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=10182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10180",
"results": [
{
"id": "mp-1097767",
"created_at": "2022-09-04T14:40:32.144580Z",
"structure_string": "H3 S1\n1.0\n2.809555 2.100335 0.000000\n-2.809555 2.100335 0.000000\n0.000000 2.075655 2.783756\nH S\n3 1\ndirect\n0.008262 0.649197 0.141342 H\n0.649197 0.008262 0.141342 H\n0.332215 0.332215 0.775619 H\n0.010316 0.010316 0.750496 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"S"
],
"chemical_system": "H-S",
"density": 1.7734975444257737,
"density_atomic": 0.12175105180210939,
"volume": 32.85392561948034,
"volume_molar": 4.946274114977021,
"formula_full": "H3 S1",
"formula_reduced": "H3S",
"formula_anonymous": "AB3",
"energy": -13.11760993,
"energy_per_atom": -3.2794024825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.61460993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.739000Z",
"spacegroup": 8
},
{
"id": "mp-21097",
"created_at": "2022-09-04T14:40:32.148036Z",
"structure_string": "K2 La2 Ge2 Se8\n1.0\n7.125784 0.000000 0.000000\n0.000000 6.999672 0.000000\n0.000000 2.787531 8.768728\nK La Ge Se\n2 2 2 8\ndirect\n0.491658 0.258039 0.936626 K\n0.991658 0.741961 0.063374 K\n0.502935 0.233104 0.445866 La\n0.002935 0.766896 0.554134 La\n0.470930 0.782590 0.317169 Ge\n0.970930 0.217410 0.682831 Ge\n0.917733 0.418322 0.425426 Se\n0.417733 0.581678 0.574574 Se\n0.744838 0.987419 0.283605 Se\n0.244838 0.012581 0.716395 Se\n0.727859 0.971074 0.730522 Se\n0.227859 0.028926 0.269478 Se\n0.467426 0.582063 0.153187 Se\n0.967426 0.417937 0.846813 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"La",
"Ge",
"Se"
],
"chemical_system": "Ge-K-La-Se",
"density": 4.301496982686799,
"density_atomic": 0.03200966238129821,
"volume": 437.3679370070321,
"volume_molar": 18.813509146908288,
"formula_full": "K2 La2 Ge2 Se8",
"formula_reduced": "KLaGeSe4",
"formula_anonymous": "ABCD4",
"energy": -69.8131283,
"energy_per_atom": -4.986652021428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.0371283,
"band_gap": 1.6220000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.042000Z",
"spacegroup": 4
},
{
"id": "mp-562419",
"created_at": "2022-09-04T14:40:32.163679Z",
"structure_string": "Na2 Ca18 Co2 P14 O56\n1.0\n12.812995 -5.226650 0.000000\n12.812995 5.226650 0.000000\n10.680951 0.000000 8.798182\nNa Ca Co P O\n2 18 2 14 56\ndirect\n0.688642 0.688642 0.688642 Na\n0.188642 0.188642 0.188642 Na\n0.162753 0.576303 0.564606 Ca\n0.064606 0.076303 0.662753 Ca\n0.440969 0.848580 0.409344 Ca\n0.076303 0.662753 0.064606 Ca\n0.909344 0.348580 0.940969 Ca\n0.949241 0.971749 0.559391 Ca\n0.576303 0.564606 0.162753 Ca\n0.471749 0.449241 0.059391 Ca\n0.662753 0.064606 0.076303 Ca\n0.059391 0.471749 0.449241 Ca\n0.348580 0.940969 0.909344 Ca\n0.449241 0.059391 0.471749 Ca\n0.848580 0.409344 0.440969 Ca\n0.564606 0.162753 0.576303 Ca\n0.559391 0.949241 0.971749 Ca\n0.409344 0.440969 0.848580 Ca\n0.940969 0.909344 0.348580 Ca\n0.971749 0.559391 0.949241 Ca\n0.002714 0.002714 0.002714 Co\n0.502714 0.502714 0.502714 Co\n0.725934 