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=-spacegroup&page=1724",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=1722",
"results": [
{
"id": "mp-1101336",
"created_at": "2022-09-04T14:39:20.462927Z",
"structure_string": "Tb16 Ce16 O64\n1.0\n10.948472 0.000000 0.000000\n0.000000 10.948472 0.000000\n0.000000 0.000000 10.948472\nTb Ce O\n16 16 64\ndirect\n0.128044 0.625713 0.124064 Tb\n0.124064 0.128044 0.625713 Tb\n0.126648 0.873352 0.373352 Tb\n0.125713 0.375936 0.871956 Tb\n0.374287 0.624064 0.371956 Tb\n0.373352 0.126648 0.873352 Tb\n0.375936 0.871956 0.125713 Tb\n0.371956 0.374287 0.624064 Tb\n0.628044 0.874287 0.875936 Tb\n0.624064 0.371956 0.374287 Tb\n0.626648 0.626648 0.626648 Tb\n0.625713 0.124064 0.128044 Tb\n0.874287 0.875936 0.628044 Tb\n0.873352 0.373352 0.126648 Tb\n0.875936 0.628044 0.874287 Tb\n0.871956 0.125713 0.375936 Tb\n0.124589 0.374450 0.374267 Ce\n0.125733 0.875411 0.874450 Ce\n0.125550 0.625733 0.624589 Ce\n0.124976 0.124976 0.124976 Ce\n0.375024 0.875024 0.624976 Ce\n0.374450 0.374267 0.124589 Ce\n0.374267 0.124589 0.374450 Ce\n0.375411 0.625550 0.874267 Ce\n0.624589 0.125550 0.625733 Ce\n0.625733 0.624589 0.125550 Ce\n0.625550 0.874267 0.375411 Ce\n0.624976 0.375024 0.875024 Ce\n0.875024 0.624976 0.375024 Ce\n0.874450 0.125733 0.875411 Ce\n0.874267 0.375411 0.625550 Ce\n0.875411 0.874450 0.125733 Ce\n0.997293 0.748626 0.249250 O\n0.000291 0.999068 0.247750 O\n0.003142 0.754030 0.999449 O\n0.000813 0.000813 0.000813 O\n0.999585 0.000415 0.500415 O\n0.999449 0.003142 0.754030 O\n0.000932 0.747750 0.499709 O\n0.994787 0.252967 0.750220 O\n0.247033 0.249780 0.494787 O\n0.249780 0.494787 0.247033 O\n0.249162 0.250838 0.749162 O\n0.249250 0.997293 0.748626 O\n0.252250 0.999709 0.499068 O\n0.254030 0.500551 0.996858 O\n0.251374 0.749250 0.502707 O\n0.251240 0.751240 0.748760 O\n0.248760 0.248760 0.248760 O\n0.248626 0.250750 0.002707 O\n0.245970 0.499449 0.496858 O\n0.247750 0.000291 0.999068 O\n0.250750 0.002707 0.248626 O\n0.250838 0.749162 0.249162 O\n0.250220 0.505213 0.747033 O\n0.252967 0.750220 0.994787 O\n0.505213 0.747033 0.250220 O\n0.499187 0.999187 0.500813 O\n0.500415 0.999585 0.000415 O\n0.500551 0.996858 0.254030 O\n0.499068 0.252250 0.999709 O\n0.496858 0.245970 0.499449 O\n0.502707 0.251374 0.749250 O\n0.499709 0.000932 0.747750 O\n0.500291 0.500932 0.752250 O\n0.497293 0.751374 0.750750 O\n0.503142 0.745970 0.000551 O\n0.499449 0.496858 0.245970 O\n0.499585 0.499585 0.499585 O\n0.500813 0.499187 0.999187 O\n0.500932 0.752250 0.500291 O\n0.494787 0.247033 0.249780 O\n0.747033 0.250220 0.505213 O\n0.749780 0.005213 0.752967 O\n0.749162 0.249162 0.250838 O\n0.749250 0.502707 0.251374 O\n0.752250 0.500291 0.500932 O\n0.754030 0.999449 0.003142 O\n0.751374 0.750750 0.497293 O\n0.751240 0.748760 0.251240 O\n0.748760 0.251240 0.751240 O\n0.748626 0.249250 0.997293 O\n0.745970 0.000551 0.503142 O\n0.747750 0.499709 0.000932 O\n0.750750 0.497293 0.751374 O\n0.750838 0.750838 0.750838 O\n0.750220 0.994787 0.252967 O\n0.752967 0.749780 0.005213 O\n0.005213 0.752967 0.749780 O\n0.999068 0.247750 0.000291 O\n0.000415 0.500415 0.999585 O\n0.000551 0.503142 0.745970 O\n0.999187 0.500813 0.499187 O\n0.996858 0.254030 0.500551 O\n0.002707 0.248626 0.250750 O\n0.999709 0.499068 0.252250 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Tb",
"Ce",
"O"
],
"chemical_system": "Ce-O-Tb",
"density": 7.34956722216005,
"density_atomic": 0.0731493879963437,
"volume": 1312.382818634087,
"volume_molar": 8.232660484187525,
