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=1713",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=1711",
"results": [
{
"id": "mp-1097404",
"created_at": "2022-09-04T14:45:30.712617Z",
"structure_string": "Ta2 Mn1 Mo1\n1.0\n-4.582138 5.383578 7.570022\n4.582138 -5.383578 7.570022\n4.582138 5.383578 -7.570022\nTa Mn Mo\n2 1 1\ndirect\n0.000000 0.253417 0.253417 Ta\n0.000000 0.746583 0.746583 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"Mo"
],
"chemical_system": "Mn-Mo-Ta",
"density": 1.1399311495923248,
"density_atomic": 0.005355051896167694,
"volume": 746.9582139554188,
"volume_molar": 112.45718765694322,
"formula_full": "Ta2 Mn1 Mo1",
"formula_reduced": "Ta2MnMo",
"formula_anonymous": "ABC2",
"energy": -26.23519152,
"energy_per_atom": -6.55879788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.23519152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3389845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.977000Z",
"spacegroup": 71
},
{
"id": "mp-1222189",
"created_at": "2022-09-04T14:45:38.001577Z",
"structure_string": "Mn28 Si32 Mo16\n1.0\n0.000000 -4.858794 0.000000\n-12.823050 0.000000 0.000000\n0.000000 0.000000 -15.359256\nMn Si Mo\n28 32 16\ndirect\n0.750000 0.189922 0.250896 Mn\n0.750000 0.689922 0.249104 Mn\n0.250000 0.810078 0.749104 Mn\n0.250000 0.310078 0.750896 Mn\n0.010229 0.136381 0.822530 Mn\n0.489771 0.636381 0.677470 Mn\n0.510229 0.863619 0.177470 Mn\n0.989771 0.363619 0.322530 Mn\n0.989771 0.863619 0.177470 Mn\n0.510229 0.363619 0.322530 Mn\n0.489771 0.136381 0.822530 Mn\n0.010229 0.636381 0.677470 Mn\n0.750000 0.365347 0.154691 Mn\n0.750000 0.865347 0.345309 Mn\n0.250000 0.634653 0.845309 Mn\n0.250000 0.134653 0.654691 Mn\n0.995628 0.439497 0.879470 Mn\n0.504372 0.939497 0.620530 Mn\n0.495628 0.560503 0.120530 Mn\n0.004372 0.060503 0.379470 Mn\n0.004372 0.560503 0.120530 Mn\n0.495628 0.060503 0.379470 Mn\n0.504372 0.439497 0.879470 Mn\n0.995628 0.939497 0.620530 Mn\n0.750000 0.373132 0.497224 Mn\n0.750000 0.873132 0.002776 Mn\n0.250000 0.626868 0.502776 Mn\n0.250000 0.126868 0.997224 Mn\n0.750000 0.448012 0.018195 Si\n0.750000 0.948012 0.481805 Si\n0.250000 0.551988 0.981805 Si\n0.250000 0.051988 0.518195 Si\n0.750000 0.088167 0.697797 Si\n0.750000 0.588167 0.802203 Si\n0.250000 0.911833 0.302203 Si\n0.250000 0.411833 0.197797 Si\n0.750000 0.225771 0.397689 Si\n0.750000 0.725771 0.102311 Si\n0.250000 0.774229 0.602311 Si\n0.250000 0.274229 0.897689 Si\n0.750000 0.055063 0.934439 Si\n0.750000 0.555063 0.565561 Si\n0.250000 0.944937 0.065561 Si\n0.250000 0.444937 0.434439 Si\n0.750000 0.004444 0.251649 Si\n0.750000 0.504444 0.248351 Si\n0.250000 0.995556 0.748351 Si\n0.250000 0.495556 0.751649 Si\n0.997512 0.282682 0.620858 Si\n0.502488 0.782682 0.879142 Si\n0.497512 0.717318 0.379142 Si\n0.002488 0.217318 0.120858 Si\n0.002488 0.717318 0.379142 Si\n0.497512 0.217318 0.120858 Si\n0.502488 0.282682 0.620858 Si\n0.997512 0.782682 0.879142 Si\n0.750000 0.291812 0.805561 Si\n0.750000 0.791812 0.694439 Si\n0.250000 0.708188 0.194439 Si\n0.250000 0.208188 0.305561 Si\n0.750000 