0.684431 0.188371 P\n0.188371 0.725934 0.684431 P\n0.274167 0.311116 0.825188 P\n0.311116 0.825188 0.274167 P\n0.768469 0.768469 0.768469 P\n0.825188 0.274167 0.311116 P\n0.688371 0.184431 0.225934 P\n0.184431 0.225934 0.688371 P\n0.268469 0.268469 0.268469 P\n0.684431 0.188371 0.725934 P\n0.225934 0.688371 0.184431 P\n0.774167 0.325188 0.811116 P\n0.325188 0.811116 0.774167 P\n0.811116 0.774167 0.325188 P\n0.673693 0.114331 0.689497 O\n0.589162 0.147253 0.899055 O\n0.380883 0.637063 0.849647 O\n0.865655 0.117230 0.138230 O\n0.337872 0.891869 0.612133 O\n0.891869 0.612133 0.337872 O\n0.089162 0.399055 0.647253 O\n0.379640 0.648850 0.373067 O\n0.899055 0.589162 0.147253 O\n0.638230 0.617230 0.365655 O\n0.399055 0.647253 0.089162 O\n0.189497 0.614331 0.173693 O\n0.837872 0.112133 0.391869 O\n0.417520 0.852446 0.756286 O\n0.612133 0.337872 0.891869 O\n0.365655 0.638230 0.617230 O\n0.637063 0.849647 0.380883 O\n0.392619 0.111275 0.260265 O\n0.349647 0.137063 0.880883 O\n0.614331 0.173693 0.189497 O\n0.756286 0.417520 0.852446 O\n0.689497 0.673693 0.114331 O\n0.630988 0.354216 0.172659 O\n0.130988 0.672659 0.854216 O\n0.648850 0.373067 0.379640 O\n0.147253 0.899055 0.589162 O\n0.148850 0.879640 0.873067 O\n0.611275 0.892619 0.760265 O\n0.137063 0.880883 0.349647 O\n0.760265 0.611275 0.892619 O\n0.138230 0.865655 0.117230 O\n0.917520 0.256286 0.352446 O\n0.647253 0.089162 0.399055 O\n0.172659 0.630988 0.354216 O\n0.854216 0.130988 0.672659 O\n0.809929 0.809929 0.809929 O\n0.617230 0.365655 0.638230 O\n0.114331 0.689497 0.673693 O\n0.879640 0.873067 0.148850 O\n0.117230 0.138230 0.865655 O\n0.260265 0.392619 0.111275 O\n0.892619 0.760265 0.611275 O\n0.112133 0.391869 0.837872 O\n0.880883 0.349647 0.137063 O\n0.672659 0.854216 0.130988 O\n0.354216 0.172659 0.630988 O\n0.873067 0.148850 0.879640 O\n0.173693 0.189497 0.614331 O\n0.352446 0.917520 0.256286 O\n0.111275 0.260265 0.392619 O\n0.852446 0.756286 0.417520 O\n0.849647 0.380883 0.637063 O\n0.256286 0.352446 0.917520 O\n0.391869 0.837872 0.112133 O\n0.309929 0.309929 0.309929 O\n0.373067 0.379640 0.648850 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Co",
"P",
"O"
],
"chemical_system": "Ca-Co-Na-O-P",
"density": 3.1210175237136464,
"density_atomic": 0.07807119278869075,
"volume": 1178.4116101442087,
"volume_molar": 7.713652814681161,
"formula_full": "Na2 Ca18 Co2 P14 O56",
"formula_reduced": "NaCa9Co(PO4)7",
"formula_anonymous": "ABC7D9E28",
"energy": -697.6026391500001,
"energy_per_atom": -7.582637382065218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.85463915,
"band_gap": 2.7688999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9995905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.616000Z",
"spacegroup": 161
},
{
"id": "mp-1199206",
"created_at": "2022-09-04T14:40:37.349857Z",