"formula_full": "Tb16 Ce16 O64",
"formula_reduced": "TbCeO4",
"formula_anonymous": "ABC4",
"energy": -825.0690672399999,
"energy_per_atom": -8.594469450416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -781.10106724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2334728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.080000Z",
"spacegroup": 198
},
{
"id": "mp-7948",
"created_at": "2022-09-04T14:39:20.895061Z",
"structure_string": "Re4 Si4\n1.0\n4.805225 0.000000 0.000000\n0.000000 4.805225 0.000000\n0.000000 0.000000 4.805225\nRe Si\n4 4\ndirect\n0.865920 0.634080 0.365920 Re\n0.634080 0.365920 0.865920 Re\n0.365920 0.865920 0.634080 Re\n0.134080 0.134080 0.134080 Re\n0.155700 0.344300 0.655700 Si\n0.344300 0.655700 0.155700 Si\n0.655700 0.155700 0.344300 Si\n0.844300 0.844300 0.844300 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"Si"
],
"chemical_system": "Re-Si",
"density": 12.828470403831819,
"density_atomic": 0.07210224766061986,
"volume": 110.95354527164577,
"volume_molar": 8.352223343086042,
"formula_full": "Re4 Si4",
"formula_reduced": "ReSi",
"formula_anonymous": "AB",
"energy": -73.60674811999999,
"energy_per_atom": -9.200843514999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.89074812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.811000Z",
"spacegroup": 198
},
{
"id": "mp-7189",
"created_at": "2022-09-04T14:39:23.345223Z",
"structure_string": "Al4 Pd4\n1.0\n4.908737 0.000000 0.000000\n0.000000 4.908737 0.000000\n0.000000 0.000000 4.908737\nAl Pd\n4 4\ndirect\n0.844263 0.844263 0.844263 Al\n0.655737 0.155737 0.344263 Al\n0.344263 0.655737 0.155737 Al\n0.155737 0.344263 0.655737 Al\n0.147421 0.147421 0.147421 Pd\n0.352579 0.852579 0.647421 Pd\n0.647421 0.352579 0.852579 Pd\n0.852579 0.647421 0.352579 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Pd"
],
"chemical_system": "Al-Pd",
"density": 7.491359435392077,
"density_atomic": 0.06763643282188599,
"volume": 118.2794489039247,
"volume_molar": 8.90369362893328,
"formula_full": "Al4 Pd4",
"formula_reduced": "AlPd",
"formula_anonymous": "AB",
"energy": -43.01400248,
"energy_per_atom": -5.37675031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.01400248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.018186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.040000Z",
"spacegroup": 198
},
{
"id": "mp-10692",
"created_at": "2022-09-04T14:39:24.819343Z",
"structure_string": "Co4 Ge4\n1.0\n4.640132 0.000000 0.000000\n0.000000 4.640132 0.000000\n0.000000 0.000000 4.640132\nCo Ge\n4 4\ndirect\n0.136081 0.136081 0.136081 Co\n0.363919 0.863919 0.636081 Co\n0.636081 0.363919 0.863919 Co\n0.863919 0.636081 0.363919 Co\n0.839507 0.839507 0.839507 Ge\n0.660493 0.160493 0.339507 Ge\n0.339507 0.660493 0.160493 Ge\n0.160493 0.339507 0.660493 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Co",
"Ge"
],
"chemical_system": "Co-Ge",
"density": 8.747531270916985,
"density_atomic": 0.08007537497917941,
"volume": 99.9058699641444,
"volume_molar": 7.520590145929171,
"formula_full": "Co4 Ge4",
"formula_reduced": "CoGe",
"formula_anonymous": "AB",
"energy": -48.61862152,
"energy_per_atom": -6.07732769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.61862152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.976000Z",
"spacegroup": 198
},
{
"id": "mp-1212024",
"created_at": "2022-09-04T14:39:25.278176Z",
