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=-is_magnetic&page=12130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12128",
"results": [
{
"id": "mp-567646",
"created_at": "2022-09-04T14:39:40.292583Z",
"structure_string": "Ba9 Sm6 Cl34\n1.0\n-5.673534 5.673534 10.828513\n5.673534 -5.673534 10.828513\n5.673534 5.673534 -10.828513\nBa Sm Cl\n9 6 34\ndirect\n0.340484 0.793760 0.819301 Ba\n0.206240 0.025541 0.546724 Ba\n0.478817 0.659516 0.453276 Ba\n0.659516 0.206240 0.180699 Ba\n0.025541 0.478817 0.819301 Ba\n0.793760 0.974459 0.453276 Ba\n0.500000 0.500000 0.000000 Ba\n0.521183 0.340484 0.546724 Ba\n0.974459 0.521183 0.180699 Ba\n0.814475 0.814475 0.000000 Sm\n0.894335 0.681518 0.575854 Sm\n0.105665 0.318482 0.424146 Sm\n0.185525 0.185525 0.000000 Sm\n0.681518 0.105665 0.787183 Sm\n0.318482 0.894335 0.212817 Sm\n0.829516 0.550391 0.897651 Cl\n0.424404 0.924404 0.500000 Cl\n0.575596 0.075596 0.500000 Cl\n0.205601 0.331397 0.696713 Cl\n0.276975 0.140792 0.417767 Cl\n0.170484 0.449609 0.102349 Cl\n0.140792 0.723025 0.863817 Cl\n0.190862 0.330316 0.279661 Cl\n0.550391 0.652740 0.720875 Cl\n0.050655 0.911201 0.720339 Cl\n0.068136 0.170484 0.720875 Cl\n0.449609 0.347260 0.279125 Cl\n0.075596 0.575596 0.500000 Cl\n0.365316 0.491112 0.696713 Cl\n0.669684 0.949345 0.860546 Cl\n0.794399 0.668603 0.303287 Cl\n0.911201 0.190862 0.860546 Cl\n0.924404 0.424404 0.500000 Cl\n0.859208 0.276975 0.136183 Cl\n0.330316 0.050655 0.139454 Cl\n0.750000 0.250000 0.500000 Cl\n0.347260 0.068136 0.897651 Cl\n0.634684 0.508888 0.303287 Cl\n0.508888 0.205601 0.874204 Cl\n0.088799 0.809138 0.139454 Cl\n0.723025 0.859208 0.582233 Cl\n0.949345 0.088799 0.279661 Cl\n0.491112 0.794399 0.125796 Cl\n0.809138 0.669684 0.720339 Cl\n0.668603 0.365316 0.874204 Cl\n0.331397 0.634684 0.125796 Cl\n0.931864 0.829516 0.279125 Cl\n0.652740 0.931864 0.102349 Cl\n0.250000 0.750000 0.500000 Cl\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Sm",
"Cl"
],
"chemical_system": "Ba-Cl-Sm",
"density": 3.982125446639011,
"density_atomic": 0.03514470828140945,
"volume": 1394.2355021885217,
"volume_molar": 17.135270299527686,
"formula_full": "Ba9 Sm6 Cl34",
"formula_reduced": "Ba9Sm6Cl34",
"formula_anonymous": "A6B9C34",
"energy": -245.25386574,
"energy_per_atom": -5.005180933469388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.37786574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.163000Z",
"spacegroup": 87
},
{
"id": "mp-1205112",
"created_at": "2022-09-04T14:39:46.048711Z",
"structure_string": "Cs4 Na8 H12 S12 O48\n1.0\n10.716217 0.000000 0.000000\n0.000000 10.716217 0.000000\n0.000000 0.000000 10.716217\nCs Na H S O\n4 8 12 12 48\ndirect\n0.051997 0.948003 0.448003 Cs\n0.551997 0.551997 0.551997 Cs\n0.448003 0.051997 0.948003 Cs\n0.948003 0.448003 0.051997 Cs\n0.827647 0.827647 0.827647 Na\n0.172353 0.327647 0.672353 Na\n0.327647 0.672353 0.172353 Na\n0.672353 0.172353 0.327647 Na\n0.400661 0.900661 0.599339 Na\n0.900661 0.599339 0.400661 Na\n0.599339 