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=volume&page=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=12140",
"results": [
{
"id": "mp-1203441",
"created_at": "2022-09-04T14:44:15.806326Z",
"structure_string": "Si32 C12 Cl80\n1.0\n5.642104 16.172917 0.000000\n-5.642104 16.172917 0.000000\n0.000000 9.255360 18.624148\nSi C Cl\n32 12 80\ndirect\n0.013095 0.838569 0.700779 Si\n0.161431 0.986905 0.799221 Si\n0.986905 0.161431 0.299221 Si\n0.838569 0.013095 0.200779 Si\n0.097238 0.613982 0.662665 Si\n0.386018 0.902762 0.837335 Si\n0.902762 0.386018 0.337335 Si\n0.613982 0.097238 0.162665 Si\n0.315121 0.440366 0.540025 Si\n0.559634 0.684879 0.959975 Si\n0.684879 0.559634 0.459975 Si\n0.440366 0.315121 0.040025 Si\n0.368064 0.258465 0.476295 Si\n0.741535 0.631936 0.023705 Si\n0.631936 0.741535 0.523705 Si\n0.258465 0.368064 0.976295 Si\n0.313600 0.488845 0.374425 Si\n0.511155 0.686400 0.125575 Si\n0.686400 0.511155 0.625575 Si\n0.488845 0.313600 0.874425 Si\n0.103675 0.562213 0.514782 Si\n0.437787 0.896325 0.985218 Si\n0.896325 0.437787 0.485218 Si\n0.562213 0.103675 0.014782 Si\n0.076521 0.762690 0.545681 Si\n0.237310 0.923479 0.954319 Si\n0.923479 0.237310 0.454319 Si\n0.762690 0.076521 0.045681 Si\n0.817267 0.896594 0.655968 Si\n0.103406 0.182733 0.844032 Si\n0.182733 0.103406 0.344032 Si\n0.896594 0.817267 0.155968 Si\n0.992949 0.792154 0.644419 C\n0.207846 0.007051 0.855581 C\n0.007051 0.207846 0.355581 C\n0.792154 0.992949 0.144419 C\n0.144019 0.599001 0.563832 C\n0.400999 0.855981 0.936168 C\n0.855981 0.400999 0.436168 C\n0.599001 0.144019 0.063832 C\n0.279519 0.427583 0.471001 C\n0.572417 0.720481 0.028999 C\n0.720481 0.572417 0.528999 C\n0.427583 0.279519 0.971001 C\n0.870900 0.030956 0.698614 Cl\n0.969044 0.129100 0.801386 Cl\n0.129100 0.969044 0.301386 Cl\n0.030956 0.870900 0.198614 Cl\n0.177184 0.787065 0.672059 Cl\n0.212935 0.822816 0.827941 Cl\n0.822816 0.212935 0.327941 Cl\n0.787065 0.177184 0.172059 Cl\n0.007609 0.757693 0.806247 Cl\n0.242307 0.992391 0.693753 Cl\n0.992391 0.242307 0.193753 Cl\n0.757693 0.007609 0.306247 Cl\n0.020568 0.555489 0.736962 Cl\n0.444511 0.979432 0.763038 Cl\n0.979432 0.444511 0.263038 Cl\n0.555489 0.020568 0.236962 Cl\n0.255399 0.517451 0.697409 Cl\n0.482549 0.744601 0.802591 Cl\n0.744601 0.482549 0.302591 Cl\n0.517451 0.255399 0.197409 Cl\n0.459648 0.420240 0.507873 Cl\n0.579760 0.540352 0.992127 Cl\n0.540352 0.579760 0.492127 Cl\n0.420240 0.459648 0.007873 Cl\n0.359241 0.301209 0.627409 Cl\n0.698791 0.640759 0.872591 Cl\n0.640759 0.698791 0.372591 Cl\n0.301209 0.359241 0.127409 Cl\n0.364519 0.237493 0.388068 Cl\n0.762507 0.635481 0.111932 Cl\n0.635481 0.762507 0.611932 Cl\n0.237493 0.364519 0.888068 Cl\n0.304060 0.193919 0.561681 Cl\n0.806081 0.695940 0.938319 Cl\n0.695940 0.806081 0.438319 Cl\n0.193919 0.304060 0.061681 Cl\n0.555737 0.130675 0.481247 Cl\n0.869325 0.444263 0.018753 Cl\n0.444263 0.869325 0.518753 Cl\n0.130675 0.555737 0.981247 Cl\n0.253978 0.651450 0.370048 Cl\n0.348550 0.746022 0.129952 Cl\n0.746022 0.348550 0.629952 Cl\n0.651450 0.253978 0.870048 Cl\n0.226025 0.533346 0.303053 Cl\n0.466654 0.773975 0.196947 Cl\n0.773975 0.466654 0.696947 Cl\n0.533346 0.226025 0.803053 Cl\n0.503540 0.361004 0.334009 Cl\n0.638996 0.496460 0.165991 Cl\n0.496460 0.638996 0.665991 Cl\n0.361004 0.503540 0.834009 Cl\n0.983639 0.703877 0.441520 Cl\n0.296123 0.016361 0.058480 Cl\n0.016361 0.296123 0.558480 Cl\n0.703877 0.983639 0.941520 Cl\n0.025882 0.502130 0.583530 Cl\n0.497870 0.974118 0.916470 Cl\n0.974118 0.497870 0.416470 Cl\n0.502130 0.025882 0.083530 Cl\n0.954558 0.903852 0.473103 Cl\n0.096148 0.045442 0.026897 Cl\n0.045442 0.096148 0.526897 Cl\n0.903852 0.954558 0.973103 Cl\n0.214604 0.752423 0.512040 Cl\n0.247577 0.785396 0.987960 Cl\n0.785396 0.247577 0.487960 Cl\n0.752423 0.214604 0.012040 Cl\n0.736292 0.900474 0.761775 Cl\n0.099526 0.263708 0.738225 Cl\n0.263708 0.099526 0.238225 Cl\n0.900474 0.736292 0.261775 Cl\n0.706633 0.081667 0.607716 Cl\n0.918333 0.293367 0.892284 Cl\n0.293367 0.918333 0.392284 Cl\n0.081667 0.706633 0.107716 Cl\n0.796348 0.825678 0.613926 Cl\n0.174322 0.203652 0.886074 Cl\n0.203652 0.174322 0.386074 Cl\n0.825678 0.796348 0.113926 Cl\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Si",
"C",
"Cl"
],
"chemical_system": "C-Cl-Si",
"density": 1.8951548917815804,
"density_atomic": 0.03648260410335067,
"volume": 3398.8801799543544,
"volume_molar": 16.506882959725203,
"formula_full": "Si32 C12 Cl80",
"formula_reduced": "Si8C3Cl20",
"formula_anonymous": "A3B8C20",
"energy": -602.63831155,
"energy_per_atom": -4.859986383467742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.51831155,
"band_gap": 4.6567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2867103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.930000Z",
"spacegroup": 15
},
{
"id": "mp-1212599",
"created_at": "2022-09-04T14:39:42.144370Z",
"structure_string": "K16 Ba8 Nb16 S88\n1.0\n0.000000 -12.918541 0.000000\n-14.806217 0.000000 1.261401\n0.040003 0.000000 -17.779246\nK Ba Nb S\n16 8 16 88\ndirect\n0.877267 0.890632 0.933064 K\n0.122733 0.109368 0.066936 K\n0.377267 0.109368 0.566936 K\n0.622733 0.890632 0.433064 K\n0.947472 0.852371 0.590128 K\n0.052528 0.147629 0.409872 K\n0.447472 0.147629 0.909872 K\n0.552528 0.852371 0.090128 K\n0.735760 0.670343 0.761248 K\n0.264240 0.329657 0.238752 K\n0.235760 0.329657 0.738752 K\n0.764240 0.670343 0.261248 K\n0.250732 0.859429 0.715233 K\n0.749268 0.140571 0.284767 K\n0.750732 0.140571 0.784767 K\n0.249268 0.859429 0.215233 K\n0.385940 0.617953 0.896068 Ba\n0.614060 0.382047 0.103932 Ba\n0.885940 0.382047 0.603932 Ba\n0.114060 0.617953 0.396068 Ba\n0.929729 0.348597 0.927504 Ba\n0.070271 0.651403 0.072496 Ba\n0.429729 0.651403 0.572496 Ba\n0.570271 0.348597 0.427504 Ba\n0.569949 0.405804 0.665420 Nb\n0.430051 0.594196 0.334580 Nb\n0.069949 0.594196 0.834580 Nb\n0.930051 0.405804 0.165420 Nb\n0.614095 0.380819 0.859558 Nb\n0.385905 0.619181 0.140442 Nb\n0.114095 0.619181 0.640442 Nb\n0.885905 0.380819 0.359558 Nb\n0.537728 0.853189 0.855723 Nb\n0.462272 0.146811 0.144277 Nb\n0.037728 0.146811 0.644277 Nb\n0.962272 0.853189 0.355723 Nb\n0.547289 0.900409 0.665222 Nb\n0.452711 0.099591 0.334778 Nb\n0.047289 0.099591 0.834778 Nb\n0.952711 0.900409 0.165222 Nb\n0.606598 0.508430 0.961797 S\n0.393402 0.491570 0.038203 S\n0.106598 0.491570 0.538203 S\n0.893402 0.508430 0.461797 S\n0.940285 0.673433 0.920847 S\n0.059715 0.326567 0.079153 S\n0.440285 0.326567 0.579153 S\n0.559715 