"structure_string": "Mg12 S8 O48\n1.0\n7.423175 0.000000 0.000000\n0.000000 9.691147 0.000000\n0.000000 0.000000 12.942460\nMg S O\n12 8 48\ndirect\n0.814407 0.747160 0.750000 Mg\n0.185593 0.252840 0.250000 Mg\n0.814407 0.752840 0.250000 Mg\n0.185593 0.247160 0.750000 Mg\n0.455165 0.525061 0.873664 Mg\n0.544835 0.474939 0.373664 Mg\n0.455165 0.974939 0.126336 Mg\n0.544835 0.025061 0.626336 Mg\n0.544835 0.474939 0.126336 Mg\n0.455165 0.525061 0.626336 Mg\n0.544835 0.025061 0.873664 Mg\n0.455165 0.974939 0.373664 Mg\n0.804303 0.419417 0.750000 S\n0.195697 0.580583 0.250000 S\n0.804303 0.080583 0.250000 S\n0.195697 0.919417 0.750000 S\n0.704272 0.750000 0.500000 S\n0.295728 0.250000 0.000000 S\n0.295728 0.250000 0.500000 S\n0.704272 0.750000 0.000000 S\n0.914772 0.546998 0.750000 O\n0.085228 0.453002 0.250000 O\n0.914772 0.953002 0.250000 O\n0.085228 0.046998 0.750000 O\n0.686365 0.416666 0.843862 O\n0.313635 0.583334 0.343862 O\n0.686365 0.083334 0.156138 O\n0.313635 0.916666 0.656138 O\n0.313635 0.583334 0.156138 O\n0.686365 0.416666 0.656138 O\n0.313635 0.916666 0.843862 O\n0.686365 0.083334 0.343862 O\n0.920322 0.297162 0.750000 O\n0.079678 0.702838 0.250000 O\n0.920322 0.202838 0.250000 O\n0.079678 0.797162 0.750000 O\n0.815201 0.748678 0.592701 O\n0.184799 0.251322 0.092701 O\n0.815201 0.751322 0.407299 O\n0.184799 0.248678 0.907299 O\n0.184799 0.251322 0.407299 O\n0.815201 0.748678 0.907299 O\n0.184799 0.248678 0.592701 O\n0.815201 0.751322 0.092701 O\n0.581437 0.624410 0.497813 O\n0.418563 0.375590 0.997813 O\n0.581437 0.875590 0.502187 O\n0.418563 0.124410 0.002187 O\n0.418563 0.375590 0.502187 O\n0.581437 0.624410 0.002187 O\n0.418563 0.124410 0.497813 O\n0.581437 0.875590 0.997813 O\n0.547904 0.653062 0.750000 O\n0.452096 0.346938 0.250000 O\n0.547904 0.846938 0.250000 O\n0.452096 0.153062 0.750000 O\n0.326768 0.430083 0.750000 O\n0.673232 0.569917 0.250000 O\n0.326768 0.069917 0.250000 O\n0.673232 0.930083 0.750000 O\n0.207900 0.613054 0.931655 O\n0.792100 0.386946 0.431655 O\n0.207900 0.886946 0.068345 O\n0.792100 0.113054 0.568345 O\n0.792100 0.386946 0.068345 O\n0.207900 0.613054 0.568345 O\n0.792100 0.113054 0.931655 O\n0.207900 0.886946 0.431655 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mg",
"S",
"O"
],
"chemical_system": "Mg-O-S",
"density": 2.3473247060248386,
"density_atomic": 0.07303435547461982,
"volume": 931.0686670416457,
"volume_molar": 8.245627309044652,
"formula_full": "Mg12 S8 O48",
"formula_reduced": "Mg3(SO6)2",
"formula_anonymous": "A2B3C12",
"energy": -405.11612883,
"energy_per_atom": -5.957590129852941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.14012883,
"band_gap": 0.0173999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0090912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.316000Z",
"spacegroup": 57
},
{
"id": "mp-559715",
"created_at": "2022-09-04T14:40:32.147755Z",
"structure_string": "Li8 Cd4 P16 O48\n1.0\n9.528296 0.000000 0.000000\n0.000000 9.655575 0.000000\n0.000000 0.000000 10.334208\nLi Cd P O\n8 4 16 48\ndirect\n0.105290 0.497261 0.323360 Li\n0.894710 0.502739 0.676640 Li\n0.894710 0.002739 0.823360 Li\n0.105290 0.997261 0.176640 Li\n0.394710 0.997261 0.176640 Li\n0.605290 0.002739 0.823360 Li\n0.605290 0.502739 0.676640 Li\n0.394710 0.497261 0.323360 Li\n0.250000 0.488463 0.693631 Cd\n0.750000 0.511537 0.306369 Cd\n0.250000 0.988463 