0.400661 0.900661 Na\n0.099339 0.099339 0.099339 Na\n0.140968 0.827686 0.998702 H\n0.001298 0.640968 0.672314 H\n0.327686 0.501298 0.859032 H\n0.640968 0.672314 0.001298 H\n0.501298 0.859032 0.327686 H\n0.827686 0.998702 0.140968 H\n0.859032 0.327686 0.501298 H\n0.998702 0.140968 0.827686 H\n0.672314 0.001298 0.640968 H\n0.359032 0.172314 0.498702 H\n0.498702 0.359032 0.172314 H\n0.172314 0.498702 0.359032 H\n0.984546 0.786930 0.121819 S\n0.878181 0.484546 0.713070 S\n0.286930 0.378181 0.015454 S\n0.484546 0.713070 0.878181 S\n0.378181 0.015454 0.286930 S\n0.786930 0.121819 0.984546 S\n0.015454 0.286930 0.378181 S\n0.121819 0.984546 0.786930 S\n0.713070 0.878181 0.484546 S\n0.515454 0.213070 0.621819 S\n0.621819 0.515454 0.213070 S\n0.213070 0.621819 0.515454 S\n0.124696 0.768884 0.069788 O\n0.930212 0.624696 0.731116 O\n0.268884 0.430212 0.875304 O\n0.624696 0.731116 0.930212 O\n0.430212 0.875304 0.268884 O\n0.768884 0.069788 0.124696 O\n0.875304 0.268884 0.430212 O\n0.069788 0.124696 0.768884 O\n0.731116 0.930212 0.624696 O\n0.375304 0.231116 0.569788 O\n0.569788 0.375304 0.231116 O\n0.231116 0.569788 0.375304 O\n0.970822 0.919669 0.157667 O\n0.842333 0.470822 0.580331 O\n0.419669 0.342333 0.029178 O\n0.470822 0.580331 0.842333 O\n0.342333 0.029178 0.419669 O\n0.919669 0.157667 0.970822 O\n0.029178 0.419669 0.342333 O\n0.157667 0.970822 0.919669 O\n0.580331 0.842333 0.470822 O\n0.529178 0.080331 0.657667 O\n0.657667 0.529178 0.080331 O\n0.080331 0.657667 0.529178 O\n0.984236 0.703029 0.228704 O\n0.771296 0.484236 0.796971 O\n0.203029 0.271296 0.015764 O\n0.484236 0.796971 0.771296 O\n0.271296 0.015764 0.203029 O\n0.703029 0.228704 0.984236 O\n0.015764 0.203029 0.271296 O\n0.228704 0.984236 0.703029 O\n0.796971 0.771296 0.484236 O\n0.515764 0.296971 0.728704 O\n0.728704 0.515764 0.296971 O\n0.296971 0.728704 0.515764 O\n0.899639 0.751429 0.021471 O\n0.978529 0.399639 0.748571 O\n0.251429 0.478529 0.100361 O\n0.399639 0.748571 0.978529 O\n0.478529 0.100361 0.251429 O\n0.751429 0.021471 0.899639 O\n0.100361 0.251429 0.478529 O\n0.021471 0.899639 0.751429 O\n0.748571 0.978529 0.399639 O\n0.600361 0.248571 0.521471 O\n0.521471 0.600361 0.248571 O\n0.248571 0.521471 0.600361 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Cs",
"Na",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Na-O-S",
"density": 2.537299363642964,
"density_atomic": 0.0682581931567949,
"volume": 1230.6214992688836,
"volume_molar": 8.822590346285065,
"formula_full": "Cs4 Na8 H12 S12 O48",
"formula_reduced": "CsNa2H3(SO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -504.01748455,
"energy_per_atom": -6.000208149404762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.04148455000006,
"band_gap": 5.364800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.105000Z",
"spacegroup": 198
},
{
"id": "mp-768936",
"created_at": "2022-09-04T14:39:36.396473Z",