0.432612 0.696290 Mo\n0.750000 0.932612 0.803710 Mo\n0.250000 0.567388 0.303710 Mo\n0.250000 0.067388 0.196290 Mo\n0.750000 0.133588 0.541897 Mo\n0.750000 0.633588 0.958103 Mo\n0.250000 0.866412 0.458103 Mo\n0.250000 0.366412 0.041897 Mo\n0.750000 0.253918 0.973609 Mo\n0.750000 0.753918 0.526391 Mo\n0.250000 0.746082 0.026391 Mo\n0.250000 0.246082 0.473609 Mo\n0.750000 0.043707 0.092804 Mo\n0.750000 0.543707 0.407196 Mo\n0.250000 0.956293 0.907196 Mo\n0.250000 0.456293 0.592804 Mo\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Mo"
],
"chemical_system": "Mn-Mo-Si",
"density": 6.892437669663395,
"density_atomic": 0.07941884943774062,
"volume": 956.9516624586612,
"volume_molar": 7.582760015581665,
"formula_full": "Mn28 Si32 Mo16",
"formula_reduced": "Mn7(Si2Mo)4",
"formula_anonymous": "A4B7C8",
"energy": -634.64641148,
"energy_per_atom": -8.35061067736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.91841148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.8483883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.623000Z",
"spacegroup": 62
},
{
"id": "mp-1211554",
"created_at": "2022-09-04T14:47:08.004337Z",
"structure_string": "Mn24 Si32 Mo20\n1.0\n0.000000 -4.860249 0.000000\n-12.930461 0.000000 0.000000\n0.000000 0.000000 -15.459549\nMn Si Mo\n24 32 20\ndirect\n0.990686 0.637477 0.822387 Mn\n0.009314 0.362523 0.177613 Mn\n0.009314 0.862523 0.322387 Mn\n0.490686 0.362523 0.177613 Mn\n0.990686 0.137477 0.677613 Mn\n0.509314 0.637477 0.822387 Mn\n0.509314 0.137477 0.677613 Mn\n0.490686 0.862523 0.322387 Mn\n0.750000 0.633295 0.655680 Mn\n0.250000 0.366705 0.344320 Mn\n0.250000 0.866705 0.155680 Mn\n0.750000 0.133295 0.844320 Mn\n0.750000 0.811104 0.749270 Mn\n0.250000 0.188896 0.250729 Mn\n0.250000 0.688896 0.249271 Mn\n0.750000 0.311104 0.750730 Mn\n0.496009 0.940105 0.879499 Mn\n0.503991 0.059895 0.120501 Mn\n0.503991 0.559895 0.379499 Mn\n0.996009 0.059895 0.120501 Mn\n0.496009 0.440105 0.620501 Mn\n0.003991 0.940105 0.879499 Mn\n0.003991 0.440105 0.620501 Mn\n0.996009 0.559895 0.379499 Mn\n0.750000 0.914833 0.198184 Si\n0.250000 0.085167 0.801816 Si\n0.250000 0.585167 0.698184 Si\n0.750000 0.414833 0.301816 Si\n0.750000 0.995503 0.751578 Si\n0.250000 0.004497 0.248422 Si\n0.250000 0.504497 0.251578 Si\n0.750000 0.495503 0.748422 Si\n0.750000 0.707094 0.306650 Si\n0.250000 0.292906 0.693350 Si\n0.250000 0.792906 0.806650 Si\n0.750000 0.207094 0.193350 Si\n0.750000 0.945180 0.433002 Si\n0.250000 0.054820 0.566998 Si\n0.250000 0.554820 0.933002 Si\n0.750000 0.445180 0.066998 Si\n0.002309 0.780008 0.622350 Si\n0.997691 0.219992 0.377650 Si\n0.997691 0.719992 0.122350 Si\n0.502309 0.219992 0.377650 Si\n0.002309 0.280008 0.877650 Si\n0.497691 0.780008 0.622350 Si\n0.497691 0.280008 0.877650 Si\n0.502309 0.719992 0.122350 Si\n0.750000 0.778417 0.895850 Si\n0.250000 0.221583 0.104150 Si\n0.250000 0.721583 0.395850 Si\n0.750000 0.278417 0.604150 Si\n0.750000 0.551154 0.518044 Si\n0.250000 0.448846 0.481956 Si\n0.250000 0.948846 0.018044 Si\n0.750000 0.051154 0.981956 Si\n0.750000 0.625825 0.996231 Mo\n0.250000 0.374175 