0.673433 0.420847 S\n0.648529 0.493818 0.583741 S\n0.351471 0.506182 0.416259 S\n0.148529 0.506182 0.916259 S\n0.851471 0.493818 0.083741 S\n0.497224 0.760868 0.731144 S\n0.502776 0.239132 0.268856 S\n0.997224 0.239132 0.768856 S\n0.002776 0.760868 0.231144 S\n0.424897 0.927921 0.954920 S\n0.575103 0.072079 0.045080 S\n0.924897 0.072079 0.545080 S\n0.075103 0.927921 0.454920 S\n0.924696 0.496300 0.789330 S\n0.075304 0.503700 0.210670 S\n0.424696 0.503700 0.710670 S\n0.575304 0.496300 0.289330 S\n0.421628 0.743247 0.404668 S\n0.578372 0.256753 0.595332 S\n0.921628 0.256753 0.095332 S\n0.078372 0.743247 0.904668 S\n0.984233 0.703118 0.721619 S\n0.015767 0.296882 0.278381 S\n0.484233 0.296882 0.778381 S\n0.515767 0.703118 0.221619 S\n0.425726 0.883095 0.573661 S\n0.574274 0.116905 0.426339 S\n0.925726 0.116905 0.926339 S\n0.074274 0.883095 0.073661 S\n0.606095 0.742433 0.919253 S\n0.393905 0.257567 0.080747 S\n0.106095 0.257567 0.580747 S\n0.893905 0.742433 0.419253 S\n0.734891 0.507448 0.892255 S\n0.265109 0.492552 0.107745 S\n0.234891 0.492552 0.607745 S\n0.765109 0.507448 0.392255 S\n0.718610 0.350024 0.739093 S\n0.281390 0.649976 0.260907 S\n0.218610 0.649976 0.760907 S\n0.781390 0.350024 0.239093 S\n0.659980 0.980000 0.883329 S\n0.340020 0.020000 0.116671 S\n0.159980 0.020000 0.616671 S\n0.840020 0.980000 0.383329 S\n0.466553 0.936296 0.292995 S\n0.533447 0.063704 0.707005 S\n0.966553 0.063704 0.207005 S\n0.033447 0.936296 0.792995 S\n0.349059 0.835860 0.880244 S\n0.650941 0.164140 0.119756 S\n0.849059 0.164140 0.619756 S\n0.150941 0.835860 0.380244 S\n0.694017 0.898704 0.784446 S\n0.305983 0.101296 0.215554 S\n0.194017 0.101296 0.715554 S\n0.805983 0.898704 0.284446 S\n0.688999 0.802966 0.612181 S\n0.311001 0.197034 0.387819 S\n0.188999 0.197034 0.887819 S\n0.811001 0.802966 0.112181 S\n0.924454 0.631553 0.624956 S\n0.075546 0.368447 0.375044 S\n0.424454 0.368447 0.875044 S\n0.575546 0.631553 0.124956 S\n0.441862 0.982213 0.768800 S\n0.558138 0.017787 0.231200 S\n0.941862 0.017787 0.731200 S\n0.058138 0.982213 0.268800 S\n0.704192 0.939753 0.596162 S\n0.295808 0.060247 0.403838 S\n0.204192 0.060247 0.903838 S\n0.795808 0.939753 0.096162 S\n0.680416 0.275590 0.932072 S\n0.319584 0.724410 0.067928 S\n0.180416 0.724410 0.567928 S\n0.819584 0.275590 0.432072 S\n0.558176 0.524480 0.776266 S\n0.441824 0.475520 0.223734 S\n0.058176 0.475520 0.723734 S\n0.941824 0.524480 0.276266 S\n",
"nsites": 128,
"nelements": 4,
"elements": [
"K",
"Ba",
"Nb",
"S"
],
"chemical_system": "Ba-K-Nb-S",
"density": 2.94613301385931,
"density_atomic": 0.037646300831869206,
"volume": 3400.0684575001465,
"volume_molar": 15.996633472423406,
"formula_full": "K16 Ba8 Nb16 S88",
"formula_reduced": "K2BaNb2S11",
"formula_anonymous": "AB2C2D11",
"energy": -725.27238199,
"energy_per_atom": -5.666190484296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.00838199,
"band_gap": 0.9735999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.582000Z",
"spacegroup": 14
},
{
"id": "mp-733678",
"created_at": "2022-09-04T14:42:20.905604Z",
"structure_string": "Mo24 P2 O92\n1.0\n0.000000 11.935577 11.935577\n11.935577 0.000000 11.935577\n11.935577 11.935577 0.000000\nMo P O\n24 2 92\ndirect\n0.995777 0.218957 0.995777 Mo\n0.218957 0.995777 0.995777 Mo\n0.460511 0.254223 0.031043 Mo\n0.254223 0.460511 0.031043 Mo\n0.995777 0.218957 0.789489 Mo\n0.218957 0.995777 0.789489 Mo\n0.460511 0.254223 0.254223 Mo\n0.254223 0.460511 0.254223 Mo\n0.254223 0.031043 0.254223 Mo\n0.031043 0.254223 0.254223 Mo\n0.789489 0.995777 0.218957 Mo\n0.995777 0.789489 0.218957 Mo\n0.254223 0.031043 0.460511 Mo\n0.031043 0.254223 0.460511 Mo\n0.789489 0.995777 0.995777 Mo\n0.995777 0.789489 0.995777 Mo\n0.789489 0.218957 0.995777 Mo\n0.218957 0.789489 0.995777 Mo\n0.254223 0.254223 0.031043 Mo\n0.254223 0.254223 0.460511 Mo\n0.460511 0.031043 0.254223 Mo\n0.031043 0.460511 0.254223 Mo\n0.995777 0.995777 0.218957 Mo\n0.995777 0.995777 0.789489 Mo\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 P\n0.678400 0.007501 0.007501 O\n0.007501 0.678400 0.007501 O\n0.943403 0.242499 0.242499 O\n0.242499 0.943403 0.242499 O\n0.678400 0.007501 0.306597 O\n0.007501 0.678400 0.306597 O\n0.943403 0.242499 0.571600 O\n0.242499 0.943403 0.571600 O\n0.571600 0.242499 0.242499 O\n0.242499 0.571600 0.242499 O\n0.306597 0.007501 0.007501 O\n0.007501 0.306597 0.007501 O\n0.571600 0.242499 0.943403 O\n0.242499 0.571600 0.943403 O\n0.306597 0.007501 0.678400 O\n0.007501 0.306597 0.678400 O\n0.678400 0.306597 0.007501 O\n0.306597 0.678400 0.007501 O\n0.242499 0.242499 0.943403 O\n0.242499 0.242499 0.571600 O\n0.571600 0.943403 0.242499 O\n0.943403 0.571600 0.242499 O\n0.007501 0.007501 0.306597 O\n0.007501 0.007501 0.678400 O\n0.857599 0.857599 0.015860 O\n0.981057 0.234140 0.392401 O\n0.234140 0.981057 0.392401 O\n0.857599 0.857599 0.268943 O\n0.392401 0.392401 0.234140 O\n0.268943 0.015860 0.857599 O\n0.015860 0.268943 0.857599 O\n0.392401 0.392401 0.981057 O\n0.775130 0.971499 0.126686 O\n0.971499 0.775130 0.126686 O\n0.123314 0.123314 0.278501 O\n0.123314 0.123314 0.474870 O\n0.474870 0.278501 0.123314 O\n0.278501 0.474870 0.123314 O\n0.126686 0.126686 0.971499 O\n0.126686 0.126686 0.775130 O\n0.775130 0.126686 0.971499 O\n0.126686 0.775130 0.971499 O\n0.123314 0.278501 0.123314 O\n0.278501 0.123314 0.123314 O\n0.775130 0.126686 0.126686 O\n0.126686 0.775130 0.126686 O\n0.123314 0.278501 0.474870 O\n0.278501 0.123314 0.474870 O\n0.474870 0.123314 0.278501 O\n0.123314 0.474870 0.278501 O\n0.126686 0.971499 0.126686 O\n0.971499 0.126686 0.126686 O\n0.474870 0.123314 0.123314 O\n0.123314 0.474870 0.123314 O\n0.126686 0.971499 0.775130 O\n0.971499 0.126686 0.775130 O\n0.857599 0.015860 0.857599 O\n0.015860 0.857599 0.857599 O\n0.981057 0.392401 0.234140 O\n0.392401 0.981057 0.234140 O\n0.857599 0.015860 0.268943 O\n0.015860 0.857599 0.268943 O\n0.981057 0.392401 0.392401 O\n0.392401 0.981057 0.392401 O\n0.392401 0.234140 0.392401 O\n0.234140 0.392401 0.392401 O\n0.268943 0.857599 0.015860 O\n0.857599 0.268943 0.015860 O\n0.392401 0.234140 0.981057 O\n0.234140 0.392401 0.981057 O\n0.268943 0.857599 0.857599 O\n0.857599 0.268943 0.857599 O\n0.962575 0.112275 0.962575 O\n0.112275 0.962575 0.962575 O\n0.287425 0.287425 0.137725 O\n0.287425 0.287425 0.287425 O\n0.287425 0.137725 0.287425 O\n0.137725 0.287425 0.287425 O\n0.962575 0.962575 0.112275 O\n0.962575 0.962575 0.962575 O\n0.001279 0.001279 0.498721 O\n0.751279 0.751279 0.248721 O\n0.248721 0.248721 0.751279 O\n0.498721 0.498721 0.001279 O\n0.498721 0.001279 0.498721 O\n0.001279 0.498721 0.498721 O\n0.248721 0.751279 0.248721 O\n0.751279 0.248721 0.248721 O\n0.498721 0.001279 0.001279 O\n0.001279 0.498721 0.001279 O\n0.248721 0.751279 0.751279 O\n0.751279 0.248721 0.751279 O\n",