"structure_string": "Sn8 S12 O48\n1.0\n9.232271 0.000000 0.000000\n0.000000 8.853053 0.000000\n0.000000 8.394302 12.463720\nSn S O\n8 12 48\ndirect\n0.529927 0.369175 0.877728 Sn\n0.961195 0.142960 0.109792 Sn\n0.029927 0.630825 0.622272 Sn\n0.461195 0.857040 0.390208 Sn\n0.538805 0.142960 0.609792 Sn\n0.970073 0.369175 0.377728 Sn\n0.038805 0.857040 0.890208 Sn\n0.470073 0.630825 0.122272 Sn\n0.227243 0.457525 0.006370 S\n0.388933 0.766473 0.639377 S\n0.129487 0.030776 0.343572 S\n0.629487 0.969224 0.156428 S\n0.888933 0.233527 0.860623 S\n0.727243 0.542475 0.493630 S\n0.272757 0.457525 0.506370 S\n0.111067 0.766473 0.139377 S\n0.370513 0.030776 0.843572 S\n0.870513 0.969224 0.656428 S\n0.611067 0.233527 0.360623 S\n0.772757 0.542475 0.993630 S\n0.884534 0.395465 0.062196 O\n0.849576 0.841690 0.624598 O\n0.561356 0.102278 0.331865 O\n0.737332 0.546507 0.897493 O\n0.352342 0.489531 0.938653 O\n0.241514 0.715238 0.681115 O\n0.384350 0.871212 0.517112 O\n0.028060 0.123567 0.247699 O\n0.156955 0.279391 0.035357 O\n0.272636 0.000132 0.304060 O\n0.068766 0.855040 0.428063 O\n0.491016 0.615478 0.682345 O\n0.991016 0.384522 0.817655 O\n0.568766 0.144960 0.071937 O\n0.772636 0.999868 0.195940 O\n0.656955 0.720609 0.464643 O\n0.884350 0.128788 0.982888 O\n0.528060 0.876433 0.252301 O\n0.741514 0.284762 0.818885 O\n0.852342 0.510469 0.561347 O\n0.237332 0.453493 0.602507 O\n0.349576 0.158310 0.875402 O\n0.061356 0.897722 0.168135 O\n0.384534 0.604535 0.437804 O\n0.615466 0.395465 0.562196 O\n0.938644 0.102278 0.831865 O\n0.650424 0.841690 0.124598 O\n0.762668 0.546507 0.397493 O\n0.147658 0.489531 0.438653 O\n0.258486 0.715238 0.181115 O\n0.471940 0.123567 0.747699 O\n0.115650 0.871212 0.017112 O\n0.343045 0.279391 0.535357 O\n0.227364 0.000132 0.804060 O\n0.431234 0.855040 0.928063 O\n0.008984 0.615478 0.182345 O\n0.508984 0.384522 0.317655 O\n0.931234 0.144960 0.571937 O\n0.727364 0.999868 0.695940 O\n0.843045 0.720609 0.964643 O\n0.971940 0.876433 0.752301 O\n0.615650 0.128788 0.482888 O\n0.758486 0.284762 0.318885 O\n0.647658 0.510469 0.061347 O\n0.262668 0.453493 0.102507 O\n0.438644 0.897722 0.668135 O\n0.150424 0.158310 0.375402 O\n0.115466 0.604535 0.937804 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sn",
"S",
"O"
],
"chemical_system": "O-S-Sn",
"density": 3.427059132791919,
"density_atomic": 0.0667512834588882,
"volume": 1018.707004216344,
"volume_molar": 9.021760253806965,
"formula_full": "Sn8 S12 O48",
"formula_reduced": "Sn2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -443.82658272,
"energy_per_atom": -6.526861510588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.85058272,
"band_gap": 2.1174,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.256000Z",
"spacegroup": 14
},
{
"id": "mp-504941",
"created_at": "2022-09-04T14:39:36.402862Z",