"structure_string": "K8 Sc4 Sn4 As12 O48\n1.0\n10.577207 0.000000 0.000000\n0.000000 10.577207 0.000000\n0.000000 0.000000 10.577207\nK Sc Sn As O\n8 4 4 12 48\ndirect\n0.818559 0.818559 0.818559 K\n0.681441 0.181441 0.318559 K\n0.181441 0.318559 0.681441 K\n0.318559 0.681441 0.181441 K\n0.045924 0.045924 0.045924 K\n0.454076 0.954076 0.545924 K\n0.954076 0.545924 0.454076 K\n0.545924 0.454076 0.954076 K\n0.610610 0.610610 0.610610 Sc\n0.889390 0.389390 0.110610 Sc\n0.389390 0.110610 0.889390 Sc\n0.110610 0.889390 0.389390 Sc\n0.337361 0.337361 0.337361 Sn\n0.162639 0.662639 0.837361 Sn\n0.662639 0.837361 0.162639 Sn\n0.837361 0.162639 0.662639 Sn\n0.025887 0.205882 0.378954 As\n0.474113 0.794118 0.878954 As\n0.974113 0.705882 0.121046 As\n0.378954 0.025887 0.205882 As\n0.525887 0.294118 0.621046 As\n0.878954 0.474113 0.794118 As\n0.121046 0.974113 0.705882 As\n0.621046 0.525887 0.294118 As\n0.205882 0.378954 0.025887 As\n0.705882 0.121046 0.974113 As\n0.294118 0.621046 0.525887 As\n0.794118 0.878954 0.474113 As\n0.053371 0.804286 0.220660 O\n0.446629 0.195714 0.720660 O\n0.946629 0.304286 0.279340 O\n0.220660 0.053371 0.804286 O\n0.553371 0.695714 0.779340 O\n0.720660 0.446629 0.195714 O\n0.279340 0.946629 0.304286 O\n0.779340 0.553371 0.695714 O\n0.804286 0.220660 0.053371 O\n0.304286 0.279340 0.946629 O\n0.695714 0.779340 0.553371 O\n0.195714 0.720660 0.446629 O\n0.181611 0.243968 0.409820 O\n0.318389 0.756032 0.909820 O\n0.818389 0.743968 0.090180 O\n0.409820 0.181611 0.243968 O\n0.681611 0.256032 0.590180 O\n0.909820 0.318389 0.756032 O\n0.090180 0.818389 0.743968 O\n0.590180 0.681611 0.256032 O\n0.243968 0.409820 0.181611 O\n0.743968 0.090180 0.818389 O\n0.256032 0.590180 0.681611 O\n0.756032 0.909820 0.318389 O\n0.016359 0.054672 0.324343 O\n0.483641 0.945328 0.824343 O\n0.983641 0.554672 0.175657 O\n0.324343 0.016359 0.054672 O\n0.516359 0.445328 0.675657 O\n0.824343 0.483641 0.945328 O\n0.175657 0.983641 0.554672 O\n0.675657 0.516359 0.445328 O\n0.054672 0.324343 0.016359 O\n0.554672 0.175657 0.983641 O\n0.445328 0.675657 0.516359 O\n0.945328 0.824343 0.483641 O\n0.264270 0.475873 0.456253 O\n0.235730 0.524127 0.956253 O\n0.735730 0.975873 0.043747 O\n0.456253 0.264270 0.475873 O\n0.764270 0.024127 0.543747 O\n0.956253 0.235730 0.524127 O\n0.043747 0.735730 0.975873 O\n0.543747 0.764270 0.024127 O\n0.475873 0.456253 0.264270 O\n0.975873 0.043747 0.735730 O\n0.024127 0.543747 0.764270 O\n0.524127 0.956253 0.235730 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Sc",
"Sn",
"As",
"O"
],
"chemical_system": "As-K-O-Sc-Sn",
"density": 3.696843501721897,
"density_atomic": 0.06422447769289026,
"volume": 1183.3494444815594,
"volume_molar": 9.376706477547048,
"formula_full": "K8 Sc4 Sn4 As12 O48",
"formula_reduced": "K2ScSn(AsO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -512.63513959,
"energy_per_atom": -6.745199205131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.65913959,
"band_gap": 2.5709,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0572963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.761000Z",
"spacegroup": 198
},
{
"id": "mp-1209476",
"created_at": "2022-09-04T14:39:25.851861Z",