"nsites": 118,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 1.8733488181516882,
"density_atomic": 0.03469938319420539,
"volume": 3400.63681649838,
"volume_molar": 17.35518100219622,
"formula_full": "Mo24 P2 O92",
"formula_reduced": "Mo12PO46",
"formula_anonymous": "AB12C46",
"energy": -898.19776543,
"energy_per_atom": -7.611845469745763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.14576543,
"band_gap": 2.9768,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.343203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.780000Z",
"spacegroup": 227
},
{
"id": "mp-1203307",
"created_at": "2022-09-04T14:41:20.517141Z",
"structure_string": "Rb24 U8 Cu48 S60\n1.0\n-9.473791 -9.473791 9.473791\n-9.473791 9.473791 -9.473791\n9.473791 -9.473791 -9.473791\nRb U Cu S\n24 8 48 60\ndirect\n0.091963 0.841963 0.183927 Rb\n0.408037 0.091963 0.250000 Rb\n0.841963 0.658037 0.250000 Rb\n0.658037 0.408037 0.316073 Rb\n0.183927 0.091963 0.841963 Rb\n0.250000 0.408037 0.091963 Rb\n0.250000 0.841963 0.658037 Rb\n0.316073 0.658037 0.408037 Rb\n0.841963 0.183927 0.091963 Rb\n0.091963 0.250000 0.408037 Rb\n0.658037 0.250000 0.841963 Rb\n0.408037 0.316073 0.658037 Rb\n0.908037 0.158037 0.816073 Rb\n0.591963 0.908037 0.750000 Rb\n0.158037 0.341963 0.750000 Rb\n0.341963 0.591963 0.683927 Rb\n0.816073 0.908037 0.158037 Rb\n0.750000 0.591963 0.908037 Rb\n0.750000 0.158037 0.341963 Rb\n0.683927 0.341963 0.591963 Rb\n0.158037 0.816073 0.908037 Rb\n0.908037 0.750000 0.591963 Rb\n0.341963 0.750000 0.158037 Rb\n0.591963 0.683927 0.341963 Rb\n-0.000000 0.500000 -0.000000 U\n0.500000 -0.000000 -0.000000 U\n-0.000000 -0.000000 0.500000 U\n0.500000 0.500000 0.500000 U\n-0.000000 0.500000 0.500000 U\n0.500000 -0.000000 0.500000 U\n0.500000 0.500000 -0.000000 U\n-0.000000 -0.000000 -0.000000 U\n0.135039 0.566885 0.915959 Cu\n0.364961 0.780920 0.931846 Cu\n0.849074 0.933115 0.568154 Cu\n0.650926 0.719080 0.584041 Cu\n0.915959 0.135039 0.566885 Cu\n0.931846 0.364961 0.780920 Cu\n0.568154 0.849074 0.933115 Cu\n0.584041 0.650926 0.719080 Cu\n0.566885 0.915959 0.135039 Cu\n0.780920 0.931846 0.364961 Cu\n0.933115 0.568154 0.849074 Cu\n0.719080 0.584041 0.650926 Cu\n0.864961 0.433115 0.084041 Cu\n0.635039 0.219080 0.068154 Cu\n0.150926 0.066885 0.431846 Cu\n0.349074 0.280920 0.415959 Cu\n0.084041 0.864961 0.433115 Cu\n0.068154 0.635039 0.219080 Cu\n0.431846 0.150926 0.066885 Cu\n0.415959 0.349074 0.280920 Cu\n0.433115 0.084041 0.864961 Cu\n0.219080 0.068154 0.635039 Cu\n0.066885 0.431846 0.150926 Cu\n0.280920 0.415959 0.349074 Cu\n0.066885 0.635039 0.415959 Cu\n0.280920 0.864961 0.431846 Cu\n0.433115 0.349074 0.068154 Cu\n0.219080 0.150926 0.084041 Cu\n0.635039 0.415959 0.066885 Cu\n0.864961 0.431846 0.280920 Cu\n0.349074 0.068154 0.433115 Cu\n0.150926 0.084041 0.219080 Cu\n0.415959 0.066885 0.635039 Cu\n0.431846 0.280920 0.864961 Cu\n0.068154 0.433115 0.349074 Cu\n0.084041 0.219080 0.150926 Cu\n0.933115 0.364961 0.584041 Cu\n0.719080 0.135039 0.568154 Cu\n0.566885 0.650926 0.931846 Cu\n0.780920 0.849074 0.915959 Cu\n0.364961 0.584041 0.933115 Cu\n0.135039 0.568154 0.719080 Cu\n0.650926 0.931846 0.566885 Cu\n0.849074 0.915959 0.780920 Cu\n0.584041 0.933115 0.364961 Cu\n0.568154 0.719080 0.135039 Cu\n0.931846 0.566885 0.650926 Cu\n0.915959 0.780920 0.849074 Cu\n0.838974 0.420577 0.829264 S\n0.661026 0.990290 0.081603 S\n0.908687 0.079423 0.418397 S\n0.591313 0.509710 0.670736 S\n0.829264 0.838974 0.420577 S\n0.081603 0.661026 0.990290 S\n0.418397 0.908687 0.079423 S\n0.670736 0.591313 0.509710 S\n0.420577 0.829264 0.838974 S\n0.990290 0.081603 0.661026 S\n0.079423 0.418397 0.908687 S\n0.509710 0.670736 0.591313 S\n0.161026 0.579423 0.170736 S\n0.338974 0.009710 0.918397 S\n0.091313 0.920577 0.581603 S\n0.408687 0.490290 0.329264 S\n0.170736 0.161026 0.579423 S\n0.918397 0.338974 0.009710 S\n0.581603 0.091313 0.920577 S\n0.329264 0.408687 0.490290 S\n0.579423 0.170736 0.161026 S\n0.009710 0.918397 0.338974 S\n0.920577 0.581603 0.091313 S\n0.490290 0.329264 0.408687 S\n0.920577 0.338974 0.329264 S\n0.490290 0.161026 0.581603 S\n0.579423 0.408687 0.918397 S\n0.009710 0.091313 0.170736 S\n0.338974 0.329264 0.920577 S\n0.161026 0.581603 0.490290 S\n0.408687 0.918397 0.579423 S\n0.091313 0.170736 0.009710 S\n0.329264 0.920577 0.338974 S\n0.581603 0.490290 0.161026 S\n0.918397 0.579423 0.408687 S\n0.170736 0.009710 0.091313 S\n0.079423 0.661026 0.670736 S\n0.509710 0.838974 0.418397 S\n0.420577 0.591313 0.081603 S\n0.990290 0.908687 0.829264 S\n0.661026 0.670736 0.079423 S\n0.838974 0.418397 0.509710 S\n0.591313 0.081603 0.420577 S\n0.908687 0.829264 0.990290 S\n0.670736 0.079423 0.661026 S\n0.418397 0.509710 0.838974 S\n0.081603 0.420577 0.591313 S\n0.829264 0.990290 0.908687 S\n0.250000 0.125000 0.375000 S\n0.750000 0.375000 0.125000 S\n0.375000 0.250000 0.125000 S\n0.125000 0.750000 0.375000 S\n0.125000 0.375000 0.250000 S\n0.375000 0.125000 0.750000 S\n0.750000 0.875000 0.625000 S\n0.250000 0.625000 0.875000 S\n0.625000 0.750000 0.875000 S\n0.875000 0.250000 0.625000 S\n0.875000 0.625000 0.750000 S\n0.625000 0.875000 0.250000 S\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Rb",
"U",
"Cu",
"S"
],
"chemical_system": "Cu-Rb-S-U",
"density": 4.359614438962931,
"density_atomic": 0.04116201680125745,
"volume": 3401.1938889185612,
"volume_molar": 14.630334536513843,
"formula_full": "Rb24 U8 Cu48 S60",
"formula_reduced": "Rb6U2(Cu4S5)3",
"formula_anonymous": "A2B6C12D15",
"energy": -706.56983164,
"energy_per_atom": -5.046927368857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -676.38983164,
"band_gap": 0.4758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.288000Z",
"spacegroup": 230
},
{
"id": "mp-1185597",
"created_at": "2022-09-04T14:45:09.491884Z",