"structure_string": "Sc8 V12 Si16\n1.0\n6.630563 0.000000 0.000000\n0.000000 6.630563 0.000000\n0.000000 0.000000 12.272863\nSc V Si\n8 12 16\ndirect\n0.001705 0.662276 0.030346 Sc\n0.837724 0.501705 0.280346 Sc\n0.162276 0.498295 0.780346 Sc\n0.501705 0.837724 0.719654 Sc\n0.498295 0.162276 0.219654 Sc\n0.998295 0.337724 0.530346 Sc\n0.662276 0.001705 0.969654 Sc\n0.337724 0.998295 0.469654 Sc\n0.331628 0.331628 0.000000 V\n0.168372 0.831628 0.250000 V\n0.831628 0.168372 0.750000 V\n0.668372 0.668372 0.500000 V\n0.007583 0.156473 0.126850 V\n0.343527 0.507583 0.376850 V\n0.656473 0.492417 0.876850 V\n0.507583 0.343527 0.623150 V\n0.492417 0.656473 0.123150 V\n0.992417 0.843527 0.626850 V\n0.156473 0.007583 0.873150 V\n0.843527 0.992417 0.373150 V\n0.294196 0.959847 0.064354 Si\n0.540153 0.794196 0.314354 Si\n0.459847 0.205804 0.814354 Si\n0.794196 0.540153 0.685646 Si\n0.205804 0.459847 0.185646 Si\n0.705804 0.040153 0.564354 Si\n0.959847 0.294196 0.935646 Si\n0.040153 0.705804 0.435646 Si\n0.703576 0.369377 0.070084 Si\n0.130623 0.203576 0.320084 Si\n0.869377 0.796424 0.820084 Si\n0.203576 0.130623 0.679916 Si\n0.796424 0.869377 0.179916 Si\n0.296424 0.630623 0.570084 Si\n0.369377 0.703576 0.929916 Si\n0.630623 0.296424 0.429916 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"V",
"Si"
],
"chemical_system": "Sc-Si-V",
"density": 4.371057827933442,
"density_atomic": 0.06671996392297543,
"volume": 539.5686370808,
"volume_molar": 9.025995228283149,
"formula_full": "Sc8 V12 Si16",
"formula_reduced": "Sc2V3Si4",
"formula_anonymous": "A2B3C4",
"energy": -272.28784936,
"energy_per_atom": -7.563551371111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.42384936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0152715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.163000Z",
"spacegroup": 92
},
{
"id": "mp-561891",
"created_at": "2022-09-04T14:39:36.409076Z",
"structure_string": "Ag1 C1 N1 O1\n1.0\n2.640214 -2.793376 0.000000\n2.640214 2.793376 0.000000\n0.000000 0.000000 3.615127\nAg C N O\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Ag",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-N-O",
"density": 4.667509259968311,
"density_atomic": 0.07501323754037097,
"volume": 53.323921632462024,
"volume_molar": 8.028104048647382,
"formula_full": "Ag1 C1 N1 O1",
"formula_reduced": "AgCNO",
"formula_anonymous": "ABCD",
"energy": -16.59749841,
"energy_per_atom": -4.1493746025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.54949841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.355000Z",
"spacegroup": 65
},
{
"id": "mp-3516",
"created_at": "2022-09-04T14:39:40.010448Z",
"structure_string": "U4 Te4 O20\n1.0\n5.538027 0.000000 0.000000\n0.000000 7.848158 0.000000\n0.000000 0.000000 10.417457\nU Te O\n4 4 20\ndirect\n0.967771 0.750000 0.515407 U\n0.967771 0.250000 0.984593 U\n0.032229 0.250000 0.484593 U\n0.032229 0.750000 0.015407 U\n0.358843 0.000000 0.250000 Te\n0.641157 0.500000 0.750000 Te\n0.641157 0.000000 0.750000 Te\n0.358843 0.500000 0.250000 Te\n0.696937 0.750000 0.415104 O\n0.696937 0.250000 0.084896 O\n0.303063 0.250000 0.584896 O\n0.303063 0.750000 0.915104 O\n0.236946 0.750000 0.614258 O\n0.236946 0.250000 0.885742 O\n0.763054 0.250000 0.385742 