0.806369 Cd\n0.750000 0.011537 0.193631 Cd\n0.750000 0.303822 0.900004 P\n0.531531 0.792912 0.388062 P\n0.468469 0.707088 0.888062 P\n0.750000 0.803822 0.599996 P\n0.750000 0.230120 0.484681 P\n0.250000 0.269880 0.984681 P\n0.250000 0.696178 0.099996 P\n0.531531 0.292912 0.111938 P\n0.968469 0.292912 0.111938 P\n0.250000 0.769880 0.515319 P\n0.031531 0.707088 0.888062 P\n0.750000 0.730120 0.015319 P\n0.031531 0.207088 0.611938 P\n0.468469 0.207088 0.611938 P\n0.968469 0.792912 0.388062 P\n0.250000 0.196178 0.400004 P\n0.374986 0.831438 0.428349 O\n0.374986 0.331438 0.071651 O\n0.250000 0.613462 0.508085 O\n0.559756 0.884420 0.272822 O\n0.750000 0.886538 0.008085 O\n0.451583 0.362066 0.623043 O\n0.451583 0.862066 0.876957 O\n0.750000 0.899411 0.714167 O\n0.874986 0.668562 0.928349 O\n0.951583 0.637934 0.376957 O\n0.881678 0.850126 0.510690 O\n0.750000 0.161893 0.356080 O\n0.048417 0.362066 0.623043 O\n0.059756 0.615580 0.772822 O\n0.048417 0.862066 0.876957 O\n0.250000 0.338107 0.856080 O\n0.625014 0.668562 0.928349 O\n0.059756 0.115580 0.727178 O\n0.750000 0.386538 0.491915 O\n0.118322 0.149874 0.489310 O\n0.125014 0.331438 0.071651 O\n0.940244 0.384420 0.227178 O\n0.625014 0.168562 0.571651 O\n0.250000 0.100589 0.285833 O\n0.381678 0.649874 0.010690 O\n0.951583 0.137934 0.123043 O\n0.881678 0.350126 0.989310 O\n0.750000 0.649943 0.620403 O\n0.559756 0.384420 0.227178 O\n0.940244 0.884420 0.272822 O\n0.250000 0.838107 0.643920 O\n0.250000 0.600589 0.214167 O\n0.548417 0.637934 0.376957 O\n0.381678 0.149874 0.489310 O\n0.250000 0.113462 0.991915 O\n0.125014 0.831438 0.428349 O\n0.750000 0.661893 0.143920 O\n0.440244 0.115580 0.727178 O\n0.118322 0.649874 0.010690 O\n0.874986 0.168562 0.571651 O\n0.750000 0.149943 0.879597 O\n0.618322 0.850126 0.510690 O\n0.440244 0.615580 0.772822 O\n0.250000 0.350057 0.379597 O\n0.250000 0.850057 0.120403 O\n0.618322 0.350126 0.989310 O\n0.750000 0.399411 0.785833 O\n0.548417 0.137934 0.123043 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-Li-O-P",
"density": 3.089146015779801,
"density_atomic": 0.07993611036978081,
"volume": 950.75929574791,
"volume_molar": 7.5336925103583985,
"formula_full": "Li8 Cd4 P16 O48",
"formula_reduced": "Li2Cd(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -538.8457390799999,
"energy_per_atom": -7.090075514210525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.86973908,
"band_gap": 4.4478,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.923000Z",
"spacegroup": 62
},
{
"id": "mp-1233360",
"created_at": "2022-09-04T14:40:32.163035Z",
"structure_string": "Ca1 Sm4 Mo4 O14\n1.0\n6.676554 0.007961 3.859819\n2.238530 6.356758 3.850727\n0.054831 0.027024 7.622910\nCa Sm Mo O\n1 4 4 14\ndirect\n0.118068 0.153123 0.092023 Ca\n0.521768 0.997054 0.520955 Sm\n0.481080 0.524546 0.496711 Sm\n0.503884 0.495294 -0.000673 Sm\n-0.000295 0.453196 0.506427 Sm\n0.990849 0.979969 0.992023 Mo\n0.996435 0.985408 0.519268 Mo\n0.528567 0.988555 -0.000069 Mo\n0.984316 0.546795 0.994858 Mo\n0.673727 0.069087 0.681047 O\n0.097416 0.679668 0.663024 O\n0.908037 0.328257 0.345805 O\n0.655033 0.664269 0.096584 O\n0.376473 0.366052 0.385321 O\n0.903439 0.347276 0.892958 O\n0.097747 0.068872 0.654800 O\n0.343948 0.914576 0.908339 O\n0.345036 0.342340 0.908622 O\n0.091194 0.651796 0.111837 O\n0.624866 0.631050 0.616984 O\n0.325959 0.909543 0.316237 O\n0.897006 0.946061 0.336329 O\n0.660448 0.082216 0.085592 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O-Sm",