0.003769 Mo\n0.250000 0.874175 0.496231 Mo\n0.750000 0.125825 0.503769 Mo\n0.750000 0.368024 0.456909 Mo\n0.250000 0.631976 0.543091 Mo\n0.250000 0.131976 0.956909 Mo\n0.750000 0.868024 0.043091 Mo\n0.750000 0.746600 0.473042 Mo\n0.250000 0.253400 0.526958 Mo\n0.250000 0.753400 0.973042 Mo\n0.750000 0.246600 0.026958 Mo\n0.750000 0.953996 0.594203 Mo\n0.250000 0.046004 0.405797 Mo\n0.250000 0.546004 0.094203 Mo\n0.750000 0.453996 0.905797 Mo\n0.750000 0.568188 0.196864 Mo\n0.250000 0.431812 0.803136 Mo\n0.250000 0.931812 0.696864 Mo\n0.750000 0.068188 0.303136 Mo\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Mo"
],
"chemical_system": "Mn-Mo-Si",
"density": 7.069121280499773,
"density_atomic": 0.07822476080409209,
"volume": 971.5593786261126,
"volume_molar": 7.6985096510323485,
"formula_full": "Mn24 Si32 Mo20",
"formula_reduced": "Mn6Si8Mo5",
"formula_anonymous": "A5B6C8",
"energy": -641.84118831,
"energy_per_atom": -8.445278793552632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.11318831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.933278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.281000Z",
"spacegroup": 62
},
{
"id": "mp-1197207",
"created_at": "2022-09-04T14:41:21.942412Z",
"structure_string": "Mn32 Si32 Mo12\n1.0\n4.839475 0.000000 0.000000\n0.000000 12.765966 0.000000\n0.000000 0.000000 15.233969\nMn Si Mo\n32 32 12\ndirect\n0.987971 0.865162 0.825933 Mn\n0.512029 0.365162 0.674067 Mn\n0.487971 0.134838 0.174067 Mn\n0.012029 0.634838 0.325933 Mn\n0.012029 0.134838 0.174067 Mn\n0.487971 0.634838 0.325933 Mn\n0.512029 0.865162 0.825933 Mn\n0.987971 0.365162 0.674067 Mn\n0.004054 0.560054 0.878435 Mn\n0.495946 0.060054 0.621565 Mn\n0.504054 0.439946 0.121565 Mn\n0.995946 0.939946 0.378435 Mn\n0.995946 0.439946 0.121565 Mn\n0.504054 0.939946 0.378435 Mn\n0.495946 0.560054 0.878435 Mn\n0.004054 0.060054 0.621565 Mn\n0.250000 0.636002 0.156035 Mn\n0.250000 0.136002 0.343965 Mn\n0.750000 0.363998 0.843965 Mn\n0.750000 0.863998 0.656035 Mn\n0.250000 0.952835 0.093447 Mn\n0.250000 0.452835 0.406553 Mn\n0.750000 0.047165 0.906553 Mn\n0.750000 0.547165 0.593447 Mn\n0.250000 0.622365 0.495764 Mn\n0.250000 0.122365 0.004236 Mn\n0.750000 0.377635 0.504236 Mn\n0.750000 0.877635 0.995764 Mn\n0.250000 0.812123 0.248599 Mn\n0.250000 0.312123 0.251401 Mn\n0.750000 0.187877 0.751401 Mn\n0.750000 0.687877 0.748599 Mn\n0.001808 0.713749 0.618636 Si\n0.498192 0.213749 0.881364 Si\n0.501808 0.286251 0.381364 Si\n0.998192 0.786251 0.118636 Si\n0.998192 0.286251 0.381364 Si\n0.501808 0.786251 0.118636 Si\n0.498192 0.713749 0.618636 Si\n0.001808 0.213749 0.881364 Si\n0.250000 0.709514 0.805182 Si\n0.250000 0.209514 0.694818 Si\n0.750000 0.290486 0.194818 Si\n0.750000 0.790486 0.305182 Si\n0.250000 0.911171 0.698719 Si\n0.250000 0.411171 0.801281 Si\n0.750000 0.088829 0.301281 Si\n0.750000 0.588829 0.198719 Si\n0.250000 0.551890 0.017890 Si\n0.250000 0.051890 0.482110 Si\n0.750000 0.448110 0.982110 Si\n0.750000 0.948110 0.517890 Si\n0.250000 0.948891 0.939652 Si\n0.250000 0.448891 0.560348 Si\n0.750000 0.051109 0.060348 