"structure_string": "Rb8 Fe8 S12 O48\n1.0\n10.261897 0.000000 0.000000\n0.000000 10.261897 0.000000\n0.000000 0.000000 10.261897\nRb Fe S O\n8 8 12 48\ndirect\n0.048169 0.048169 0.048169 Rb\n0.451831 0.951831 0.548169 Rb\n0.951831 0.548169 0.451831 Rb\n0.548169 0.451831 0.951831 Rb\n0.816613 0.816613 0.816613 Rb\n0.683387 0.183387 0.316613 Rb\n0.183387 0.316613 0.683387 Rb\n0.316613 0.683387 0.183387 Rb\n0.335208 0.335208 0.335208 Fe\n0.164792 0.664792 0.835208 Fe\n0.664792 0.835208 0.164792 Fe\n0.835208 0.164792 0.664792 Fe\n0.598730 0.598730 0.598730 Fe\n0.901270 0.401270 0.098730 Fe\n0.401270 0.098730 0.901270 Fe\n0.098730 0.901270 0.401270 Fe\n0.018108 0.215900 0.375803 S\n0.481892 0.784100 0.875803 S\n0.981892 0.715900 0.124197 S\n0.375803 0.018108 0.215900 S\n0.518108 0.284100 0.624197 S\n0.875803 0.481892 0.784100 S\n0.124197 0.981892 0.715900 S\n0.624197 0.518108 0.284100 S\n0.215900 0.375803 0.018108 S\n0.715900 0.124197 0.981892 S\n0.284100 0.624197 0.518108 S\n0.784100 0.875803 0.481892 S\n0.009229 0.078126 0.330081 O\n0.490771 0.921874 0.830081 O\n0.990771 0.578126 0.169919 O\n0.330081 0.009229 0.078126 O\n0.509229 0.421874 0.669919 O\n0.830081 0.490771 0.921874 O\n0.169919 0.990771 0.578126 O\n0.669919 0.509229 0.421874 O\n0.078126 0.330081 0.009229 O\n0.578126 0.169919 0.990771 O\n0.421874 0.669919 0.509229 O\n0.921874 0.830081 0.490771 O\n0.265422 0.501627 0.442267 O\n0.234578 0.498373 0.942267 O\n0.734578 0.001627 0.057733 O\n0.442267 0.265422 0.501627 O\n0.765422 0.998373 0.557733 O\n0.942267 0.234578 0.498373 O\n0.057733 0.734578 0.001627 O\n0.557733 0.765422 0.998373 O\n0.501627 0.442267 0.265422 O\n0.001627 0.057733 0.734578 O\n0.998373 0.557733 0.765422 O\n0.498373 0.942267 0.234578 O\n0.040891 0.802311 0.224554 O\n0.459109 0.197689 0.724554 O\n0.959109 0.302311 0.275446 O\n0.224554 0.040891 0.802311 O\n0.540891 0.697689 0.775446 O\n0.724554 0.459109 0.197689 O\n0.275446 0.959109 0.302311 O\n0.775446 0.540891 0.697689 O\n0.802311 0.224554 0.040891 O\n0.302311 0.275446 0.959109 O\n0.697689 0.775446 0.540891 O\n0.197689 0.724554 0.459109 O\n0.155441 0.252734 0.402101 O\n0.344559 0.747266 0.902101 O\n0.844559 0.752734 0.097899 O\n0.402101 0.155441 0.252734 O\n0.655441 0.247266 0.597899 O\n0.902101 0.344559 0.747266 O\n0.097899 0.844559 0.752734 O\n0.597899 0.655441 0.247266 O\n0.252734 0.402101 0.155441 O\n0.752734 0.097899 0.844559 O\n0.247266 0.597899 0.655441 O\n0.747266 0.902101 0.344559 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-Rb-S",
"density": 3.5084904176305662,
"density_atomic": 0.07032838402011886,
"volume": 1080.6447646836114,
"volume_molar": 8.562888005897085,
"formula_full": "Rb8 Fe8 S12 O48",
"formula_reduced": "Rb2Fe2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -498.8195289,
"energy_per_atom": -6.563414853947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.7955289,
"band_gap": 3.8348,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.102000Z",
"spacegroup": 198
},
{
"id": "mp-23276",
"created_at": "2022-09-04T14:39:31.786905Z",
"structure_string": "In32 Cl32\n1.0\n12.550948 0.000000 0.000000\n0.000000 12.550948 0.000000\n0.000000 0.000000 12.550948\nIn Cl\n32 32\ndirect\n0.248454 0.222689 0.973501 In\n0.973501 0.248454 0.222689 In\n0.222689 0.973501 0.248454 In\n0.277311 0.026499 0.748454 In\n0.473501 0.251546 0.777311 In\n0.777311 0.473501 0.251546 In\n0.526499 0.751546 0.722689 In\n0.026499 0.748454 0.277311 In\n0.722689 0.526499 0.751546 In\n0.748454 0.277311 0.026499 In\n0.751546 0.722689 0.526499 In\n0.251546 0.777311 0.473501 In\n0.754597 0.776582 0.028339 In\n0.028339 0.754597 0.776582 In\n0.776582 0.028339 0.754597 In\n0.723418 0.971661 0.254597 In\n0.528339 0.745403 0.223418 In\n0.223418 0.528339 0.745403 In\n0.471661 0.245403 0.276582 In\n0.971661 0.254597 0.723418 In\n0.276582 0.471661 0.245403 In\n0.254597 0.723418 0.971661 In\n0.245403 0.276582 0.471661 In\n0.745403 0.223418 0.528339 In\n0.029678 0.029678 0.029678 In\n0.470322 0.970322 0.529678 In\n0.529678 