"density": 6.450739998607563,
"density_atomic": 0.07152075730471949,
"volume": 321.58496171966965,
"volume_molar": 8.420130025108966,
"formula_full": "Ca1 Sm4 Mo4 O14",
"formula_reduced": "CaSm4(Mo2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -196.24626032,
"energy_per_atom": -8.532446100869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.82026032,
"band_gap": 1.2814000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.763000Z",
"spacegroup": 1
},
{
"id": "mp-775796",
"created_at": "2022-09-04T14:40:32.185098Z",
"structure_string": "Li4 Ti6 Nb2 O16\n1.0\n2.984358 -5.169059 0.000000\n2.984358 5.169059 0.000000\n0.000000 0.000000 9.846613\nLi Ti Nb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.898305 Li\n0.000000 0.000000 0.993797 Li\n0.000000 0.000000 0.493797 Li\n0.666667 0.333333 0.398305 Li\n0.659917 0.829958 0.215706 Ti\n0.340083 0.170042 0.715706 Ti\n0.829958 0.170042 0.715706 Ti\n0.170042 0.829958 0.215706 Ti\n0.170042 0.340083 0.215706 Ti\n0.829958 0.659917 0.715706 Ti\n0.333333 0.666667 0.488567 Nb\n0.666667 0.333333 0.988567 Nb\n0.163364 0.836636 0.598727 O\n0.035752 0.517876 0.338356 O\n0.333333 0.666667 0.103753 O\n0.000000 0.000000 0.310695 O\n0.000000 0.000000 0.810695 O\n0.163364 0.326728 0.598727 O\n0.482124 0.964248 0.338356 O\n0.482124 0.517876 0.338356 O\n0.326728 0.163364 0.098727 O\n0.673272 0.836636 0.598727 O\n0.517876 0.482124 0.838356 O\n0.517876 0.035752 0.838356 O\n0.666667 0.333333 0.603753 O\n0.836636 0.673272 0.098727 O\n0.964248 0.482124 0.838356 O\n0.836636 0.163364 0.098727 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Ti",
"density": 4.136502100808271,
"density_atomic": 0.09216770165210317,
"volume": 303.7940568995524,
"volume_molar": 6.533894902501978,
"formula_full": "Li4 Ti6 Nb2 O16",
"formula_reduced": "Li2Ti3NbO8",
"formula_anonymous": "AB2C3D8",
"energy": -240.00889483,
"energy_per_atom": -8.57174624392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.01689483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6206033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.097000Z",
"spacegroup": 186
},
{
"id": "mp-862335",
"created_at": "2022-09-04T14:40:32.201519Z",
"structure_string": "Li1 As1 Rh2\n1.0\n0.000000 2.973384 2.973384\n2.973384 0.000000 2.973384\n2.973384 2.973384 0.000000\nLi As Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"As",
"Rh"
],
"chemical_system": "As-Li-Rh",
"density": 9.085861442766824,
"density_atomic": 0.07608113716810622,
"volume": 52.57544969604937,
"volume_molar": 7.915418964747713,
"formula_full": "Li1 As1 Rh2",
"formula_reduced": "LiAsRh2",
"formula_anonymous": "ABC2",
"energy": -23.45791644,