Si\n0.750000 0.551109 0.439652 Si\n0.250000 0.774375 0.397296 Si\n0.250000 0.274375 0.102704 Si\n0.750000 0.225625 0.602704 Si\n0.750000 0.725625 0.897296 Si\n0.250000 0.995225 0.247217 Si\n0.250000 0.495225 0.252783 Si\n0.750000 0.004775 0.752783 Si\n0.750000 0.504775 0.747217 Si\n0.250000 0.566378 0.695975 Mo\n0.250000 0.066378 0.804025 Mo\n0.750000 0.433622 0.304025 Mo\n0.750000 0.933622 0.195975 Mo\n0.250000 0.865218 0.542296 Mo\n0.250000 0.365218 0.957704 Mo\n0.750000 0.134782 0.457704 Mo\n0.750000 0.634782 0.042296 Mo\n0.250000 0.747697 0.971939 Mo\n0.250000 0.247697 0.528061 Mo\n0.750000 0.252303 0.028061 Mo\n0.750000 0.752303 0.471939 Mo\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Mo"
],
"chemical_system": "Mn-Mo-Si",
"density": 6.718693806773166,
"density_atomic": 0.08075112670150321,
"volume": 941.1633385740145,
"volume_molar": 7.457655398742438,
"formula_full": "Mn32 Si32 Mo12",
"formula_reduced": "Mn8Si8Mo3",
"formula_anonymous": "A3B8C8",
"energy": -627.0458218299999,
"energy_per_atom": -8.250602918815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.31782183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0523561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.155000Z",
"spacegroup": 62
},
{
"id": "mp-1221757",
"created_at": "2022-09-04T14:39:19.349298Z",
"structure_string": "Mn6 Si3 Mo3\n1.0\n2.378258 4.016543 0.000000\n-2.378258 4.016543 0.000000\n0.000000 0.337189 7.763481\nMn Si Mo\n6 3 3\ndirect\n0.989197 0.989197 0.494777 Mn\n0.009288 0.009288 0.008259 Mn\n0.817280 0.817280 0.250416 Mn\n0.812618 0.334165 0.256587 Mn\n0.334165 0.812618 0.256587 Mn\n0.182532 0.182532 0.729622 Mn\n0.178204 0.674259 0.764505 Si\n0.674259 0.178204 0.764505 Si\n0.314979 0.314979 0.408136 Si\n0.686723 0.686723 0.565813 Mo\n0.672730 0.672730 0.938238 Mo\n0.328298 0.328298 0.062629 Mo\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Mo"
],
"chemical_system": "Mn-Mo-Si",
"density": 7.856075508714144,
"density_atomic": 0.08090649157368215,
"volume": 148.3193717412837,
"volume_molar": 7.443334450506473,
"formula_full": "Mn6 Si3 Mo3",
"formula_reduced": "Mn2SiMo",
"formula_anonymous": "ABC2",
"energy": -106.07548683,
"energy_per_atom": -8.8396239025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.07548683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.266000Z",
"spacegroup": 8
},
{
"id": "mp-1105059",
"created_at": "2022-09-04T14:45:15.276120Z",
"structure_string": "Mn1 Mo6 Se8\n1.0\n4.635252 -4.828914 0.000000\n4.635252 4.828914 0.000000\n-0.395415 0.000000 6.681887\nMn Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.225163 0.547957 0.417891 Mo\n0.774837 0.452043 0.582109 Mo\n0.417891 0.225163 0.547957 Mo\n0.582109 0.774837 0.452043 Mo\n0.547957 0.417891 0.225163 Mo\n0.452043 0.582109 0.774837 Mo\n0.127939 0.366520 0.748518 Se\n0.872061 0.633480 0.251482 Se\n0.214008 0.214008 0.214008 Se\n0.785992 0.785992 0.785992 Se\n0.366520 0.748518 0.127939 Se\n0.633480 0.251482 0.872061 Se\n0.748518 0.127939 0.366520 Se\n0.251482 0.872061 0.633480 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"Se"
],