"structure_string": "Mg149 Ga1\n1.0\n13.768887 -7.949475 0.000000\n-0.000000 15.898949 -0.000000\n0.000000 0.000000 15.541426\nMg Ga\n149 1\ndirect\n0.198112 0.000896 0.000000 Mg\n0.802784 0.000896 0.000000 Mg\n0.198112 0.197215 0.000000 Mg\n0.999104 0.197215 0.000000 Mg\n0.399215 0.199608 0.000000 Mg\n0.800392 0.199608 0.000000 Mg\n0.599899 0.199797 0.000000 Mg\n0.199250 0.398499 0.000000 Mg\n0.399485 0.399543 0.000000 Mg\n0.000059 0.399543 0.000000 Mg\n0.599899 0.400101 0.000000 Mg\n0.800203 0.400101 0.000000 Mg\n0.199770 0.599886 0.000000 Mg\n0.400114 0.599886 0.000000 Mg\n0.600457 0.600515 0.000000 Mg\n0.000059 0.600515 0.000000 Mg\n0.800392 0.600785 0.000000 Mg\n0.400114 0.800230 0.000000 Mg\n0.199250 0.800750 0.000000 Mg\n0.601500 0.800750 0.000000 Mg\n0.802784 0.801887 0.000000 Mg\n0.999104 0.801888 0.000000 Mg\n0.399485 0.999941 0.000000 Mg\n0.600457 0.999942 0.000000 Mg\n0.065732 0.131463 0.164720 Mg\n0.868537 0.934268 0.164720 Mg\n0.065732 0.934268 0.164720 Mg\n0.266134 0.332417 0.166085 Mg\n0.066284 0.332417 0.166085 Mg\n0.066284 0.733866 0.166085 Mg\n0.667583 0.733866 0.166085 Mg\n0.266134 0.933716 0.166085 Mg\n0.667583 0.933717 0.166085 Mg\n0.666582 0.133277 0.166447 Mg\n0.466696 0.133278 0.166447 Mg\n0.466696 0.333418 0.166447 Mg\n0.866722 0.333418 0.166447 Mg\n0.866722 0.533303 0.166447 Mg\n0.666582 0.533304 0.166447 Mg\n0.666667 0.333333 0.166595 Mg\n0.466670 0.533329 0.166371 Mg\n0.066658 0.533330 0.166371 Mg\n0.466670 0.933342 0.166371 Mg\n0.266512 0.533025 0.166554 Mg\n0.266512 0.733488 0.166554 Mg\n0.466975 0.733488 0.166554 Mg\n0.866343 0.133656 0.167112 Mg\n0.267313 0.133657 0.167112 Mg\n0.866343 0.732687 0.167112 Mg\n0.000000 0.000000 0.332622 Mg\n0.199414 0.999830 0.333133 Mg\n0.800416 0.999830 0.333133 Mg\n0.000169 0.199584 0.333133 Mg\n0.199414 0.199584 0.333133 Mg\n0.800416 0.800585 0.333133 Mg\n0.000169 0.800586 0.333133 Mg\n0.199924 0.399848 0.333038 Mg\n0.199924 0.800076 0.333038 Mg\n0.600152 0.800076 0.333038 Mg\n0.600270 0.999992 0.333141 Mg\n0.399722 0.999992 0.333141 Mg\n0.399722 0.399730 0.333141 Mg\n0.000008 0.399730 0.333141 Mg\n0.600270 0.600278 0.333141 Mg\n0.000008 0.600277 0.333141 Mg\n0.600031 0.200063 0.333107 Mg\n0.600031 0.399969 0.333107 Mg\n0.799937 0.399969 0.333107 Mg\n0.800052 0.199948 0.333285 Mg\n0.399897 0.199948 0.333285 Mg\n0.800052 0.600104 0.333285 Mg\n0.200048 0.600024 0.333225 Mg\n0.399976 0.600024 0.333225 Mg\n0.399976 0.799951 0.333225 Mg\n0.066502 0.133002 0.500000 Mg\n0.866796 0.133204 0.500000 Mg\n0.266410 0.133204 0.500000 Mg\n0.466693 0.133220 0.500000 Mg\n0.666528 0.133220 0.500000 Mg\n0.066409 0.333039 0.500000 Mg\n0.266631 0.333039 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866781 0.333473 0.500000 Mg\n0.466693 0.333473 0.500000 Mg\n0.866781 0.533307 0.500000 Mg\n0.666528 0.533307 0.500000 Mg\n0.266523 0.533045 0.500000 Mg\n0.066499 0.533250 0.500000 Mg\n0.466750 0.533250 0.500000 Mg\n0.466955 0.733477 0.500000 Mg\n0.266523 0.733478 0.500000 Mg\n0.666961 0.733369 0.500000 Mg\n0.066409 0.733369 0.500000 Mg\n0.866796 0.733591 0.500000 Mg\n0.466750 0.933500 0.500000 Mg\n0.866998 0.933499 0.500000 Mg\n0.066502 0.933499 0.500000 Mg\n0.266631 0.933592 0.500000 Mg\n0.666961 0.933592 0.500000 Mg\n0.200048 0.600024 0.666774 Mg\n0.399976 0.600024 0.666774 Mg\n0.399976 0.799951 0.666774 Mg\n0.800052 0.199948 0.666715 Mg\n0.399897 0.199948 0.666715 Mg\n0.800052 0.600104 0.666715 Mg\n0.600031 0.200063 0.666893 Mg\n0.600031 0.399969 0.666893 Mg\n0.799937 0.399969 0.666893 Mg\n0.600270 0.999992 0.666859 Mg\n0.399722 0.999992 0.666859 Mg\n0.399722 0.399730 0.666859 Mg\n0.000008 0.399730 0.666859 Mg\n0.600270 0.600278 0.666859 Mg\n0.000008 0.600277 0.666859 Mg\n0.199924 0.399848 0.666962 Mg\n0.199924 0.800076 0.666962 Mg\n0.600152 0.800076 0.666962 Mg\n0.199414 0.999830 0.666867 Mg\n0.800416 0.999830 0.666867 Mg\n0.000169 0.199584 0.666867 Mg\n0.199414 0.199584 0.666867 Mg\n0.800416 0.800585 0.666867 Mg\n0.000169 0.800586 0.666867 Mg\n0.000000 0.000000 0.667378 Mg\n0.866343 0.133656 0.832888 Mg\n0.267313 0.133657 0.832888 Mg\n0.866343 0.732687 0.832888 Mg\n0.266512 0.533025 0.833446 Mg\n0.266512 0.733488 0.833446 Mg\n0.466975 0.733488 0.833446 Mg\n0.466670 0.533329 0.833629 Mg\n0.066658 0.533330 0.833629 Mg\n0.466670 0.933342 0.833629 Mg\n0.666667 0.333333 0.833405 Mg\n0.666582 0.133277 0.833552 Mg\n0.466696 0.133278 0.833552 Mg\n0.466696 0.333418 0.833552 Mg\n0.866722 0.333418 0.833552 Mg\n0.866722 0.533303 0.833552 Mg\n0.666582 0.533304 0.833552 Mg\n0.266134 0.332417 0.833915 Mg\n0.066284 0.332417 0.833915 Mg\n0.066284 0.733866 0.833915 Mg\n0.667583 0.733866 0.833915 Mg\n0.266134 0.933716 0.833915 Mg\n0.667583 0.933717 0.833915 Mg\n0.065732 0.131463 0.835280 Mg\n0.868537 0.934268 0.835280 Mg\n0.065732 0.934268 0.835280 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 1.8015851473072235,
"density_atomic": 0.044089293762673856,
"volume": 3402.1864992310334,
"volume_molar": 13.658963993427278,
"formula_full": "Mg149 Ga1",
"formula_reduced": "Mg149Ga",
"formula_anonymous": "AB149",
"energy": -245.82917071,
"energy_per_atom": -1.6388611380666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.82917071,
"band_gap": 0.4813999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.083000Z",
"spacegroup": 187
},
{
"id": "mp-1199984",
"created_at": "2022-09-04T14:46:30.225111Z",
"structure_string": "B44 H44 C16 S4 I40 N4 F4\n1.0\n10.556242 0.000000 -0.575875\n0.000000 17.499633 0.000000\n0.015929 0.000000 18.418701\nB H C S I N F\n44 44 16 4 40 4 4\ndirect\n0.232133 0.860841 0.899095 B\n0.732133 0.639159 0.399095 B\n0.767867 0.139159 0.100905 B\n0.267867 0.360841 0.600905 B\n0.152688 0.817475 0.972263 B\n0.652688 0.682525 0.472263 B\n0.847312 0.182525 0.027737 B\n0.347312 0.317475 0.527737 B\n0.268226 0.784148 0.040242 B\n0.768226 0.715852 0.540242 B\n0.731774 0.215852 0.959758 B\n0.231774 0.284148 0.459758 B\n0.418970 0.812045 0.010482 B\n0.918970 0.687955 0.510482 B\n0.581030 0.187955 0.989518 B\n0.081030 0.312045 0.489518 B\n0.397526 0.858526 0.923092 B\n0.897526 0.641474 0.423092 B\n0.602474 0.141474 0.076908 B\n0.102474 0.358526 0.576908 B\n0.176728 0.765897 0.889489 B\n0.676728 0.734103 0.389489 B\n0.823272 0.234103 0.110511 B\n0.323272 0.265897 0.610511 B\n0.199416 0.718296 0.975878 B\n0.699416 0.781704 0.475878 B\n0.800584 0.281704 0.024122 B\n0.300584 0.218296 0.524122 B\n0.366501 0.715225 0.999702 B\n0.866501 0.784775 0.499702 B\n0.633499 0.284775 0.000298 B\n0.133499 0.215225 0.500298 B\n0.446752 0.761572 0.928244 B\n0.946752 0.738428 0.428244 B\n0.553248 0.238428 0.071756 B\n0.053248 0.261572 0.571756 B\n0.329668 0.791000 0.859399 B\n0.829668 0.709000 0.359399 B\n0.670332 0.209000 0.140601 B\n0.170332 0.291000 0.640601 B\n0.310392 0.702907 0.906640 B\n0.810392 0.797093 0.406640 B\n0.689608 0.297093 0.093360 B\n0.189608 0.202907 0.593360 B\n0.200814 0.969892 0.017189 H\n0.700814 0.530108 0.517189 H\n0.799186 0.030108 0.982811 H\n0.299186 0.469892 0.482811 