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=-decomposes_to&page=10192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10190",
"results": [
{
"id": "mp-1067509",
"created_at": "2022-09-04T14:47:02.943600Z",
"structure_string": "Al1 Cu1 S2\n1.0\n0.000000 3.099379 3.099379\n3.099379 0.000000 3.099379\n3.099379 3.099379 0.000000\nAl Cu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 S\n0.250000 0.250000 0.250000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Cu",
"S"
],
"chemical_system": "Al-Cu-S",
"density": 4.312867713505974,
"density_atomic": 0.0671747312005079,
"volume": 59.546200312443624,
"volume_molar": 8.964890000117288,
"formula_full": "Al1 Cu1 S2",
"formula_reduced": "AlCuS2",
"formula_anonymous": "ABC2",
"energy": -16.79308778,
"energy_per_atom": -4.198271945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.78708778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.186000Z",
"spacegroup": 225
},
{
"id": "mp-849523",
"created_at": "2022-09-04T14:47:02.960767Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.164126 0.000000 0.000000\n-0.917273 5.421768 0.000000\n-2.387124 -2.055295 19.567958\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.802680 0.450472 0.940492 Li\n0.470751 0.114367 0.273968 Li\n0.865189 0.211841 0.392055 Li\n0.139319 0.787989 0.610695 Li\n0.525551 0.885074 0.724391 Li\n0.194635 0.550638 0.059083 Li\n0.162075 0.169701 0.832954 Mn\n0.333026 0.337456 0.666856 Mn\n0.832430 0.832998 0.166439 Mn\n0.998454 0.999976 0.999791 V\n0.504883 0.497018 0.500923 V\n0.670399 0.663295 0.332778 V\n0.737433 0.046524 0.588477 P\n0.073558 0.377561 0.255688 P\n0.592830 0.287442 0.077563 P\n0.402904 0.713475 0.921814 P\n0.925674 0.629637 0.745056 P\n0.269090 0.944820 0.411588 P\n0.750336 0.045200 0.886157 H\n0.579988 0.292530 0.778271 H\n0.086652 0.382028 0.556169 H\n0.915622 0.611882 0.446265 H\n0.417893 0.710751 0.218957 H\n0.247338 0.956261 0.113665 H\n0.490334 0.019558 0.625492 O\n0.930747 0.135145 0.907491 O\n0.992195 0.106548 0.642628 O\n0.398444 0.202205 0.757343 O\n0.085524 0.114488 0.221387 O\n0.254840 0.201654 0.448690 O\n0.578701 0.090035 0.127924 O\n0.743223 0.253889 0.539958 O\n0.413576 0.450100 0.887267 O\n0.912786 0.428936 0.794661 O\n0.267362 0.469563 0.576765 O\n0.673692 0.571379 0.689572 O\n0.341748 0.233912 0.022961 O\n0.842839 0.297525 0.039637 O\n0.823000 0.365505 0.293429 O\n0.173986 0.652610 0.708196 O\n0.154534 0.702353 0.960318 O\n0.655359 0.764874 0.975863 O\n0.323304 0.430215 0.310653 O\n0.735139 0.528579 0.425276 O\n0.086568 0.575607 0.205494 O\n0.580569 0.550428 0.111591 O\n0.264778 0.738765 0.460220 O\n0.416049 0.912740 0.871971 O\n0.761413 0.792923 0.550675 O\n0.903998 0.889248 0.780801 O\n0.599373 0.799567 0.240024 O\n0.015392 0.893154 0.358472 O\n0.066004 0.866925 0.092580 O\n0.515810 0.962633 0.372562 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.125291708259156,
"density_atomic": 0.09856222346782194,
"volume": 547.8772505333103,
"volume_molar": 6.109988744284037,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.35775827,
"energy_per_atom": -7.358477004999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.64375827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.233000Z",
"spacegroup": 1