O\n0.763054 0.750000 0.114258 O\n0.266887 0.750000 0.207639 O\n0.266887 0.250000 0.292361 O\n0.733113 0.250000 0.792361 O\n0.733113 0.750000 0.707639 O\n0.144488 0.473061 0.104771 O\n0.144488 0.526939 0.395229 O\n0.855512 0.973061 0.895229 O\n0.855512 0.026939 0.604771 O\n0.855512 0.526939 0.895229 O\n0.855512 0.473061 0.604771 O\n0.144488 0.026939 0.104771 O\n0.144488 0.973061 0.395229 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"Te",
"O"
],
"chemical_system": "O-Te-U",
"density": 6.537248586844853,
"density_atomic": 0.061840573477172645,
"volume": 452.77717242282216,
"volume_molar": 9.738170947303662,
"formula_full": "U4 Te4 O20",
"formula_reduced": "UTeO5",
"formula_anonymous": "ABC5",
"energy": -232.41951681,
"energy_per_atom": -8.300697028928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.67951681,
"band_gap": 1.8368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.952000Z",
"spacegroup": 57
},
{
"id": "mp-17077",
"created_at": "2022-09-04T14:39:36.532487Z",
"structure_string": "K8 Y4 F20\n1.0\n6.710013 0.000000 0.000000\n0.000000 7.346640 0.000000\n0.000000 0.000000 10.999370\nK Y F\n8 4 20\ndirect\n0.967558 0.502715 0.671124 K\n0.032442 0.002715 0.328876 K\n0.532442 0.502715 0.171124 K\n0.467558 0.002715 0.828876 K\n0.967558 0.997285 0.671124 K\n0.032442 0.497285 0.328876 K\n0.532442 0.997285 0.171124 K\n0.467558 0.497285 0.828876 K\n0.935786 0.250000 0.997462 Y\n0.064214 0.750000 0.002538 Y\n0.564214 0.250000 0.497462 Y\n0.435786 0.750000 0.502538 Y\n0.852984 0.535045 0.924862 F\n0.147016 0.035045 0.075138 F\n0.647016 0.535045 0.424862 F\n0.352984 0.035045 0.575138 F\n0.852984 0.964955 0.924862 F\n0.147016 0.464955 0.075138 F\n0.647016 0.964955 0.424862 F\n0.352984 0.464955 0.575138 F\n0.626790 0.750000 0.666545 F\n0.373210 0.250000 0.333455 F\n0.873210 0.750000 0.166545 F\n0.126790 0.250000 0.833455 F\n0.106594 0.750000 0.513343 F\n0.893406 0.250000 0.486657 F\n0.393406 0.750000 0.013343 F\n0.606594 0.250000 0.986657 F\n0.160284 0.750000 0.808920 F\n0.839716 0.250000 0.191080 F\n0.339716 0.750000 0.308920 F\n0.660284 0.250000 0.691080 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Y",
"F"
],
"chemical_system": "F-K-Y",
"density": 3.210605963653126,
"density_atomic": 0.05901603750670945,
"volume": 542.2254924580791,
"volume_molar": 10.204244497633972,
"formula_full": "K8 Y4 F20",
"formula_reduced": "K2YF5",
"formula_anonymous": "AB2C5",
"energy": -193.13399753,
"energy_per_atom": -6.0354374228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.89399753,
"band_gap": 6.8100000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.204000Z",
"spacegroup": 62
},
{
"id": "mp-1077762",
"created_at": "2022-09-04T14:39:39.308460Z",
"structure_string": "Nd2 Si2 Pt2\n1.0\n-2.110931 2.110931 7.247297\n2.110931 -2.110931 7.247297\n2.110931 2.110931 -7.247297\nNd Si Pt\n2 2 2\ndirect\n0.749076 0.249076 0.500000 Nd\n0.999076 0.999076 0.000000 Nd\n0.168848 0.668848 0.500000 Si\n0.418848 0.418848 0.000000 Si\n0.336076 0.836076 0.500000 Pt\n0.586076 0.586076 0.000000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Pt"