0.470322 0.970322 In\n0.970322 0.529678 0.470322 In\n0.467194 0.467194 0.467194 In\n0.032806 0.532806 0.967194 In\n0.967194 0.032806 0.532806 In\n0.532806 0.967194 0.032806 In\n0.948625 0.003654 0.300890 Cl\n0.300890 0.948625 0.003654 Cl\n0.003654 0.300890 0.948625 Cl\n0.496346 0.699110 0.448625 Cl\n0.800890 0.551375 0.996346 Cl\n0.996346 0.800890 0.551375 Cl\n0.199110 0.051375 0.503654 Cl\n0.699110 0.448625 0.496346 Cl\n0.503654 0.199110 0.051375 Cl\n0.448625 0.496346 0.699110 Cl\n0.051375 0.503654 0.199110 Cl\n0.551375 0.996346 0.800890 Cl\n0.055185 0.989141 0.801148 Cl\n0.801148 0.055185 0.989141 Cl\n0.989141 0.801148 0.055185 Cl\n0.510859 0.198852 0.555185 Cl\n0.301148 0.444815 0.010859 Cl\n0.010859 0.301148 0.444815 Cl\n0.698852 0.944815 0.489141 Cl\n0.198852 0.555185 0.510859 Cl\n0.489141 0.698852 0.944815 Cl\n0.555185 0.510859 0.198852 Cl\n0.944815 0.489141 0.698852 Cl\n0.444815 0.010859 0.301148 Cl\n0.206123 0.206123 0.206123 Cl\n0.293877 0.793877 0.706123 Cl\n0.706123 0.293877 0.793877 Cl\n0.793877 0.706123 0.293877 Cl\n0.798583 0.798583 0.798583 Cl\n0.701417 0.201417 0.298583 Cl\n0.298583 0.701417 0.201417 Cl\n0.201417 0.298583 0.701417 Cl\n",
"nsites": 64,
"nelements": 2,
"elements": [
"In",
"Cl"
],
"chemical_system": "Cl-In",
"density": 4.038728522768305,
"density_atomic": 0.03237057271721448,
"volume": 1977.1043459470575,
"volume_molar": 18.603751044532682,
"formula_full": "In32 Cl32",
"formula_reduced": "InCl",
"formula_anonymous": "AB",
"energy": -218.92718794,
"energy_per_atom": -3.4207373115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.27918794,
"band_gap": 2.12,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.030000Z",
"spacegroup": 198
},
{
"id": "mp-1209719",
"created_at": "2022-09-04T14:39:34.294368Z",
"structure_string": "Rb8 Be12 Ni8 F48\n1.0\n10.113361 0.000000 0.000000\n0.000000 10.113361 0.000000\n0.000000 0.000000 10.113361\nRb Be Ni F\n8 12 8 48\ndirect\n0.048331 0.048331 0.048331 Rb\n0.451669 0.951669 0.548331 Rb\n0.951669 0.548331 0.451669 Rb\n0.548331 0.451669 0.951669 Rb\n0.815613 0.815613 0.815613 Rb\n0.684387 0.184387 0.315613 Rb\n0.184387 0.315613 0.684387 Rb\n0.315613 0.684387 0.184387 Rb\n0.020408 0.213977 0.375654 Be\n0.479592 0.786023 0.875654 Be\n0.979592 0.713977 0.124346 Be\n0.375654 0.020408 0.213977 Be\n0.520408 0.286023 0.624346 Be\n0.875654 0.479592 0.786023 Be\n0.124346 0.979592 0.713977 Be\n0.624346 0.520408 0.286023 Be\n0.213977 0.375654 0.020408 Be\n0.713977 0.124346 0.979592 Be\n0.286023 0.624346 0.520408 Be\n0.786023 0.875654 0.479592 Be\n0.335532 0.335532 0.335532 Ni\n0.164468 0.664468 0.835532 Ni\n0.664468 0.835532 0.164468 Ni\n0.835532 0.164468 0.664468 Ni\n0.599373 0.599373 0.599373 Ni\n0.900627 0.400627 0.099373 Ni\n0.400627 0.099373 0.900627 Ni\n0.099373 0.900627 0.400627 Ni\n0.012403 0.066699 0.330278 F\n0.487597 0.933301 0.830278 F\n0.987597 0.566699 0.169722 F\n0.330278 0.012403 0.066699 F\n0.512403 0.433301 0.669722 F\n0.830278 0.487597 0.933301 F\n0.169722 0.987597 0.566699 F\n0.669722 0.512403 0.433301 F\n0.066699 0.330278 0.012403 F\n0.566699 0.169722 0.987597 F\n0.433301 0.669722 0.512403 F\n0.933301 0.830278 0.487597 F\n0.266169 0.495516 0.436437 F\n0.233831 0.504484 0.936437 F\n0.733831 0.995516 0.063563 F\n0.436437 0.266169 0.495516 F\n0.766169 0.004484 0.563563 F\n0.936437 0.233831 0.504484 F\n0.063563 0.733831 0.995516 F\n0.563563 0.766169 0.004484 F\n0.495516 0.436437 0.266169 F\n0.995516 0.063563 0.733831 F\n0.004484 0.563563 0.766169 F\n0.504484 0.936437 0.233831 