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 H\n0.296930 0.487143 0.434637 H\n0.703070 0.512857 0.934637 H\n0.987143 0.203070 0.684637 H\n0.012857 0.796930 0.184637 H\n0.553300 0.733896 0.180654 H\n0.446700 0.266104 0.680654 H\n0.233896 0.946700 0.430654 H\n0.766104 0.053300 0.930654 H\n0.266104 0.446700 0.319346 H\n0.733896 0.553300 0.819346 H\n0.946700 0.233896 0.569346 H\n0.053300 0.766104 0.069346 H\n0.482537 0.549291 0.375973 H\n0.517463 0.450709 0.875973 H\n0.049291 0.017463 0.625973 H\n0.950709 0.982537 0.125973 H\n0.450709 0.517463 0.124027 H\n0.549291 0.482537 0.624027 H\n0.017463 0.049291 0.374027 H\n0.982537 0.950709 0.874027 H\n0.462079 0.668189 0.338751 H\n0.537921 0.331811 0.838751 H\n0.168189 0.037921 0.588751 H\n0.831811 0.962079 0.088751 H\n0.331811 0.537921 0.161249 H\n0.668189 0.462079 0.661249 H\n0.037921 0.168189 0.411249 H\n0.962079 0.831811 0.911249 H\n0.630138 0.494817 0.400107 H\n0.369862 0.505183 0.900107 H\n0.994817 0.869862 0.650107 H\n0.005183 0.130138 0.150107 H\n0.505183 0.369862 0.099893 H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
"energy_per_atom": -5.674620798413462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1146.64912607,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-1330400",
"created_at": "2022-09-04T14:47:02.975698Z",
"structure_string": "Pr2 Ta2 O9\n1.0\n1.954125 7.824542 0.000000\n-1.954125 7.824542 0.000000\n0.000000 2.579241 6.242966\nPr Ta O\n2 2 9\ndirect\n0.694906 0.694906 0.313862 Pr\n0.305094 0.305094 0.686138 Pr\n0.961393 0.961393 0.304867 Ta\n0.038607 0.038607 0.695133 Ta\n0.919383 0.919383 0.657412 O\n0.080617 0.080617 0.342588 O\n0.280769 0.280769 0.061976 O\n0.719231 0.719231 0.938024 O\n0.000000 0.000000 0.000000 O\n0.452681 0.452681 0.340445 O\n0.547319 0.547319 0.659555 O\n0.824745 0.824745 0.419805 O\n0.175255 0.175255 0.580195 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Pr",
"Ta",
"O"
],
"chemical_system": "O-Pr-Ta",
"density": 6.8514237879118935,
"density_atomic": 0.0680943564794487,
"volume": 190.91156260392125,
"volume_molar": 8.843817713172045,
"formula_full": "Pr2 Ta2 O9",
"formula_reduced": "Pr2Ta2O9",
"formula_anonymous": "A2B2C9",
"energy": -120.09788261,
"energy_per_atom": -9.238298662307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.91488261,
"band_gap": 0.2773999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0042265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.670000Z",
"spacegroup": 12
},
{
"id": "mp-1039419",
"created_at": "2022-09-04T14:47:03.054130Z",
"structure_string": "Mg6 Bi6\n1.0\n5.538800 0.000000 0.000000\n0.000000 3.595387 0.000000\n0.000000 0.000000 16.898605\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.165027 Mg\n0.500000 0.500000 0.390139 Mg\n0.500000 0.000000 0.225899 Mg\n-0.000000 0.000000 0.665027 Mg\n0.500000 -0.000000 0.890139 Mg\n0.500000 0.500000 0.725899 Mg\n-0.000000 0.000000 0.014310 Bi\n-0.000000 0.000000 0.310810 Bi\n0.500000 0.500000 0.060482 Bi\n-0.000000 0.500000 0.514310 Bi\n-0.000000 0.500000 0.810810 Bi\n0.500000 0.000000 0.560482 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 6.906781635575906,
"density_atomic": 0.035658992137866316,
"volume": 336.52100860296576,
"volume_molar": 16.88814068753526,
"formula_full": "Mg6 Bi6",
"formula_reduced": "MgBi",
"formula_anonymous": "AB",
"energy": -33.12066796,
"energy_per_atom": -2.760055663333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.12066796,