H\n0.359554 0.974285 0.023651 H\n0.859554 0.525715 0.523651 H\n0.640446 0.025715 0.976349 H\n0.140446 0.474285 0.476349 H\n0.295435 0.098912 0.174040 H\n0.795435 0.401088 0.674040 H\n0.704565 0.901088 0.825960 H\n0.204565 0.598912 0.325960 H\n0.150712 0.078588 0.216255 H\n0.650712 0.421412 0.716255 H\n0.849288 0.921412 0.783745 H\n0.349288 0.578588 0.283745 H\n0.235970 0.001879 0.174193 H\n0.735970 0.498121 0.674193 H\n0.764030 0.998121 0.825807 H\n0.264030 0.501879 0.325807 H\n0.156063 0.988351 0.346947 H\n0.656063 0.511649 0.846947 H\n0.843937 0.011649 0.653053 H\n0.343937 0.488351 0.153053 H\n0.303120 0.946885 0.379024 H\n0.803120 0.553115 0.879024 H\n0.696880 0.053115 0.620976 H\n0.196880 0.446885 0.120976 H\n0.232425 0.917966 0.291923 H\n0.732425 0.582034 0.791923 H\n0.767575 0.082034 0.708077 H\n0.267575 0.417966 0.208077 H\n0.437671 0.940273 0.228174 H\n0.937671 0.559727 0.728174 H\n0.562329 0.059727 0.771826 H\n0.062329 0.440273 0.271826 H\n0.523806 0.971587 0.310169 H\n0.023807 0.528413 0.810169 H\n0.476193 0.028413 0.689831 H\n0.976194 0.471587 0.189831 H\n0.525114 0.029318 0.229773 H\n0.025114 0.470682 0.729773 H\n0.474886 0.970682 0.770227 H\n0.974886 0.529318 0.270227 H\n0.288558 0.870244 0.991171 C\n0.788558 0.629756 0.491171 C\n0.711442 0.129756 0.008829 C\n0.211442 0.370244 0.508829 C\n0.244181 0.055832 0.204421 C\n0.744181 0.444168 0.704421 C\n0.755819 0.944168 0.795579 C\n0.255819 0.555832 0.295579 C\n0.246579 0.965309 0.330443 C\n0.746579 0.534691 0.830443 C\n0.753421 0.034691 0.669557 C\n0.253421 0.465309 0.169557 C\n0.468596 0.989802 0.261003 C\n0.968596 0.510198 0.761003 C\n0.531404 0.010198 0.738997 C\n0.031404 0.489802 0.238997 C\n0.332726 0.041237 0.289451 S\n0.832726 0.458763 0.789451 S\n0.667274 0.958763 0.710549 S\n0.167274 0.541237 0.210549 S\n0.159186 0.961119 0.842775 I\n0.659186 0.538881 0.342775 I\n0.840814 0.038881 0.157225 I\n0.340814 0.461119 0.657225 I\n0.970255 0.858627 0.002932 I\n0.470255 0.641373 0.502932 I\n0.029745 0.141373 0.997068 I\n0.529745 0.358627 0.497068 I\n0.225425 0.787642 0.153509 I\n0.725425 0.712358 0.653509 I\n0.774575 0.212358 0.846491 I\n0.274575 0.287642 0.346491 I\n0.571176 0.853181 0.083051 I\n0.071176 0.646819 0.583051 I\n0.428824 0.146819 0.916949 I\n0.928824 0.353181 0.416949 I\n0.020364 0.740987 0.811824 I\n0.520364 0.759013 0.311824 I\n0.979636 0.259013 0.188176 I\n0.479636 0.240987 0.688176 I\n0.067581 0.630439 0.007352 I\n0.567581 0.869561 0.507352 I\n0.932419 0.369561 0.992648 I\n0.432419 0.130439 0.492648 I\n0.460384 0.625429 0.063224 I\n0.960384 0.874571 0.563224 I\n0.539616 0.374571 0.936776 I\n0.039616 0.125429 0.436776 I\n0.639128 0.734525 0.901059 I\n0.139128 0.765475 0.401059 I\n0.360872 0.265475 0.098941 I\n0.860872 0.234525 0.598941 I\n0.370410 0.796775 0.745325 I\n0.870410 0.703225 0.245325 I\n0.629590 0.203225 0.254675 I\n0.129590 0.296775 0.754675 I\n0.325069 0.593619 0.851847 I\n0.825069 0.906381 0.351847 I\n0.674931 0.406381 0.148153 I\n0.174931 0.093619 0.648153 I\n0.282098 0.940083 0.028961 N\n0.782098 0.559917 0.528961 N\n0.717902 0.059917 0.971039 N\n0.217902 0.440083 0.471039 N\n0.473705 0.918850 0.907389 F\n0.973705 0.581150 0.407389 F\n0.526295 0.081150 0.092611 F\n0.026295 0.418850 0.592611 F\n",
"nsites": 156,
"nelements": 7,
"elements": [
"B",
"H",
"C",
"S",
"I",
"N",
"F"
],
"chemical_system": "B-C-F-H-I-N-S",
"density": 2.951826151305294,
"density_atomic": 0.04584656823302496,
"volume": 3402.65380839623,
"volume_molar": 13.135423199815492,
"formula_full": "B44 H44 C16 S4 I40 N4 F4",
"formula_reduced": "B11H11C4SI10NF",
"formula_anonymous": "ABCD4E10F11G11",
"energy": -771.07338931,
"energy_per_atom": -4.9427781366025645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.60938931,
"band_gap": 2.213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.836000Z",
"spacegroup": 14
},
{
"id": "mp-1206232",
"created_at": "2022-09-04T14:48:10.079041Z",
"structure_string": "Nd2 Cd1 Sb3\n1.0\n9.108975 0.000000 0.000000\n0.000000 9.108975 0.000000\n0.000000 0.000000 41.011323\nNd Cd Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242870 Nd\n0.500000 0.500000 0.757130 Nd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.690898 Sb\n0.500000 0.500000 0.309102 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Sb"
],
"chemical_system": "Cd-Nd-Sb",
"density": 0.37388175674075,
"density_atomic": 0.001763227905478751,
"volume": 3402.8499556731335,
"volume_molar": 341.54069030372284,
"formula_full": "Nd2 Cd1 Sb3",
"formula_reduced": "Nd2CdSb3",
"formula_anonymous": "AB2C3",
"energy": -11.8522232,
"energy_per_atom": -1.9753705333333331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.2762232,
"band_gap": 0.1359000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.1427472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.257000Z",
"spacegroup": 123
},
{
"id": "mp-1185586",
"created_at": "2022-09-04T14:41:11.923449Z",
"structure_string": "Mg149 Be1\n1.0\n13.760530 -7.944650 0.000000\n-0.000000 15.889298 -0.000000\n0.000000 0.000000 15.571817\nMg Be\n149 1\ndirect\n0.194796 0.001186 -0.000000 Mg\n0.806390 0.001186 -0.000000 Mg\n0.998813 0.193610 -0.000000 Mg\n0.194796 0.193610 -0.000000 Mg\n0.800771 0.199229 -0.000000 Mg\n0.398457 0.199229 -0.000000 Mg\n0.599829 0.199658 -0.000000 Mg\n0.198881 0.397762 -0.000000 Mg\n0.398945 0.398973 -0.000000 Mg\n0.000028 0.398973 -0.000000 Mg\n0.800341 0.400171 -0.000000 Mg\n0.599829 0.400171 -0.000000 Mg\n0.400141 0.599859 -0.000000 Mg\n0.199719 0.599859 -0.000000 Mg\n0.000028 0.601055 -0.000000 Mg\n0.601027 0.601055 -0.000000 Mg\n0.800771 0.601544 -0.000000 Mg\n0.400141 0.800281 -0.000000 Mg\n0.198881 0.801120 -0.000000 Mg\n0.602238 0.801120 -0.000000 Mg\n0.998813 0.805203 -0.000000 Mg\n0.806390 0.805203 -0.000000 Mg\n0.601027 0.999972 -0.000000 Mg\n0.398945 0.999972 -0.000000 Mg\n0.064713 0.129424 0.161685 Mg\n0.064713 0.935287 0.161685 Mg\n0.870575 0.935287 0.161685 Mg\n0.265556 0.331634 0.165818 Mg\n0.066078 0.331634 0.165818 Mg\n0.066078 0.734444 0.165818 Mg\n0.668366 0.734444 0.165818 Mg\n0.265556 0.933922 0.165818 Mg\n0.668366 0.933922 0.165818 Mg\n0.266356 0.532712 0.166296 Mg\n0.266356 0.733644 0.166296 Mg\n0.467287 0.733644 0.166296 Mg\n0.466710 0.533290 0.166249 Mg\n0.066580 0.533291 0.166249 Mg\n0.466710 0.933420 0.166249 Mg\n0.466788 0.133370 0.166498 Mg\n0.666581 0.133370 0.166498 Mg\n0.466788 0.333419 0.166498 Mg\n0.866630 0.333419 0.166498 Mg\n0.666581 0.533211 0.166498 Mg\n0.866630 0.533212 0.166498 Mg\n0.666667 0.333333 