636099 O\n0.389689 0.791418 0.961976 O\n0.607587 0.178149 0.021636 O\n0.971482 0.274919 0.052984 O\n0.070816 0.745044 0.981485 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.3699483654667732,
"density_atomic": 0.12306543149512014,
"volume": 235.64700214901472,
"volume_molar": 4.8934462641841,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.37813719,
"energy_per_atom": -5.978556454827586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.13413719,
"band_gap": 3.7012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.849000Z",
"spacegroup": 1
}
]
}