"band_gap": 0.9145000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.714000Z",
"spacegroup": 38
},
{
"id": "mp-774616",
"created_at": "2022-09-04T14:47:04.664862Z",
"structure_string": "H20 C12 N20 O4\n1.0\n9.749056 0.000000 0.000000\n0.000000 4.857229 0.000000\n0.000000 3.376877 11.700674\nH C N O\n20 12 20 4\ndirect\n0.914266 0.522731 0.267937 H\n0.094797 0.497526 0.280334 H\n0.159097 0.085423 0.924547 H\n0.594797 0.502474 0.219666 H\n0.414266 0.477269 0.232063 H\n0.379520 0.953335 0.961666 H\n0.540225 0.155119 0.606779 H\n0.040225 0.844881 0.893221 H\n0.879520 0.046665 0.538334 H\n0.340903 0.085423 0.424547 H\n0.659097 0.914577 0.575453 H\n0.120480 0.953335 0.461666 H\n0.959775 0.155119 0.106779 H\n0.459775 0.844881 0.393221 H\n0.620480 0.046665 0.038334 H\n0.585734 0.522731 0.767937 H\n0.405203 0.497526 0.780334 H\n0.840903 0.914577 0.075453 H\n0.905203 0.502474 0.719666 H\n0.085734 0.477269 0.732063 H\n0.994036 0.259834 0.628405 C\n0.740553 0.264147 0.615591 C\n0.228147 0.203614 0.622961 C\n0.728147 0.796386 0.877039 C\n0.505964 0.259834 0.128405 C\n0.759447 0.264147 0.115591 C\n0.240553 0.735853 0.884409 C\n0.494036 0.740166 0.871595 C\n0.271853 0.203614 0.122961 C\n0.771853 0.796386 0.377039 C\n0.259447 0.735853 0.384409 C\n0.005964 0.740166 0.371595 C\n0.003613 0.568376 0.303828 N\n0.343490 0.240528 0.644457 N\n0.871629 0.183506 0.589429 N\n0.503613 0.431624 0.196172 N\n0.105140 0.147524 0.592022 N\n0.138850 0.891559 0.911269 N\n0.638850 0.108441 0.588731 N\n0.605140 0.852476 0.907978 N\n0.371629 0.816494 0.910571 N\n0.156510 0.240528 0.144457 N\n0.843490 0.759472 0.855543 N\n0.628371 0.183506 0.089429 N\n0.394860 0.147524 0.092022 N\n0.361150 0.891559 0.411269 N\n0.861150 0.108441 0.088731 N\n0.894860 0.852476 0.407978 N\n0.496387 0.568376 0.803828 N\n0.128371 0.816494 0.410571 N\n0.656510 0.759472 0.355543 N\n0.996387 0.431624 0.696172 N\n0.278172 0.531385 0.341961 O\n0.778172 0.468615 0.158039 O\n0.221828 0.531385 0.841961 O\n0.721828 0.468615 0.658039 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5237323042662612,
"density_atomic": 0.10107086982645258,
"volume": 554.0666672420732,
"volume_molar": 5.958334750992583,
"formula_full": "H20 C12 N20 O4",
"formula_reduced": "H5C3N5O",
"formula_anonymous": "AB3C5D5",
"energy": -389.599579,
"energy_per_atom": -6.957135339285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.631579,
"band_gap": 3.3608,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.735000Z",
"spacegroup": 14
},
{
"id": "mp-1517296",
"created_at": "2022-09-04T14:47:04.678999Z",
"structure_string": "Ca2 Tb1 Fe1 O6\n1.0\n0.000000 -4.032740 -4.032740\n4.032740 0.000000 -4.032740\n4.032740 -4.032740 0.000000\nCa Tb Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Fe\n0.769395 0.230605 0.230605 O\n0.230605 0.769395 0.769395 O\n0.769395 0.230605 0.769395 O\n0.230605 0.769395 0.230605 O\n0.769395 0.769395 0.230605 O\n0.230605 0.230605 0.769395 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Tb",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Tb",
"density": 4.948907974922262,
"density_atomic": 0.07623762097132412,
"volume": 131.1688359709097,
"volume_molar": 7.899171935421695,
"formula_full": "Ca2 Tb1 Fe1 O6",
"formula_reduced": "Ca2TbFeO6",
"formula_anonymous": "ABC2D6",
"energy": -72.58839223,
"energy_per_atom": -7.258839223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.21039223,