"chemical_system": "Mn-Mo-Se",
"density": 7.007212715119238,
"density_atomic": 0.05014634862591749,
"volume": 299.12447089412694,
"volume_molar": 12.009131123233038,
"formula_full": "Mn1 Mo6 Se8",
"formula_reduced": "Mn(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -112.76062791,
"energy_per_atom": -7.5173751939999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.98462791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2034558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.655000Z",
"spacegroup": 148
},
{
"id": "mp-1097644",
"created_at": "2022-09-04T14:42:54.960648Z",
"structure_string": "Mn2 Mo1 Rh1\n1.0\n-5.217053 5.411584 8.832742\n5.217053 -5.411584 8.832742\n5.217053 5.411584 -8.832742\nMn Mo Rh\n2 1 1\ndirect\n0.000000 0.276444 0.276444 Mn\n0.000000 0.723556 0.723556 Mn\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"Rh"
],
"chemical_system": "Mn-Mo-Rh",
"density": 0.5139382135056615,
"density_atomic": 0.00401009630035087,
"volume": 997.4822798270488,
"volume_molar": 150.1744673681049,
"formula_full": "Mn2 Mo1 Rh1",
"formula_reduced": "Mn2MoRh",
"formula_anonymous": "ABC2",
"energy": -22.53613712,
"energy_per_atom": -5.63403428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.53613712,
"band_gap": 0.1095999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9998057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.011000Z",
"spacegroup": 71
},
{
"id": "mp-18302",
"created_at": "2022-09-04T14:47:41.310054Z",
"structure_string": "Mn4 Mo2 P24\n1.0\n2.868291 8.000395 0.000000\n-2.868291 8.000395 0.000000\n0.000000 4.622217 9.525201\nMn Mo P\n4 2 24\ndirect\n0.372221 0.988690 0.454389 Mn\n0.011310 0.627779 0.045611 Mn\n0.627779 0.011310 0.545611 Mn\n0.988690 0.372221 0.954389 Mn\n0.304902 0.695098 0.250000 Mo\n0.695098 0.304902 0.750000 Mo\n0.596804 0.948887 0.075538 P\n0.051113 0.403196 0.424462 P\n0.403196 0.051113 0.924462 P\n0.948887 0.596804 0.575538 P\n0.578636 0.299214 0.166134 P\n0.700786 0.421364 0.333866 P\n0.975499 0.328964 0.760014 P\n0.671036 0.024501 0.739986 P\n0.024501 0.671036 0.239986 P\n0.328964 0.975499 0.260014 P\n0.010477 0.922712 0.926017 P\n0.077288 0.989523 0.573983 P\n0.989523 0.077288 0.073983 P\n0.922712 0.010477 0.426017 P\n0.332221 0.435209 0.502992 P\n0.564791 0.667779 0.997008 P\n0.667779 0.564791 0.497008 P\n0.435209 0.332221 0.002992 P\n0.997063 0.647241 0.835274 P\n0.352759 0.002937 0.664726 P\n0.002937 0.352759 0.164726 P\n0.647241 0.997063 0.335274 P\n0.299214 0.578636 0.666134 P\n0.421364 0.700786 0.833866 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"P"
],
"chemical_system": "Mn-Mo-P",
"density": 4.387258511307773,
"density_atomic": 0.06862501781615384,
"volume": 437.1583564520141,
"volume_molar": 8.775430523214277,
"formula_full": "Mn4 Mo2 P24",
"formula_reduced": "Mn2MoP12",
"formula_anonymous": "AB2C12",
"energy": -198.86402906,
"energy_per_atom": -6.628800968666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.86402906,
"band_gap": 0.1193000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.383000Z",
"spacegroup": 15
},
{
"id": "mp-1210673",