"energy_per_atom": -5.86447911,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.45791644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.682000Z",
"spacegroup": 225
},
{
"id": "mp-973853",
"created_at": "2022-09-04T14:40:37.445117Z",
"structure_string": "Pa3 Tc1\n1.0\n0.000000 3.530900 3.530900\n3.530900 0.000000 3.530900\n3.530900 3.530900 0.000000\nPa Tc\n3 1\ndirect\n0.250000 0.250000 0.250000 Pa\n0.750000 0.750000 0.750000 Pa\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pa",
"Tc"
],
"chemical_system": "Pa-Tc",
"density": 14.92101705323415,
"density_atomic": 0.045433243449899664,
"volume": 88.041260017258,
"volume_molar": 13.254921512792194,
"formula_full": "Pa3 Tc1",
"formula_reduced": "Pa3Tc",
"formula_anonymous": "AB3",
"energy": -38.41049748,
"energy_per_atom": -9.60262437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.41049748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.185000Z",
"spacegroup": 225
},
{
"id": "mp-26066",
"created_at": "2022-09-04T14:40:37.475600Z",
"structure_string": "Mn24 P4 O48\n1.0\n-4.763735 4.763735 9.498303\n4.763735 -4.763735 9.498303\n4.763735 4.763735 -9.498303\nMn P O\n24 4 48\ndirect\n0.979840 0.979840 0.459679 Mn\n0.875000 0.625000 0.750000 Mn\n0.599688 0.875000 0.224688 Mn\n0.020160 0.479840 0.000000 Mn\n0.375000 0.625000 0.250000 Mn\n0.229840 0.729840 0.959679 Mn\n0.270160 0.229840 0.500000 Mn\n0.729840 0.770160 0.500000 Mn\n0.479840 0.020160 0.000000 Mn\n0.520160 0.520160 0.540321 Mn\n0.125000 0.349688 0.724688 Mn\n0.650312 0.375000 0.775312 Mn\n0.875000 0.125000 0.250000 Mn\n0.150312 0.375000 0.275312 Mn\n0.375000 0.125000 0.250000 Mn\n0.375000 0.625000 0.750000 Mn\n0.125000 0.849688 0.224688 Mn\n0.375000 0.125000 0.750000 Mn\n0.625000 0.900312 0.775312 Mn\n0.625000 0.400312 0.275312 Mn\n0.770160 0.270160 0.040321 Mn\n0.099688 0.875000 0.724688 Mn\n0.875000 0.625000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.168959 0.144523 0.673377 O\n0.081041 0.254418 0.475564 O\n0.555089 0.531903 0.738742 O\n0.468097 0.206839 0.023186 O\n0.694911 0.933653 0.476814 O\n0.712731 0.398677 0.518570 O\n0.504418 0.831041 0.975564 O\n0.305838 0.619892 0.518570 O\n0.944162 0.962731 0.814054 O\n0.566347 0.805089 0.523186 O\n0.183653 0.444911 0.976814 O\n0.880108 0.194162 0.481430 O\n0.245582 0.418959 0.524436 O\n0.894523 0.721146 0.475564 O\n0.971146 0.644523 0.975564 O\n0.745582 0.221146 0.826623 O\n0.055089 0.316347 0.023186 O\n0.212731 0.694162 0.314054 O\n0.394523 0.918959 0.173377 O\n0.355477 0.331041 0.326623 O\n0.956839 0.433653 0.238742 O\n0.581041 0.105477 0.826623 O\n0.293161 0.031903 0.976814 O\n0.004418 0.028854 0.673377 O\n0.648677 0.462731 0.018570 O\n0.793161 0.816347 0.261258 O\n0.471146 0.495582 0.326623 O\n0.369892 0.351323 0.814054 O\n0.869892 0.055838 0.018570 O\n0.380108 0.898677 0.685946 O\n0.281903 0.043161 0.476814 O\n0.683653 0.706839 0.738742 O\n0.668959 0.995582 0.024436 O\n0.066347 0.543161 0.761258 O\n0.778854 0.605477 0.524436 O\n0.444162 0.630108 0.981430 O\n0.855477 0.528854 0.024436 O\n0.148677 0.130108 0.185946 O\n0.537269 0.555838 0.185946 O\n0.456839 0.218097 0.523186 O\n0.601323 0.119892 0.314054 O\n0.101323 0.787269 0.481430 O\n0.805838 0.287269 0.685946 O\n0.278854 0.754418 0.173377 O\n0.194911 0.718097 0.761258 O\n0.968097 0.944911 0.261258 O\n0.781903 0.305089 0.238742 O\n0.037269 0.851323 0.981430 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 4.257108393542534,