0.166570 Mg\n0.267470 0.133734 0.167113 Mg\n0.866265 0.133735 0.167113 Mg\n0.866265 0.732530 0.167113 Mg\n0.000000 0.000000 0.331797 Mg\n0.199098 0.999718 0.332545 Mg\n0.800621 0.999719 0.332545 Mg\n0.000281 0.199379 0.332545 Mg\n0.199098 0.199379 0.332545 Mg\n0.800621 0.800902 0.332545 Mg\n0.000281 0.800902 0.332545 Mg\n0.600324 0.999902 0.332955 Mg\n0.399578 0.999902 0.332955 Mg\n0.399578 0.399676 0.332955 Mg\n0.000098 0.399677 0.332955 Mg\n0.600324 0.600421 0.332955 Mg\n0.000098 0.600422 0.332955 Mg\n0.199868 0.399735 0.332957 Mg\n0.199868 0.800133 0.332957 Mg\n0.600265 0.800133 0.332957 Mg\n0.400007 0.599993 0.333101 Mg\n0.199986 0.599993 0.333101 Mg\n0.400007 0.800015 0.333101 Mg\n0.599955 0.199911 0.333147 Mg\n0.800089 0.400045 0.333147 Mg\n0.599955 0.400045 0.333147 Mg\n0.800130 0.199870 0.333381 Mg\n0.399741 0.199870 0.333381 Mg\n0.800130 0.600259 0.333381 Mg\n0.066472 0.132944 0.500000 Mg\n0.866837 0.133162 0.500000 Mg\n0.266325 0.133163 0.500000 Mg\n0.466612 0.133215 0.500000 Mg\n0.666604 0.133216 0.500000 Mg\n0.266491 0.332858 0.500000 Mg\n0.066367 0.332858 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866784 0.333396 0.500000 Mg\n0.466612 0.333397 0.500000 Mg\n0.266518 0.533036 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.066445 0.533223 0.500000 Mg\n0.866784 0.533388 0.500000 Mg\n0.666604 0.533388 0.500000 Mg\n0.266518 0.733482 0.500000 Mg\n0.466964 0.733483 0.500000 Mg\n0.066367 0.733508 0.500000 Mg\n0.667141 0.733508 0.500000 Mg\n0.866837 0.733675 0.500000 Mg\n0.066472 0.933528 0.500000 Mg\n0.867056 0.933529 0.500000 Mg\n0.466778 0.933555 0.500000 Mg\n0.667141 0.933633 0.500000 Mg\n0.266491 0.933633 0.500000 Mg\n0.800130 0.199870 0.666619 Mg\n0.399741 0.199870 0.666619 Mg\n0.800130 0.600259 0.666619 Mg\n0.599955 0.199911 0.666853 Mg\n0.800089 0.400045 0.666853 Mg\n0.599955 0.400045 0.666853 Mg\n0.400007 0.599993 0.666900 Mg\n0.199986 0.599993 0.666900 Mg\n0.400007 0.800015 0.666900 Mg\n0.199868 0.399735 0.667043 Mg\n0.199868 0.800133 0.667043 Mg\n0.600265 0.800133 0.667043 Mg\n0.600324 0.999902 0.667044 Mg\n0.399578 0.999902 0.667044 Mg\n0.399578 0.399676 0.667044 Mg\n0.000098 0.399677 0.667044 Mg\n0.600324 0.600421 0.667044 Mg\n0.000098 0.600422 0.667044 Mg\n0.199098 0.999718 0.667455 Mg\n0.800621 0.999719 0.667455 Mg\n0.000281 0.199379 0.667455 Mg\n0.199098 0.199379 0.667455 Mg\n0.800621 0.800902 0.667455 Mg\n0.000281 0.800902 0.667455 Mg\n0.000000 0.000000 0.668203 Mg\n0.267470 0.133734 0.832887 Mg\n0.866265 0.133735 0.832887 Mg\n0.866265 0.732530 0.832887 Mg\n0.666667 0.333333 0.833430 Mg\n0.466788 0.133370 0.833502 Mg\n0.666581 0.133370 0.833502 Mg\n0.466788 0.333419 0.833502 Mg\n0.866630 0.333419 0.833502 Mg\n0.666581 0.533211 0.833502 Mg\n0.866630 0.533212 0.833502 Mg\n0.466710 0.533290 0.833750 Mg\n0.066580 0.533291 0.833750 Mg\n0.466710 0.933420 0.833750 Mg\n0.266356 0.532712 0.833704 Mg\n0.266356 0.733644 0.833704 Mg\n0.467287 0.733644 0.833704 Mg\n0.265556 0.331634 0.834183 Mg\n0.066078 0.331634 0.834183 Mg\n0.066078 0.734444 0.834183 Mg\n0.668366 0.734444 0.834183 Mg\n0.265556 0.933922 0.834183 Mg\n0.668366 0.933922 0.834183 Mg\n0.064713 0.129424 0.838315 Mg\n0.064713 0.935287 0.838315 Mg\n0.870575 0.935287 0.838315 Mg\n0.000000 0.000000 -0.000000 Be\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Be"
],
"chemical_system": "Be-Mg",
"density": 1.7706440057820059,
"density_atomic": 0.04405671341569243,
"volume": 3404.7024476086303,
"volume_molar": 13.669064923610465,
"formula_full": "Mg149 Be1",
"formula_reduced": "Mg149Be",
"formula_anonymous": "AB149",
"energy": -244.94264935,
"energy_per_atom": -1.6329509956666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.94264935,
"band_gap": 0.5244,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0062097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.952000Z",
"spacegroup": 187
},
{
"id": "mp-559273",
"created_at": "2022-09-04T14:41:12.126290Z",
"structure_string": "Si24 O48\n1.0\n8.686793 -15.045967 0.000000\n8.686793 15.045967 0.000000\n0.000000 0.000000 13.025810\nSi O\n24 48\ndirect\n0.874165 0.437082 0.166667 Si\n0.836350 0.276142 0.283817 Si\n0.125835 0.562918 0.166667 Si\n0.836350 0.560208 0.049517 Si\n0.620165 0.000000 0.500000 Si\n0.276142 0.439792 0.950483 Si\n0.562918 0.125835 0.500000 Si\n0.439792 0.163650 0.617150 Si\n0.276142 0.836350 0.382850 Si\n0.379835 0.379835 0.833333 Si\n0.163650 0.439792 0.049517 Si\n0.379835 0.000000 0.500000 Si\n0.620165 0.620165 0.833333 Si\n0.000000 0.620165 0.166667 Si\n0.437082 0.562918 0.833333 Si\n0.560208 0.836350 0.617150 Si\n0.437082 0.874165 0.500000 Si\n0.723858 0.560208 0.950483 Si\n0.000000 0.379835 0.166667 Si\n0.439792 0.276142 0.716183 Si\n0.163650 0.723858 0.283817 Si\n0.560208 0.723858 0.716183 Si\n0.723858 0.163650 0.382850 Si\n0.562918 0.437082 0.833333 Si\n0.253568 0.431754 0.076150 O\n0.934564 0.529735 0.232539 O\n0.295847 0.362285 0.907038 O\n0.538241 0.181356 0.581761 O\n0.362285 0.295847 0.759629 O\n0.461759 0.818644 0.581761 O\n0.704153 0.637715 0.907038 O\n0.568246 0.746432 0.590516 O\n0.404828 0.934564 0.565872 O\n0.568246 0.821814 0.742817 O\n0.404828 0.470265 0.767461 O\n0.595172 0.065436 0.565872 O\n0.746432 0.568246 0.076150 O\n0.643114 0.461759 0.915094 O\n0.595172 0.529735 0.767461 O\n0.470265 0.065436 0.434128 O\n0.529735 0.595172 0.899205 O\n0.065436 0.470265 0.232539 O\n0.821814 0.568246 0.923850 O\n0.356886 0.538241 0.915094 O\n0.362285 0.066438 0.573705 O\n0.066438 0.704153 0.240371 O\n0.643114 0.181356 0.418239 O\n0.746432 0.178186 0.257183 O\n0.821814 0.253568 0.409484 O\n0.637715 0.704153 0.759629 O\n0.253568 0.821814 0.257183 O\n0.818644 0.356886 0.248428 O\n0.704153 0.066438 0.426295 O\n0.431754 0.178186 0.742817 O\n0.065436 0.595172 0.100795 O\n0.431754 0.253568 0.590516 O\n0.181356 0.643114 0.248428 O\n0.637715 0.933562 0.573705 O\n0.529735 0.934564 0.434128 O\n0.356886 0.818644 0.418239 O\n0.934564 0.404828 0.100795 O\n0.066438 0.362285 0.092962 O\n0.933562 0.295847 0.240371 O\n0.295847 0.933562 0.426295 O\n0.538241 0.356886 0.751572 O\n0.178186 0.746432 0.409484 O\n0.470265 0.404828 0.899205 O\n0.181356 0.538241 0.084906 O\n0.461759 0.643114 0.751572 O\n0.178186 0.431754 0.923850 O\n0.818644 0.461759 0.084906 O\n0.933562 0.637715 0.092962 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 0.7032456146518321,
"density_atomic": 0.021145510965840955,
"volume": 3404.9780171456155,
"volume_molar": 28.479523477717485,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -587.85276397,