"created_at": "2022-09-04T14:48:28.462837Z",
"structure_string": "Mn6 Mo6 P7\n1.0\n4.692320 -8.127337 0.000000\n4.692320 8.127337 0.000000\n0.000000 0.000000 3.309572\nMn Mo P\n6 6 7\ndirect\n0.808666 0.794972 0.500000 Mn\n0.986306 0.191334 0.500000 Mn\n0.205028 0.013694 0.500000 Mn\n0.741332 0.982909 0.000000 Mn\n0.241577 0.258668 0.000000 Mn\n0.017091 0.758423 0.000000 Mn\n0.490687 0.622416 0.000000 Mo\n0.131729 0.509313 0.000000 Mo\n0.377584 0.868271 0.000000 Mo\n0.858068 0.492619 0.500000 Mo\n0.634551 0.141932 0.500000 Mo\n0.507381 0.365449 0.500000 Mo\n0.720178 0.570123 0.000000 P\n0.849945 0.279822 0.000000 P\n0.429877 0.150055 0.000000 P\n0.560910 0.841031 0.500000 P\n0.280121 0.439090 0.500000 P\n0.158969 0.719879 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"P"
],
"chemical_system": "Mn-Mo-P",
"density": 7.38137010675822,
"density_atomic": 0.07526895415797002,
"volume": 252.42811212872607,
"volume_molar": 8.00082959484343,
"formula_full": "Mn6 Mo6 P7",
"formula_reduced": "Mn6Mo6P7",
"formula_anonymous": "A6B6C7",
"energy": -167.48101207000002,
"energy_per_atom": -8.814790108947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.48101207000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7119558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.330000Z",
"spacegroup": 174
},
{
"id": "mp-1222690",
"created_at": "2022-09-04T14:40:22.382500Z",
"structure_string": "Mn1 Zn3 Mo9 O45\n1.0\n9.907819 0.000000 0.000000\n-2.382885 9.659587 0.000000\n-2.374152 -3.107767 9.222909\nMn Zn Mo O\n1 3 9 45\ndirect\n0.505702 0.504619 0.504286 Mn\n0.895623 0.469490 0.067023 Zn\n0.481811 0.068126 0.908794 Zn\n0.066123 0.888942 0.460632 Zn\n0.292329 0.499470 0.709637 Mo\n0.494754 0.710315 0.292820 Mo\n0.711406 0.293174 0.494987 Mo\n0.647765 0.626602 0.852461 Mo\n0.624487 0.852240 0.647066 Mo\n0.855724 0.649507 0.627067 Mo\n0.353552 0.153923 0.391955 Mo\n0.392146 0.352732 0.154998 Mo\n0.152953 0.390378 0.351517 Mo\n0.787846 0.574043 0.958830 O\n0.568865 0.956048 0.786963 O\n0.964495 0.789848 0.576357 O\n0.221675 0.055492 0.458623 O\n0.464613 0.222440 0.060684 O\n0.056003 0.458222 0.220980 O\n0.475241 0.477431 0.824405 O\n0.473925 0.824417 0.475656 O\n0.829805 0.477669 0.478732 O\n0.532378 0.179258 0.528331 O\n0.530087 0.532042 0.180092 O\n0.178177 0.531300 0.529232 O\n0.627755 0.771769 0.971407 O\n0.769282 0.973903 0.629308 O\n0.975276 0.631552 0.772749 O\n0.358213 0.025981 0.243506 O\n0.243718 0.354063 0.025335 O\n0.023900 0.242448 0.355573 O\n0.817739 0.580496 0.213628 O\n0.576683 0.215322 0.822752 O\n0.214183 0.804630 0.559743 O\n0.014196 0.442534 0.928322 O\n0.424432 0.922985 0.012515 O\n0.926541 0.009579 0.438665 O\n0.768348 0.769268 0.767584 O\n0.241171 0.239818 0.239761 O\n0.279855 0.645773 0.835976 O\n0.645824 0.837860 0.284598 O\n0.838115 0.281166 0.642486 O\n0.713676 0.171128 0.341764 O\n0.343108 0.713577 0.169823 O\n0.169110 0.345052 0.711166 O\n0.177816 0.844412 0.959330 O\n0.816936 0.954092 0.223954 O\n0.951902 0.226011 0.816568 O\n0.666519 0.489180 0.643281 O\n0.487958 0.643514 0.664654 O\n0.646005 0.667284 0.490388 O\n0.338252 0.364134 0.514323 O\n0.520624 0.340375 0.365361 O\n0.365811 0.517546 0.338254 O\n0.061376 0.991968 0.012055 O\n0.790208 0.260154 0.944999 O\n0.260104 0.945445 0.817150 O\n0.941743 0.793249 0.254591 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Zn",