],
"chemical_system": "Nd-Pt-Si",
"density": 9.445995024738684,
"density_atomic": 0.04644801129814471,
"volume": 129.17668232309572,
"volume_molar": 12.96533606432477,
"formula_full": "Nd2 Si2 Pt2",
"formula_reduced": "NdSiPt",
"formula_anonymous": "ABC",
"energy": -39.15114737,
"energy_per_atom": -6.525191228333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.29314737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.189000Z",
"spacegroup": 109
},
{
"id": "mp-673347",
"created_at": "2022-09-04T14:39:36.618177Z",
"structure_string": "Nb4 H4 O12\n1.0\n6.745082 0.000000 0.000000\n-2.296979 6.377698 0.000000\n-2.123233 -3.236552 5.566866\nNb H O\n4 4 12\ndirect\n0.978861 0.967830 0.520190 Nb\n0.976837 0.463554 0.042076 Nb\n0.468684 0.985389 0.013519 Nb\n0.489536 0.515491 0.506101 Nb\n0.492364 0.593300 0.107074 H\n0.512553 0.398133 0.893929 H\n0.901813 0.298177 0.601923 H\n0.413934 0.120810 0.479851 H\n0.094446 0.295987 0.202197 O\n0.904856 0.714585 0.789797 O\n0.506220 0.694223 0.182082 O\n0.498098 0.309305 0.806491 O\n0.815296 0.122529 0.688554 O\n0.209090 0.921974 0.290138 O\n0.787451 0.499375 0.291530 O\n0.208868 0.499390 0.696504 O\n0.299063 0.803720 0.911800 O\n0.711699 0.203257 0.077774 O\n0.706249 0.796369 0.490179 O\n0.309047 0.190696 0.510970 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"H",
"O"
],
"chemical_system": "H-Nb-O",
"density": 3.93611563934781,
"density_atomic": 0.08351568429614754,
"volume": 239.4759759026793,
"volume_molar": 7.210790177621514,
"formula_full": "Nb4 H4 O12",
"formula_reduced": "NbHO3",
"formula_anonymous": "ABC3",
"energy": -66.21529559,
"energy_per_atom": -3.3107647795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.97129559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.428000Z",
"spacegroup": 1
},
{
"id": "mp-1359814",
"created_at": "2022-09-04T14:39:40.449457Z",
"structure_string": "Sn12 O24\n1.0\n3.224570 -5.585119 0.000000\n3.224570 5.585119 0.000000\n0.000000 0.000000 15.531441\nSn O\n12 24\ndirect\n0.981993 0.490997 0.167496 Sn\n0.167619 0.832381 0.498392 Sn\n0.333333 0.666667 0.330074 Sn\n0.509003 0.018007 0.167496 Sn\n0.664761 0.832381 0.498392 Sn\n0.509003 0.490997 0.167496 Sn\n0.000000 0.000000 0.663522 Sn\n0.167619 0.335239 0.498392 Sn\n0.329620 0.164810 0.834611 Sn\n0.835190 0.670380 0.834611 Sn\n0.835190 0.164810 0.834611 Sn\n0.333333 0.666667 0.956676 Sn\n0.352416 0.176208 0.099711 O\n0.823792 0.647584 0.099711 O\n0.666667 0.333333 0.244235 O\n0.823792 0.176208 0.099711 O\n0.042979 0.521490 0.421935 O\n0.192738 0.807262 0.241995 O\n0.333333 0.666667 0.084580 O\n0.192738 0.385477 0.241995 O\n0.478510 0.957021 0.421935 O\n0.333333 0.666667 0.568698 O\n0.478510 0.521490 0.421935 O\n0.614523 0.807262 0.241995 O\n0.713895 0.856948 0.754453 O\n0.854088 0.145912 0.577947 O\n0.000000 0.000000 0.432513 O\n0.854088 0.708177 0.577947 O\n0.000000 0.000000 0.903492 O\n0.143052 0.286105 0.754453 O\n0.143052 0.856948 0.754453 O\n0.291823 0.145912 0.577947 O\n0.500089 0.499911 0.902104 O\n0.500089 0.000177 0.902104 O\n0.666667 0.333333 0.773808 O\n0.999823 0.499911 0.902104 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.368129304949672,