"band_gap": 0.3616000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.701000Z",
"spacegroup": 225
},
{
"id": "mp-23091",
"created_at": "2022-09-04T14:47:04.763257Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.272572 -3.073535 0.000000\n5.272572 3.073535 0.000000\n3.480920 0.000000 5.012967\nBa Bi Sb O\n2 1 1 6\ndirect\n0.251296 0.251296 0.251296 Ba\n0.748704 0.748704 0.748704 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.728704 0.221148 0.314983 O\n0.221148 0.314983 0.728704 O\n0.314983 0.728704 0.221148 O\n0.271296 0.778852 0.685017 O\n0.685017 0.271296 0.778852 O\n0.778852 0.685017 0.271296 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-O-Sb",
"density": 7.168423239519623,
"density_atomic": 0.06154807532485561,
"volume": 162.4746175606501,
"volume_molar": 9.784450168774027,
"formula_full": "Ba2 Bi1 Sb1 O6",
"formula_reduced": "Ba2BiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -66.07341224000001,
"energy_per_atom": -6.607341224000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.95141224,
"band_gap": 1.7745999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.257000Z",
"spacegroup": 148
},
{
"id": "mp-1200253",
"created_at": "2022-09-04T14:47:04.764552Z",
"structure_string": "Cs2 Mo2 N6 O22\n1.0\n4.332299 6.819998 0.000000\n-4.332299 6.819998 0.000000\n0.000000 4.110995 9.375561\nCs Mo N O\n2 2 6 22\ndirect\n0.997388 0.002612 0.000000 Cs\n0.612073 0.387927 0.500000 Cs\n0.706817 0.695065 0.780316 Mo\n0.304935 0.293183 0.219684 Mo\n0.069374 0.686353 0.718515 N\n0.313647 0.930626 0.281485 N\n0.788593 0.863411 0.457285 N\n0.136589 0.211407 0.542715 N\n0.784279 0.522560 0.077162 N\n0.477440 0.215721 0.922838 N\n0.496387 0.828624 0.870158 O\n0.171376 0.503613 0.129842 O\n0.656555 0.545524 0.726989 O\n0.454476 0.343445 0.273011 O\n0.926536 0.789187 0.798914 O\n0.210813 0.073464 0.201086 O\n0.028136 0.581858 0.672688 O\n0.418142 0.971864 0.327312 O\n0.227096 0.691209 0.689881 O\n0.308791 0.772904 0.310119 O\n0.726251 0.897445 0.593324 O\n0.102555 0.273749 0.406676 O\n0.812767 0.709191 0.444171 O\n0.290809 0.187233 0.555829 O\n0.812296 0.998489 0.361539 O\n0.001511 0.187704 0.638461 O\n0.802044 0.484587 0.950340 O\n0.515413 0.197956 0.049660 O\n0.719440 0.687252 0.086028 O\n0.312748 0.280560 0.913972 O\n0.836310 0.381863 0.170314 O\n0.618137 0.163690 0.829686 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"N",
"O"
],
"chemical_system": "Cs-Mo-N-O",
"density": 2.6786725452589253,
"density_atomic": 0.057759051009657496,
"volume": 554.0257230793057,
"volume_molar": 10.426315278263624,
"formula_full": "Cs2 Mo2 N6 O22",
"formula_reduced": "CsMoN3O11",
"formula_anonymous": "ABC3D11",
"energy": -222.25354606,
"energy_per_atom": -6.945423314375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.73554606,
"band_gap": 2.7732,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.925000Z",
"spacegroup": 5
},
{
"id": "mp-510580",
"created_at": "2022-09-04T14:47:04.765778Z",
"structure_string": "Nd4 Ni4 Sn4 H4\n1.0\n4.385048 0.000000 0.000000\n0.000000 7.244213 0.000000\n0.000000 0.000000 8.469443\nNd Ni Sn H\n4 4 4 4\ndirect\n0.750000 0.013038 0.688902 Nd\n0.250000 0.986962 0.311098 Nd\n0.250000 0.486962 0.188902 Nd\n0.750000 0.513038 0.811098 Nd\n0.750000 0.779265 0.099345 Ni\n0.250000 0.220735 0.900655 Ni\n0.250000 0.720735 0.599345 Ni\n0.750000 0.279265 0.400655 Ni\n0.750000 0.658265 0.430843 Sn\n0.250000 0.341735 0.569157 Sn\n0.250000 0.841735 0.930843 Sn\n0.750000 0.158265 0.069157 Sn\n0.250000 0.441018 0.919482 H\n0.750000 0.558982 0.080518 H\n0.750000 0.058982 0.419482 H\n0.250000 0.941018 0.580518 H\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Nd",