F\n0.045964 0.805957 0.230815 F\n0.454036 0.194043 0.730815 F\n0.954036 0.305957 0.269185 F\n0.230815 0.045964 0.805957 F\n0.545964 0.694043 0.769185 F\n0.730815 0.454036 0.194043 F\n0.269185 0.954036 0.305957 F\n0.769185 0.545964 0.694043 F\n0.805957 0.230815 0.045964 F\n0.305957 0.269185 0.954036 F\n0.694043 0.769185 0.545964 F\n0.194043 0.730815 0.454036 F\n0.165194 0.255963 0.401972 F\n0.334806 0.744037 0.901972 F\n0.834806 0.755963 0.098028 F\n0.401972 0.165194 0.255963 F\n0.665194 0.244037 0.598028 F\n0.901972 0.334806 0.744037 F\n0.098028 0.834806 0.755963 F\n0.598028 0.665194 0.244037 F\n0.255963 0.401972 0.165194 F\n0.755963 0.098028 0.834806 F\n0.244037 0.598028 0.665194 F\n0.744037 0.901972 0.334806 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Be",
"Ni",
"F"
],
"chemical_system": "Be-F-Ni-Rb",
"density": 3.4889445356022453,
"density_atomic": 0.07347287985291863,
"volume": 1034.3952782596828,
"volume_molar": 8.196413114683128,
"formula_full": "Rb8 Be12 Ni8 F48",
"formula_reduced": "Rb2Be3Ni2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -425.61896787,
"energy_per_atom": -5.600249577236842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.11496787,
"band_gap": 6.149,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.8187777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.154000Z",
"spacegroup": 198
},
{
"id": "mp-24052",
"created_at": "2022-09-04T14:39:35.389446Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.721441 0.000000 0.000000\n0.000000 6.721441 0.000000\n0.000000 0.000000 6.721441\nCa Mg Ni H\n4 4 4 16\ndirect\n0.673470 0.826530 0.173470 Ca\n0.826530 0.173470 0.673470 Ca\n0.173470 0.673470 0.826530 Ca\n0.326530 0.326530 0.326530 Ca\n0.337975 0.162025 0.837975 Mg\n0.162025 0.837975 0.337975 Mg\n0.837975 0.337975 0.162025 Mg\n0.662025 0.662025 0.662025 Mg\n0.952809 0.547191 0.452809 Ni\n0.547191 0.452809 0.952809 Ni\n0.452809 0.952809 0.547191 Ni\n0.047191 0.047191 0.047191 Ni\n0.449868 0.436032 0.737921 H\n0.949868 0.063968 0.262079 H\n0.550132 0.936032 0.762079 H\n0.063968 0.262079 0.949868 H\n0.762079 0.550132 0.936032 H\n0.262079 0.949868 0.063968 H\n0.436032 0.737921 0.449868 H\n0.737921 0.449868 0.436032 H\n0.936032 0.762079 0.550132 H\n0.563968 0.237921 0.050132 H\n0.237921 0.050132 0.563968 H\n0.050132 0.563968 0.237921 H\n0.910304 0.910304 0.910304 H\n0.589696 0.089696 0.410304 H\n0.410304 0.589696 0.089696 H\n0.089696 0.410304 0.589696 H\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Ni",
"H"
],
"chemical_system": "Ca-H-Mg-Ni",
"density": 2.780323614511511,
"density_atomic": 0.09220847913704788,
"volume": 303.65970962804926,
"volume_molar": 6.531005409003,
"formula_full": "Ca4 Mg4 Ni4 H16",
"formula_reduced": "CaMgNiH4",
"formula_anonymous": "ABCD4",
"energy": -105.98773225,
"energy_per_atom": -3.785276151785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.12373225,
"band_gap": 1.873,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.680000Z",
"spacegroup": 198
},
{
"id": "mp-779116",
"created_at": "2022-09-04T14:39:35.650569Z",