"density_atomic": 0.06435117983182062,
"volume": 559.4303025070346,
"volume_molar": 9.358244519740955,
"formula_full": "Sn12 O24",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -233.49913869,
"energy_per_atom": -6.486087185833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.01113869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3948836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.893000Z",
"spacegroup": 156
},
{
"id": "mp-1210211",
"created_at": "2022-09-04T14:39:39.318891Z",
"structure_string": "Ni16 Ge1 P5\n1.0\n6.580976 0.000000 0.000000\n-3.252003 5.810242 0.000000\n-1.464893 -1.982280 6.283294\nNi Ge P\n16 1 5\ndirect\n0.278706 0.645345 0.297587 Ni\n0.721294 0.354655 0.702413 Ni\n0.585685 0.728786 0.106455 Ni\n0.414315 0.271214 0.893545 Ni\n0.555172 0.444381 0.335525 Ni\n0.444828 0.555619 0.664475 Ni\n0.613706 0.083671 0.351071 Ni\n0.386294 0.916329 0.648929 Ni\n0.206062 0.004160 0.103312 Ni\n0.793938 0.995840 0.896688 Ni\n0.044677 0.204187 0.299033 Ni\n0.955323 0.795813 0.700967 Ni\n0.826181 0.375047 0.102018 Ni\n0.173819 0.624953 0.897982 Ni\n0.017911 0.197240 0.662684 Ni\n0.982089 0.802760 0.337316 Ni\n0.000000 0.500000 0.500000 Ge\n0.173522 0.335810 0.032515 P\n0.826478 0.664190 0.967485 P\n0.330348 0.169273 0.499134 P\n0.669652 0.830727 0.500866 P\n0.500000 0.000000 0.000000 P\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"Ge",
"P"
],
"chemical_system": "Ge-Ni-P",
"density": 8.063068604988779,
"density_atomic": 0.09156948492352503,
"volume": 240.2547095069222,
"volume_molar": 6.576580358652708,
"formula_full": "Ni16 Ge1 P5",
"formula_reduced": "Ni16GeP5",
"formula_anonymous": "AB5C16",
"energy": -133.94462661,
"energy_per_atom": -6.088392118636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.94462661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.653000Z",
"spacegroup": 2
},
{
"id": "mp-157",
"created_at": "2022-09-04T14:39:36.446654Z",
"structure_string": "P4\n1.0\n1.653055 -5.610551 0.000000\n1.653055 5.610551 0.000000\n0.000000 0.000000 4.552418\nP\n4\ndirect\n0.405506 0.594494 0.913483 P\n0.594494 0.405506 0.086517 P\n0.094494 0.905506 0.413483 P\n0.905506 0.094494 0.586517 P\n",
"nsites": 4,
"nelements": 1,
"elements": [
"P"
],
"chemical_system": "P",
"density": 2.4363411481751363,
"density_atomic": 0.04736909045391714,
"volume": 84.44325110889318,
"volume_molar": 12.71322861024452,
"formula_full": "P4",
"formula_reduced": "P",
"formula_anonymous": "A",
"energy": -21.50360779,
"energy_per_atom": -5.3759019475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.50360779,
"band_gap": 0.0383000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.040000Z",
"spacegroup": 64
}
]
}