"energy_per_atom": -8.164621721805554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.87676397,
"band_gap": 5.6598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.03087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.297000Z",
"spacegroup": 180
},
{
"id": "mp-530331",
"created_at": "2022-09-04T14:47:25.702097Z",
"structure_string": "Al36 Sn6 Te60\n1.0\n14.709771 -0.000000 0.000000\n-7.354885 12.739035 0.000000\n0.000000 0.000000 18.187054\nAl Sn Te\n36 6 60\ndirect\n0.990600 0.917683 0.919397 Al\n0.072919 0.082317 0.747270 Al\n0.009400 0.927081 0.413937 Al\n0.082317 0.072919 0.252730 Al\n0.141415 0.922588 0.596673 Al\n0.257953 0.810792 0.074113 Al\n0.116841 0.523370 0.933252 Al\n0.255992 0.677971 0.250262 Al\n0.254862 0.658948 0.748137 Al\n0.406529 0.883159 0.599919 Al\n0.189208 0.447161 0.407446 Al\n0.077412 0.218827 0.930006 Al\n0.404086 0.745138 0.414803 Al\n0.322029 0.578021 0.583596 Al\n0.341052 0.595914 0.081470 Al\n0.421979 0.744008 0.916929 Al\n0.218827 0.077412 0.069994 Al\n0.476630 0.593471 0.266585 Al\n0.552839 0.742047 0.740780 Al\n0.447161 0.189208 0.592554 Al\n0.781173 0.858585 0.263339 Al\n0.593471 0.476630 0.733415 Al\n0.578021 0.322029 0.416404 Al\n0.595914 0.341052 0.918530 Al\n0.523370 0.116841 0.066748 Al\n0.742047 0.552839 0.259220 Al\n0.858585 0.781173 0.736661 Al\n0.658948 0.254862 0.251863 Al\n0.744008 0.421979 0.083071 Al\n0.745138 0.404086 0.585197 Al\n0.677971 0.255992 0.749738 Al\n0.883159 0.406529 0.400081 Al\n0.810792 0.257953 0.925887 Al\n0.922588 0.141415 0.403327 Al\n0.927081 0.009400 0.586063 Al\n0.917683 0.990600 0.080603 Al\n0.087875 0.741268 0.842773 Sn\n0.258732 0.346607 0.176106 Sn\n0.653393 0.912125 0.509440 Sn\n0.346607 0.258732 0.823894 Sn\n0.912125 0.653393 0.490560 Sn\n0.741268 0.087875 0.157227 Sn\n0.156610 0.000000 0.833333 Te\n0.033968 0.898871 0.061053 Te\n0.249264 0.249264 -0.000000 Te\n0.000000 0.750736 0.666667 Te\n0.146005 0.872314 0.457875 Te\n0.086314 0.664183 0.003929 Te\n0.063316 0.523397 0.794114 Te\n0.214220 0.822654 0.210758 Te\n0.331301 0.999336 0.005680 Te\n0.000664 0.331965 0.339013 Te\n0.196929 0.632159 0.392834 Te\n0.231914 0.697614 0.606332 Te\n0.172667 0.511826 0.164134 Te\n1.000000 0.156610 0.166667 Te\n0.339159 0.827333 0.830801 Te\n0.177346 0.391565 0.544092 Te\n0.460081 0.936684 0.460781 Te\n0.127686 0.273691 0.791208 Te\n0.435230 0.803071 0.059501 Te\n0.101129 0.135098 0.394385 Te\n0.302386 0.534300 0.939665 Te\n0.465700 0.768086 0.272998 Te\n0.135098 0.101129 0.605614 Te\n0.367841 0.564770 0.726168 Te\n0.577869 0.913686 0.670596 Te\n0.335817 0.422131 0.337262 Te\n0.488174 0.660841 0.497468 Te\n0.476603 0.539919 0.127447 Te\n0.273691 0.127686 0.208792 Te\n0.608435 0.785780 0.877425 Te\n0.422131 0.335817 0.662738 Te\n0.726309 0.853995 0.124541 Te\n0.539919 0.476603 0.872553 Te\n0.391565 0.177346 0.455908 Te\n0.331965 0.000664 0.660987 Te\n0.668035 0.668699 0.672347 Te\n0.668699 0.668035 0.327653 Te\n0.564770 0.367841 0.273832 Te\n0.864902 0.966032 0.727719 Te\n0.534300 0.302386 0.060336 Te\n0.660841 0.488174 0.502532 Te\n0.511826 0.172667 0.835866 Te\n0.785780 0.608435 0.122575 Te\n0.523397 0.063316 0.205886 Te\n0.853995 0.726309 0.875459 Te\n0.632159 0.196929 0.607166 Te\n0.966032 0.864902 0.272280 Te\n0.768086 0.465700 0.727002 Te\n0.697614 0.231914 0.393668 Te\n0.803071 0.435230 0.940499 Te\n0.664183 0.086314 0.996071 Te\n0.913686 0.577869 0.329404 Te\n0.827333 0.339159 0.169199 Te\n0.936684 0.460081 0.539219 Te\n0.822654 0.214220 0.789242 Te\n0.750736 1.000000 0.333333 Te\n0.872314 0.146005 0.542125 Te\n0.999336 0.331301 0.994320 Te\n0.898871 0.033968 0.938948 Te\n0.843390 0.843390 0.500000 Te\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Al",
"Sn",
"Te"
],
"chemical_system": "Al-Sn-Te",
"density": 4.550638750992873,
"density_atomic": 0.029929218228558065,
"volume": 3408.0409057485153,
"volume_molar": 20.121276519858288,
"formula_full": "Al36 Sn6 Te60",
"formula_reduced": "Al6SnTe10",
"formula_anonymous": "AB6C10",
"energy": -418.34869156,
"energy_per_atom": -4.101457760392157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.02869156,
"band_gap": 1.4355999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.238000Z",
"spacegroup": 152
},
{
"id": "mp-1185591",
"created_at": "2022-09-04T14:46:26.855553Z",
"structure_string": "Mg149 Ag1\n1.0\n13.759984 -7.944334 -0.000000\n0.000000 15.888669 0.000000\n0.000000 0.000000 15.596628\nMg Ag\n149 1\ndirect\n0.804335 0.000995 -0.000000 Mg\n0.196661 0.000995 -0.000000 Mg\n0.999005 0.195665 0.000000 Mg\n0.196661 0.195665 0.000000 Mg\n0.398821 0.199410 0.000000 Mg\n0.800589 0.199411 0.000000 Mg\n0.599861 0.199723 -0.000000 Mg\n0.199193 0.398388 0.000000 Mg\n0.000039 0.399281 -0.000000 Mg\n0.399242 0.399281 0.000000 Mg\n0.599861 0.400139 0.000000 Mg\n0.800277 0.400139 0.000000 Mg\n0.400079 0.599921 -0.000000 Mg\n0.199841 0.599921 -0.000000 Mg\n0.000039 0.600759 0.000000 Mg\n0.600719 0.600759 0.000000 Mg\n0.800589 0.601179 0.000000 Mg\n0.400079 0.800158 -0.000000 Mg\n0.601611 0.800806 0.000000 Mg\n0.199193 0.800806 -0.000000 Mg\n0.999005 0.803340 0.000000 Mg\n0.804335 0.803340 -0.000000 Mg\n0.600719 0.999961 0.000000 Mg\n0.399242 0.999961 0.000000 Mg\n0.065468 0.130936 0.163331 Mg\n0.869064 0.934532 0.163331 Mg\n0.065468 0.934532 0.163331 Mg\n0.066309 0.332095 0.166123 Mg\n0.265786 0.332095 0.166123 Mg\n0.066309 0.734214 0.166123 Mg\n0.667905 0.734214 0.166123 Mg\n0.265786 0.933691 0.166123 Mg\n0.667905 0.933692 0.166123 Mg\n0.066652 0.533325 0.166478 Mg\n0.466675 0.533325 0.166478 Mg\n0.466675 0.933348 0.166478 Mg\n0.466938 0.133443 0.166576 Mg\n0.666504 0.133443 0.166576 Mg\n0.466938 0.333495 0.166576 Mg\n0.866557 0.333495 0.166576 Mg\n0.666504 0.533061 0.166576 Mg\n0.866557 0.533061 0.166576 Mg\n0.266435 0.532869 0.166509 Mg\n0.467130 0.733565 0.166509 Mg\n0.266435 0.733565 0.166509 Mg\n0.666667 0.333333 0.166606 Mg\n0.267587 0.133793 0.167245 Mg\n0.866207 0.133793 0.167245 Mg\n0.866207 0.732413 0.167245 Mg\n0.000000 0.000000 0.332057 Mg\n0.800367 0.999810 0.332649 Mg\n0.199442 0.999810 0.332649 Mg\n0.199442 0.199632 0.332649 Mg\n0.000190 0.199632 0.332649 Mg\n0.800367 0.800557 0.332649 Mg\n0.000190 0.800558 0.332649 Mg\n0.600236 0.000002 0.333103 Mg\n0.399767 0.000002 0.333103 Mg\n0.399767 0.399764 0.333103 Mg\n-0.000002 0.399764 0.333103 Mg\n-0.000002 0.600234 0.333103 Mg\n0.600236 0.600234 0.333103 Mg\n0.199972 0.399942 0.333204 Mg\n0.600057 0.800029 0.333204 Mg\n0.199972 0.800029 0.333204 Mg\n0.599962 0.199925 0.333343 