"density": 3.451321983833456,
"density_atomic": 0.06570878660839238,
"volume": 882.6825603349704,
"volume_molar": 9.164894180576525,
"formula_full": "Mn1 Zn3 Mo9 O45",
"formula_reduced": "MnZn3(MoO5)9",
"formula_anonymous": "AB3C9D45",
"energy": -392.88861785,
"energy_per_atom": -6.773941687068966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.48761785,
"band_gap": 0.201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0016253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.877000Z",
"spacegroup": 1
},
{
"id": "mp-1208064",
"created_at": "2022-09-04T14:42:53.068349Z",
"structure_string": "U2 Mn2 Mo8 O32\n1.0\n6.625692 0.000000 0.000000\n0.000000 7.989312 0.000000\n0.000000 7.938639 11.636276\nU Mn Mo O\n2 2 8 32\ndirect\n0.295809 0.500000 0.750000 U\n0.704191 0.500000 0.250000 U\n0.692700 0.000000 0.250000 Mn\n0.307300 0.000000 0.750000 Mn\n0.829515 0.302780 0.910564 Mo\n0.170485 0.697220 0.089436 Mo\n0.829515 0.697220 0.589436 Mo\n0.170485 0.302780 0.410564 Mo\n0.823086 0.812113 0.901364 Mo\n0.176914 0.187887 0.098636 Mo\n0.823086 0.187887 0.598636 Mo\n0.176914 0.812113 0.401364 Mo\n0.846906 0.313519 0.433745 O\n0.153094 0.686481 0.566255 O\n0.846065 0.411586 0.596126 O\n0.153935 0.588414 0.403874 O\n0.841579 0.090030 0.903570 O\n0.158421 0.909970 0.096430 O\n0.940070 0.000000 0.750000 O\n0.059930 0.000000 0.250000 O\n0.298540 0.268033 0.748791 O\n0.701460 0.731967 0.251209 O\n0.433389 0.869826 0.368092 O\n0.566611 0.130174 0.631908 O\n0.153094 0.313519 0.933745 O\n0.846906 0.686481 0.066255 O\n0.298540 0.731967 0.751209 O\n0.701460 0.268033 0.248791 O\n0.844296 0.181888 0.067431 O\n0.155704 0.818112 0.932569 O\n0.569597 0.373753 0.872602 O\n0.430403 0.626247 0.127398 O\n0.566611 0.869826 0.868092 O\n0.433389 0.130174 0.131908 O\n0.158421 0.090030 0.403570 O\n0.841579 0.909970 0.596430 O\n0.940794 0.500000 0.750000 O\n0.059206 0.500000 0.250000 O\n0.569597 0.626247 0.627398 O\n0.430403 0.373753 0.372602 O\n0.846065 0.588414 0.903874 O\n0.153935 0.411586 0.096126 O\n0.844296 0.818112 0.432569 O\n0.155704 0.181888 0.567431 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"U",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-U",
"density": 5.028917511197373,
"density_atomic": 0.07143285984350056,
"volume": 615.9630189299136,
"volume_molar": 8.430490915796556,
"formula_full": "U2 Mn2 Mo8 O32",
"formula_reduced": "UMn(MoO4)4",
"formula_anonymous": "ABC4D16",
"energy": -382.18102762,
"energy_per_atom": -8.68593244590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.24502762,
"band_gap": 0.8658000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8170275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.432000Z",
"spacegroup": 13
},
{
"id": "mp-1211724",
"created_at": "2022-09-04T14:43:53.493049Z",