"Ni",
"Sn",
"H"
],
"chemical_system": "H-Nd-Ni-Sn",
"density": 7.965716420504702,
"density_atomic": 0.059470223435592266,
"volume": 269.04220424408527,
"volume_molar": 10.126312652115942,
"formula_full": "Nd4 Ni4 Sn4 H4",
"formula_reduced": "NdNiSnH",
"formula_anonymous": "ABCD",
"energy": -82.05771338,
"energy_per_atom": -5.12860708625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.34171338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0564063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.684000Z",
"spacegroup": 62
},
{
"id": "mp-1210665",
"created_at": "2022-09-04T14:47:04.766908Z",
"structure_string": "Lu10 Ru4\n1.0\n0.000000 6.174692 0.000000\n-0.018171 0.000000 7.187174\n7.633878 -3.087346 -0.992699\nLu Ru\n10 4\ndirect\n0.520451 0.083412 0.811891 Lu\n0.479549 0.916588 0.188109 Lu\n0.708560 0.416588 0.188109 Lu\n0.291440 0.583412 0.811891 Lu\n0.302331 0.312280 0.433314 Lu\n0.697669 0.687720 0.566686 Lu\n0.869018 0.187720 0.566686 Lu\n0.130982 0.812280 0.433314 Lu\n0.080470 0.250000 0.000000 Lu\n0.919530 0.750000 0.000000 Lu\n0.321097 0.577700 0.220384 Ru\n0.678903 0.422300 0.779616 Ru\n0.100714 0.922300 0.779616 Ru\n0.899286 0.077700 0.220384 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Lu",
"Ru"
],
"chemical_system": "Lu-Ru",
"density": 10.56109254612548,
"density_atomic": 0.041338257749616615,
"volume": 338.6693286591122,
"volume_molar": 14.567959773427685,
"formula_full": "Lu10 Ru4",
"formula_reduced": "Lu5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.35301653,
"energy_per_atom": -6.310929752142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.35301653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.016000Z",
"spacegroup": 15
},
{
"id": "mp-1028308",
"created_at": "2022-09-04T14:47:04.766940Z",
"structure_string": "Mg14 V1 Cr1\n1.0\n6.313105 -0.020554 0.000000\n-3.174353 5.498140 0.000000\n0.000000 0.000000 10.040071\nMg V Cr\n14 1 1\ndirect\n0.168248 0.334124 0.625000 Mg\n0.168461 0.834230 0.625000 Mg\n0.664607 0.331332 0.125000 Mg\n0.666035 0.332792 0.625000 Mg\n0.664607 0.833274 0.125000 Mg\n0.666035 0.833242 0.625000 Mg\n0.327614 0.164327 0.365949 Mg\n0.327614 0.164327 0.884051 Mg\n0.327614 0.663288 0.365949 Mg\n0.327614 0.663288 0.884051 Mg\n0.839421 0.169711 0.371279 Mg\n0.839421 0.169711 0.878721 Mg\n0.838532 0.669267 0.370544 Mg\n0.838532 0.669267 0.879455 Mg\n0.167172 0.333585 0.125000 V\n0.168472 0.834235 0.125000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Cr"
],
"chemical_system": "Cr-Mg-V",
"density": 2.115815649995847,
"density_atomic": 0.045998271404693085,
"volume": 347.8391581116581,
"volume_molar": 13.09210232492688,
"formula_full": "Mg14 V1 Cr1",
"formula_reduced": "Mg14VCr",
"formula_anonymous": "ABC14",
"energy": -38.62092422,
"energy_per_atom": -2.41380776375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.62092422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8716976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.781000Z",
"spacegroup": 38
}
]
}