"structure_string": "Li8 Ti12 Sn4 O32\n1.0\n8.785328 0.000000 0.000000\n0.000000 8.785328 0.000000\n0.000000 0.000000 8.785328\nLi Ti Sn O\n8 12 4 32\ndirect\n0.130841 0.869159 0.369159 Li\n0.251599 0.751599 0.748401 Li\n0.248401 0.248401 0.248401 Li\n0.369159 0.130841 0.869159 Li\n0.630841 0.630841 0.630841 Li\n0.751599 0.748401 0.251599 Li\n0.748401 0.251599 0.751599 Li\n0.869159 0.369159 0.130841 Li\n0.128341 0.618436 0.116076 Ti\n0.118436 0.383924 0.871659 Ti\n0.116076 0.128341 0.618436 Ti\n0.383924 0.871659 0.118436 Ti\n0.381564 0.616076 0.371659 Ti\n0.371659 0.381564 0.616076 Ti\n0.628341 0.881564 0.883924 Ti\n0.618436 0.116076 0.128341 Ti\n0.616076 0.371659 0.381564 Ti\n0.883924 0.628341 0.881564 Ti\n0.881564 0.883924 0.628341 Ti\n0.871659 0.118436 0.383924 Ti\n0.985994 0.514006 0.485994 Sn\n0.514006 0.485994 0.985994 Sn\n0.485994 0.985994 0.514006 Sn\n0.014006 0.014006 0.014006 Sn\n0.086967 0.132912 0.392910 O\n0.107090 0.913033 0.632912 O\n0.117030 0.617030 0.882970 O\n0.132912 0.392910 0.086967 O\n0.120340 0.166654 0.840668 O\n0.126896 0.373104 0.626896 O\n0.159332 0.620340 0.333346 O\n0.166654 0.840668 0.120340 O\n0.333346 0.159332 0.620340 O\n0.340668 0.379660 0.833346 O\n0.373104 0.626896 0.126896 O\n0.379660 0.833346 0.340668 O\n0.367088 0.607090 0.586967 O\n0.382970 0.382970 0.382970 O\n0.392910 0.086967 0.132912 O\n0.413033 0.867088 0.892910 O\n0.586967 0.367088 0.607090 O\n0.607090 0.586967 0.367088 O\n0.617030 0.882970 0.117030 O\n0.632912 0.107090 0.913033 O\n0.620340 0.333346 0.159332 O\n0.626896 0.126896 0.373104 O\n0.659332 0.879660 0.666654 O\n0.666654 0.659332 0.879660 O\n0.833346 0.340668 0.379660 O\n0.840668 0.120340 0.166654 O\n0.873104 0.873104 0.873104 O\n0.879660 0.666654 0.659332 O\n0.867088 0.892910 0.413033 O\n0.882970 0.117030 0.617030 O\n0.892910 0.413033 0.867088 O\n0.913033 0.632912 0.107090 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-Ti",
"density": 3.9593033529960175,
"density_atomic": 0.08258745543816098,
"volume": 678.0690808658117,
"volume_molar": 7.291834732103108,
"formula_full": "Li8 Ti12 Sn4 O32",
"formula_reduced": "Li2Ti3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -449.62264086,
"energy_per_atom": -8.028975729642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.63864086,
"band_gap": 1.2185999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0192188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.989000Z",
"spacegroup": 198
},
{
"id": "mp-1195148",
"created_at": "2022-09-04T14:40:00.424813Z",
"structure_string": "Na4 Mn4 H12 C12 O24\n1.0\n9.427800 0.000000 0.000000\n0.000000 9.427800 0.000000\n0.000000 0.000000 9.427800\nNa Mn H C O\n4 4 12 12 24\ndirect\n0.814140 0.685860 0.314140 Na\n0.685860 0.314140 0.814140 Na\n0.185860 0.185860 0.185860 Na\n0.314140 0.814140 0.685860 Na\n0.136363 0.863637 0.363637 Mn\n0.636363 0.636363 0.636363 Mn\n0.363637 0.136363 0.863637 Mn\n0.863637 0.363637 0.136363 Mn\n0.242827 0.531786 0.295404 H\n0.704596 0.742827 0.968214 H\n0.031786 0.204596 0.757173 H\n0.742827 0.968214 0.704596 H\n0.204596 0.757173 0.031786 H\n0.531786 0.295404 0.242827 H\n0.757173 0.031786 0.204596 H\n0.295404 0.242827 0.531786 H\n0.968214 0.704596 0.742827 H\n0.257173 0.468214 0.795404 H\n0.795404 0.257173 0.468214 H\n0.468214 0.795404 0.257173 H\n0.129823 0.536817 0.262565 C\n0.737435 0.629822 0.963183 C\n0.036817 0.237435 0.870178 C\n0.629822 0.963183 0.737435 C\n0.237435 0.870178 0.036817 C\n0.536817 0.262565 0.129823 C\n0.870178 0.036817 0.237435 C\n0.262565 0.129823 0.536817 C\n0.963183 0.737435 0.629822 C\n0.370177 0.463183 0.762565 C\n0.762565 0.370177 0.463183 C\n0.463183 0.762565 0.370177 C\n0.079011 0.425211 0.207635 O\n0.792365 0.579011 0.074789 O\n0.925211 0.292365 0.920989 O\n0.579011 0.074789 0.792365 O\n0.292365 0.920989 0.925211 O\n0.425211 0.207635 0.079011 O\n0.920989 0.925211 0.292365 O\n0.207635 0.079011 0.425211 O\n0.074789 0.792365 0.579011 O\n0.420989 0.574789 0.707635 O\n0.707635 0.420989 0.574789 O\n0.574789 0.707635 0.420989 O\n0.064787 0.652736 0.283563 O\n0.716437 0.564787 0.847264 O\n0.152736 0.216437 0.935213 O\n0.564787 0.847264 0.716437 O\n0.216437 0.935213 0.152736 O\n0.652736 0.283563 0.064787 O\n0.935213 0.152736 0.216437 O\n0.283563 0.064787 0.652736 O\n0.847264 0.716437 0.564787 O\n0.435213 0.347264 0.783563 O\n0.783563 0.435213 0.347264 O\n0.347264 0.783563 0.435213 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Mn",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-Na-O",