"density_atomic": 0.08814798574186693,
"volume": 862.1864624627821,
"volume_molar": 6.831852945154381,
"formula_full": "Mn24 P4 O48",
"formula_reduced": "Mn6PO12",
"formula_anonymous": "AB6C12",
"energy": -634.70411369,
"energy_per_atom": -8.351369916973685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.69611369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0010473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.414000Z",
"spacegroup": 142
},
{
"id": "mp-557918",
"created_at": "2022-09-04T14:40:37.497403Z",
"structure_string": "K2 Ga2 As4 O14\n1.0\n6.389178 0.000000 0.000000\n-1.535030 6.298426 0.000000\n-2.006906 -1.466297 7.975779\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.375088 0.191146 0.724882 Ga\n0.624912 0.808854 0.275118 Ga\n0.825247 0.033791 0.689699 As\n0.482454 0.745789 0.834723 As\n0.174753 0.966209 0.310301 As\n0.517546 0.254211 0.165277 As\n0.230760 0.115907 0.147292 O\n0.309241 0.875321 0.721649 O\n0.573968 0.498874 0.287350 O\n0.909377 0.802682 0.218790 O\n0.690759 0.124679 0.278351 O\n0.769240 0.884093 0.852708 O\n0.334726 0.788345 0.330159 O\n0.445145 0.737167 0.028884 O\n0.426032 0.501126 0.712650 O\n0.207203 0.152935 0.479863 O\n0.792797 0.847065 0.520137 O\n0.090623 0.197318 0.781210 O\n0.554855 0.262833 0.971116 O\n0.665274 0.211655 0.669841 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ga",
"As",
"O"
],
"chemical_system": "As-Ga-K-O",
"density": 3.8353502947879274,
"density_atomic": 0.06854449014856043,
"volume": 320.9594228845839,
"volume_molar": 8.785740103906043,
"formula_full": "K2 Ga2 As4 O14",
"formula_reduced": "KGaAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -138.92119417,
"energy_per_atom": -6.314599735000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.30319417,
"band_gap": 2.6826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.387000Z",
"spacegroup": 2
},
{
"id": "mp-1203895",
"created_at": "2022-09-04T14:40:37.529316Z",
"structure_string": "K2 Mo4 H58 C18 O22\n1.0\n8.435220 0.000000 0.000000\n2.632924 9.786257 0.000000\n1.552030 4.441744 14.601616\nK Mo H C O\n2 4 58 18 22\ndirect\n0.944368 0.967985 0.653289 K\n0.055632 0.032015 0.346711 K\n0.409018 0.018934 0.720179 Mo\n0.590982 0.981066 0.279821 Mo\n0.302709 0.732029 0.806351 Mo\n0.697291 0.267971 0.193649 Mo\n0.171848 0.157387 0.535408 H\n0.828152 0.842613 0.464592 H\n0.750568 0.356960 0.772028 H\n0.249432 0.643040 0.227972 H\n0.639855 0.207744 0.718389 H\n0.360145 0.792256 0.281611 H\n0.909104 0.341380 0.686410 H\n0.090896 0.658620 0.313590 H\n0.703380 0.436813 0.653984 H\n0.296620 0.563187 0.346016 H\n0.369867 0.262378 0.880998 H\n0.630133 0.737622 0.119002 H\n0.381832 0.074227 0.917208 H\n0.618168 0.925773 0.082792 H\n0.564455 0.137556 0.886703 H\n0.435545 0.862444 0.113297 H\n0.091991 0.367122 0.414375 