"structure_string": "Mn8 Tl8 Mo12 O48\n1.0\n11.159842 0.000000 0.000000\n0.000000 11.159842 0.000000\n0.000000 0.000000 11.159842\nMn Tl Mo O\n8 8 12 48\ndirect\n0.335572 0.335572 0.335572 Mn\n0.164428 0.664428 0.835572 Mn\n0.664428 0.835572 0.164428 Mn\n0.835572 0.164428 0.664428 Mn\n0.606005 0.606005 0.606005 Mn\n0.893995 0.393995 0.106005 Mn\n0.393995 0.106005 0.893995 Mn\n0.106005 0.893995 0.393995 Mn\n0.059292 0.059292 0.059292 Tl\n0.440708 0.940708 0.559292 Tl\n0.940708 0.559292 0.440708 Tl\n0.559292 0.440708 0.940708 Tl\n0.824225 0.824225 0.824225 Tl\n0.675775 0.175775 0.324225 Tl\n0.175775 0.324225 0.675775 Tl\n0.324225 0.675775 0.175775 Tl\n0.021831 0.210138 0.376959 Mo\n0.478169 0.789862 0.876959 Mo\n0.978169 0.710138 0.123041 Mo\n0.376959 0.021831 0.210138 Mo\n0.521831 0.289862 0.623041 Mo\n0.876959 0.478169 0.789862 Mo\n0.123041 0.978169 0.710138 Mo\n0.623041 0.521831 0.289862 Mo\n0.210138 0.376959 0.021831 Mo\n0.710138 0.123041 0.978169 Mo\n0.289862 0.623041 0.521831 Mo\n0.789862 0.876959 0.478169 Mo\n0.019246 0.057601 0.321817 O\n0.480754 0.942399 0.821817 O\n0.980754 0.557601 0.178183 O\n0.321817 0.019246 0.057601 O\n0.519246 0.442399 0.678183 O\n0.821817 0.480754 0.942399 O\n0.178183 0.980754 0.557601 O\n0.678183 0.519246 0.442399 O\n0.057601 0.321817 0.019246 O\n0.557601 0.178183 0.980754 O\n0.442399 0.678183 0.519246 O\n0.942399 0.821817 0.480754 O\n0.274986 0.486992 0.438596 O\n0.225014 0.513008 0.938596 O\n0.725014 0.986992 0.061404 O\n0.438596 0.274986 0.486992 O\n0.774986 0.013008 0.561404 O\n0.938596 0.225014 0.513008 O\n0.061404 0.725014 0.986992 O\n0.561404 0.774986 0.013008 O\n0.486992 0.438596 0.274986 O\n0.986992 0.061404 0.725014 O\n0.013008 0.561404 0.774986 O\n0.513008 0.938596 0.225014 O\n0.049328 0.805242 0.231425 O\n0.450672 0.194758 0.731425 O\n0.950672 0.305242 0.268575 O\n0.231425 0.049328 0.805242 O\n0.549328 0.694758 0.768575 O\n0.731425 0.450672 0.194758 O\n0.268575 0.950672 0.305242 O\n0.768575 0.549328 0.694758 O\n0.805242 0.231425 0.049328 O\n0.305242 0.268575 0.950672 O\n0.694758 0.768575 0.549328 O\n0.194758 0.731425 0.450672 O\n0.173185 0.256541 0.406238 O\n0.326815 0.743459 0.906238 O\n0.826815 0.756541 0.093762 O\n0.406238 0.173185 0.256541 O\n0.673185 0.243459 0.593762 O\n0.906238 0.326815 0.743459 O\n0.093762 0.826815 0.756541 O\n0.593762 0.673185 0.243459 O\n0.256541 0.406238 0.173185 O\n0.756541 0.093762 0.826815 O\n0.243459 0.593762 0.673185 O\n0.743459 0.906238 0.326815 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Mn",
"Tl",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Tl",
"density": 4.771595938504202,
"density_atomic": 0.05468137849865404,
"volume": 1389.8698622213906,
"volume_molar": 11.01314730049871,
"formula_full": "Mn8 Tl8 Mo12 O48",
"formula_reduced": "Mn2Tl2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -605.7483395300001,
"energy_per_atom": -7.970372888552633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.00433953,
"band_gap": 2.8053,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0282167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.994000Z",
"spacegroup": 198
}
]
}