"density": 1.6881735931508735,
"density_atomic": 0.06682776616895256,
"volume": 837.9750395729519,
"volume_molar": 9.011435074419442,
"formula_full": "Na4 Mn4 H12 C12 O24",
"formula_reduced": "NaMnH3(CO2)3",
"formula_anonymous": "ABC3D3E6",
"energy": -394.98505251,
"energy_per_atom": -7.053304509107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.82505251,
"band_gap": 3.9508,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0040604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.311000Z",
"spacegroup": 198
},
{
"id": "mp-15077",
"created_at": "2022-09-04T14:39:40.352406Z",
"structure_string": "Ag28 As4 S24\n1.0\n10.647319 0.000000 0.000000\n0.000000 10.647319 0.000000\n0.000000 0.000000 10.647319\nAg As S\n28 4 24\ndirect\n0.149122 0.176989 0.488685 Ag\n0.649122 0.323011 0.511315 Ag\n0.850878 0.676989 0.011315 Ag\n0.323011 0.511315 0.649122 Ag\n0.011315 0.850878 0.676989 Ag\n0.511315 0.649122 0.323011 Ag\n0.176989 0.488685 0.149122 Ag\n0.488685 0.149122 0.176989 Ag\n0.676989 0.011315 0.850878 Ag\n0.823011 0.988685 0.350878 Ag\n0.988685 0.350878 0.823011 Ag\n0.350878 0.823011 0.988685 Ag\n0.256488 0.972003 0.766018 Ag\n0.756488 0.527997 0.233982 Ag\n0.743512 0.472003 0.733982 Ag\n0.527997 0.233982 0.756488 Ag\n0.733982 0.743512 0.472003 Ag\n0.233982 0.756488 0.527997 Ag\n0.972003 0.766018 0.256488 Ag\n0.766018 0.256488 0.972003 Ag\n0.472003 0.733982 0.743512 Ag\n0.027997 0.266018 0.243512 Ag\n0.266018 0.243512 0.027997 Ag\n0.243512 0.027997 0.266018 Ag\n0.602682 0.897318 0.102682 Ag\n0.897318 0.102682 0.602682 Ag\n0.102682 0.602682 0.897318 Ag\n0.397318 0.397318 0.397318 Ag\n0.995529 0.504471 0.495529 As\n0.504471 0.495529 0.995529 As\n0.495529 0.995529 0.504471 As\n0.004471 0.004471 0.004471 As\n0.369536 0.117698 0.616008 S\n0.869536 0.382302 0.383992 S\n0.630464 0.617698 0.883992 S\n0.382302 0.383992 0.869536 S\n0.883992 0.630464 0.617698 S\n0.383992 0.869536 0.382302 S\n0.117698 0.616008 0.369536 S\n0.616008 0.369536 0.117698 S\n0.617698 0.883992 0.630464 S\n0.882302 0.116008 0.130464 S\n0.116008 0.130464 0.882302 S\n0.130464 0.882302 0.116008 S\n0.734632 0.765368 0.234632 S\n0.528123 0.528123 0.528123 S\n0.765368 0.234632 0.734632 S\n0.265368 0.265368 0.265368 S\n0.116706 0.383294 0.616706 S\n0.383294 0.616706 0.116706 S\n0.616706 0.116706 0.383294 S\n0.883294 0.883294 0.883294 S\n0.471877 0.028123 0.971877 S\n0.028123 0.971877 0.471877 S\n0.971877 0.471877 0.028123 S\n0.234632 0.734632 0.765368 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ag",
"As",
"S"
],
"chemical_system": "Ag-As-S",
"density": 5.62606129032458,
"density_atomic": 0.04639457802950005,
"volume": 1207.0375974621934,
"volume_molar": 12.980268418802765,
"formula_full": "Ag28 As4 S24",
"formula_reduced": "Ag7AsS6",
"formula_anonymous": "AB6C7",
"energy": -212.98490159,
"energy_per_atom": -3.803301814107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.91290159,
"band_gap": 0.4317000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.099000Z",
"spacegroup": 198
}
]
}