H\n0.908009 0.632878 0.585625 H\n0.905106 0.317055 0.414616 H\n0.094894 0.682945 0.585384 H\n0.953012 0.362059 0.511287 H\n0.046988 0.637941 0.488713 H\n0.286418 0.378197 0.522496 H\n0.713582 0.621803 0.477504 H\n0.291655 0.365290 0.641775 H\n0.708345 0.634710 0.358225 H\n0.475118 0.304704 0.582122 H\n0.524882 0.695296 0.417878 H\n0.161421 0.979632 0.919795 H\n0.838579 0.020368 0.080205 H\n0.056289 0.137064 0.836984 H\n0.943711 0.862936 0.163016 H\n0.973380 0.983003 0.874580 H\n0.026620 0.016997 0.125420 H\n0.654939 0.863907 0.903514 H\n0.345061 0.136093 0.096486 H\n0.592267 0.700703 0.953016 H\n0.407733 0.299297 0.046984 H\n0.692718 0.732548 0.842663 H\n0.307282 0.267452 0.157337 H\n0.532856 0.777355 0.603098 H\n0.467144 0.222645 0.396902 H\n0.339791 0.746964 0.585924 H\n0.660209 0.253036 0.414076 H\n0.383541 0.917942 0.531355 H\n0.616459 0.082058 0.468645 H\n0.146481 0.664554 0.061652 H\n0.853519 0.335446 0.938348 H\n0.353549 0.570738 0.047989 H\n0.646451 0.429262 0.952011 H\n0.298630 0.761716 0.011211 H\n0.701370 0.238284 0.988789 H\n0.145391 0.469216 0.790107 H\n0.854609 0.530784 0.209893 H\n0.053252 0.548147 0.878334 H\n0.946748 0.451853 0.121666 H\n0.939088 0.577203 0.778631 H\n0.060912 0.422797 0.221369 H\n0.778884 0.343520 0.703147 C\n0.221116 0.656480 0.296853 C\n0.434146 0.159160 0.869853 C\n0.565854 0.840840 0.130147 C\n0.004707 0.309378 0.458059 C\n0.995293 0.690622 0.541941 C\n0.341759 0.312380 0.588550 C\n0.658241 0.687620 0.411450 C\n0.088093 0.019404 0.857329 C\n0.911907 0.980596 0.142671 C\n0.605736 0.782917 0.888383 C\n0.394264 0.217083 0.111617 C\n0.400697 0.826387 0.593653 C\n0.599303 0.173613 0.406347 C\n0.256254 0.665362 0.016055 C\n0.743746 0.334638 0.983945 C\n0.061429 0.564961 0.803704 C\n0.938571 0.435039 0.196296 C\n0.611511 0.963380 0.684707 O\n0.388489 0.036620 0.315293 O\n0.418993 0.168075 0.776774 O\n0.581007 0.831925 0.223226 O\n0.308607 0.174623 0.610979 O\n0.691393 0.825377 0.389021 O\n0.173149 0.969153 0.784203 O\n0.826851 0.030847 0.215797 O\n0.449322 0.848603 0.847658 O\n0.550678 0.151397 0.152342 O\n0.328549 0.873447 0.670280 O\n0.671451 0.126553 0.329720 O\n0.472811 0.601575 0.790732 O\n0.527189 0.398425 0.209268 O\n0.214282 0.662261 0.929956 O\n0.785718 0.337739 0.070044 O\n0.119300 0.688895 0.757494 O\n0.880700 0.311105 0.242506 O\n0.753239 0.211824 0.697974 O\n0.246761 0.788176 0.302026 O\n0.081123 0.161050 0.497197 O\n0.918877 0.838950 0.502803 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"K",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-Mo-O",
"density": 1.4996920368860571,
"density_atomic": 0.08628183753275265,
"volume": 1205.3521688214107,
"volume_molar": 6.979615794244055,
"formula_full": "K2 Mo4 H58 C18 O22",
"formula_reduced": "KMo2H29C9O11",
"formula_anonymous": "AB2C9D11E29",
"energy": -589.1731991400001,
"energy_per_atom": -5.665126914807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.25119914,
"band_gap": 2.6207000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1121222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.023000Z",
"spacegroup": 2
}
]
}