Mg\n0.599962 0.400038 0.333343 Mg\n0.800075 0.400038 0.333343 Mg\n0.399934 0.199967 0.333454 Mg\n0.800033 0.199968 0.333454 Mg\n0.800033 0.600066 0.333454 Mg\n0.400016 0.599984 0.333424 Mg\n0.199968 0.599984 0.333424 Mg\n0.400016 0.800032 0.333424 Mg\n0.066632 0.133264 0.500000 Mg\n0.266553 0.133277 0.500000 Mg\n0.866723 0.133277 0.500000 Mg\n0.466847 0.133430 0.500000 Mg\n0.666584 0.133430 0.500000 Mg\n0.066501 0.333130 0.500000 Mg\n0.266630 0.333131 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466847 0.333416 0.500000 Mg\n0.866570 0.333416 0.500000 Mg\n0.666584 0.533152 0.500000 Mg\n0.866570 0.533152 0.500000 Mg\n0.066538 0.533268 0.500000 Mg\n0.466731 0.533268 0.500000 Mg\n0.266605 0.533210 0.500000 Mg\n0.066501 0.733370 0.500000 Mg\n0.666870 0.733371 0.500000 Mg\n0.266605 0.733395 0.500000 Mg\n0.466790 0.733395 0.500000 Mg\n0.866723 0.733447 0.500000 Mg\n0.066632 0.933368 0.500000 Mg\n0.866735 0.933368 0.500000 Mg\n0.466731 0.933461 0.500000 Mg\n0.266630 0.933499 0.500000 Mg\n0.666870 0.933499 0.500000 Mg\n0.400016 0.599984 0.666576 Mg\n0.199968 0.599984 0.666576 Mg\n0.400016 0.800032 0.666576 Mg\n0.399934 0.199967 0.666546 Mg\n0.800033 0.199968 0.666546 Mg\n0.800033 0.600066 0.666546 Mg\n0.599962 0.199925 0.666657 Mg\n0.599962 0.400038 0.666657 Mg\n0.800075 0.400038 0.666657 Mg\n0.199972 0.399942 0.666796 Mg\n0.600057 0.800029 0.666796 Mg\n0.199972 0.800029 0.666796 Mg\n0.600236 0.000002 0.666897 Mg\n0.399767 0.000002 0.666897 Mg\n0.399767 0.399764 0.666897 Mg\n-0.000002 0.399764 0.666897 Mg\n-0.000002 0.600234 0.666897 Mg\n0.600236 0.600234 0.666897 Mg\n0.800367 0.999810 0.667351 Mg\n0.199442 0.999810 0.667351 Mg\n0.199442 0.199632 0.667351 Mg\n0.000190 0.199632 0.667351 Mg\n0.800367 0.800557 0.667351 Mg\n0.000190 0.800558 0.667351 Mg\n0.000000 0.000000 0.667942 Mg\n0.267587 0.133793 0.832755 Mg\n0.866207 0.133793 0.832755 Mg\n0.866207 0.732413 0.832755 Mg\n0.666667 0.333333 0.833394 Mg\n0.266435 0.532869 0.833491 Mg\n0.467130 0.733565 0.833491 Mg\n0.266435 0.733565 0.833491 Mg\n0.466938 0.133443 0.833424 Mg\n0.666504 0.133443 0.833424 Mg\n0.466938 0.333495 0.833424 Mg\n0.866557 0.333495 0.833424 Mg\n0.666504 0.533061 0.833424 Mg\n0.866557 0.533061 0.833424 Mg\n0.066652 0.533325 0.833522 Mg\n0.466675 0.533325 0.833522 Mg\n0.466675 0.933348 0.833522 Mg\n0.066309 0.332095 0.833877 Mg\n0.265786 0.332095 0.833877 Mg\n0.066309 0.734214 0.833877 Mg\n0.667905 0.734214 0.833877 Mg\n0.265786 0.933691 0.833877 Mg\n0.667905 0.933692 0.833877 Mg\n0.065468 0.130936 0.836668 Mg\n0.869064 0.934532 0.836668 Mg\n0.065468 0.934532 0.836668 Mg\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 1.8161085182511623,
"density_atomic": 0.04399011513483129,
"volume": 3409.8569540053395,
"volume_molar": 13.689759032323332,
"formula_full": "Mg149 Ag1",
"formula_reduced": "Mg149Ag",
"formula_anonymous": "AB149",
"energy": -245.61912674,
"energy_per_atom": -1.6374608449333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.61912674,
"band_gap": 0.5664000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.975000Z",
"spacegroup": 187
},
{
"id": "mp-1185580",
"created_at": "2022-09-04T14:42:16.962227Z",
"structure_string": "Mg149 Pd1\n1.0\n13.754496 -7.941166 0.000000\n-0.000000 15.882331 -0.000000\n0.000000 0.000000 15.611485\nMg Pd\n149 1\ndirect\n0.398558 0.000114 0.000000 Mg\n0.601556 0.000114 0.000000 Mg\n0.193121 0.001621 0.000000 Mg\n0.808501 0.001622 0.000000 Mg\n0.998379 0.191499 0.000000 Mg\n0.193121 0.191500 0.000000 Mg\n0.398171 0.199085 0.000000 Mg\n0.800915 0.199085 0.000000 Mg\n0.599807 0.199613 0.000000 Mg\n0.198544 0.397088 0.000000 Mg\n0.999886 0.398443 0.000000 Mg\n0.398558 0.398444 0.000000 Mg\n0.800387 0.400194 0.000000 Mg\n0.599807 0.400194 0.000000 Mg\n0.400136 0.599864 0.000000 Mg\n0.199728 0.599864 0.000000 Mg\n0.999886 0.601442 0.000000 Mg\n0.601556 0.601442 0.000000 Mg\n0.800915 0.601830 0.000000 Mg\n0.400136 0.800271 0.000000 Mg\n0.198544 0.801456 0.000000 Mg\n0.602912 0.801456 0.000000 Mg\n0.998379 0.806879 0.000000 Mg\n0.808501 0.806879 0.000000 Mg\n0.064165 0.128329 0.159845 Mg\n0.064165 0.935835 0.159845 Mg\n0.871671 0.935835 0.159845 Mg\n0.065946 0.331078 0.165603 Mg\n0.265130 0.331078 0.165603 Mg\n0.065946 0.734869 0.165603 Mg\n0.668922 0.734870 0.165603 Mg\n0.668922 0.934054 0.165603 Mg\n0.265130 0.934054 0.165603 Mg\n0.466723 0.533278 0.166101 Mg\n0.066555 0.533278 0.166101 Mg\n0.466723 0.933446 0.166101 Mg\n0.266249 0.532501 0.166051 Mg\n0.266249 0.733750 0.166051 Mg\n0.467499 0.733750 0.166051 Mg\n0.666488 0.133635 0.166610 Mg\n0.467149 0.133636 0.166610 Mg\n0.866365 0.333512 0.166610 Mg\n0.467149 0.333512 0.166610 Mg\n0.666488 0.532852 0.166610 Mg\n0.866365 0.532852 0.166610 Mg\n0.666667 0.333333 0.166651 Mg\n0.268167 0.134083 0.167287 Mg\n0.865917 0.134083 0.167287 Mg\n0.865917 0.731833 0.167287 Mg\n0.000000 0.000000 0.331346 Mg\n0.800804 0.999699 0.331883 Mg\n0.198895 0.999699 0.331883 Mg\n0.198895 0.199196 0.331883 Mg\n0.000301 0.199196 0.331883 Mg\n0.000301 0.801105 0.331883 Mg\n0.800804 0.801105 0.331883 Mg\n0.399497 0.999819 0.332767 Mg\n0.600322 0.999819 0.332767 Mg\n0.399497 0.399678 0.332767 Mg\n0.000181 0.399678 0.332767 Mg\n0.600322 0.600502 0.332767 Mg\n0.000181 0.600503 0.332767 Mg\n0.199886 0.399772 0.332888 Mg\n0.199886 0.800114 0.332888 Mg\n0.600228 0.800114 0.332888 Mg\n0.200022 0.600011 0.333150 Mg\n0.399989 0.600011 0.333150 Mg\n0.399989 0.799979 0.333150 Mg\n0.599861 0.199723 0.333443 Mg\n0.599861 0.400138 0.333443 Mg\n0.800277 0.400139 0.333443 Mg\n0.399793 0.199896 0.333608 Mg\n0.800104 0.199896 0.333608 Mg\n0.800104 0.600207 0.333608 Mg\n0.066555 0.133111 0.500000 Mg\n0.866888 0.133112 0.500000 Mg\n0.266225 0.133112 0.500000 Mg\n0.466726 0.133294 0.500000 Mg\n0.666569 0.133294 0.500000 Mg\n0.066386 0.332770 0.500000 Mg\n0.266384 0.332771 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866705 0.333431 0.500000 Mg\n0.466726 0.333431 0.500000 Mg\n0.266491 0.532982 0.500000 Mg\n0.466743 0.533257 0.500000 Mg\n0.066516 0.533258 0.500000 Mg\n0.866705 0.533274 0.500000 Mg\n0.666569 0.533274 0.500000 Mg\n0.467018 0.733510 0.500000 Mg\n0.266491 0.733510 0.500000 Mg\n0.066386 0.733616 0.500000 Mg\n0.667230 0.733616 0.500000 Mg\n0.866888 0.733776 0.500000 Mg\n0.466743 0.933484 0.500000 Mg\n0.066555 0.933445 0.500000 Mg\n0.866889 0.933445 0.500000 Mg\n0.667230 0.933614 0.500000 Mg\n0.266384 0.933614 0.500000 Mg\n0.399793 0.199896 0.666392 Mg\n0.800104 0.199896 0.666392 Mg\n0.800104 0.600207 0.666392 Mg\n0.599861 0.199723 0.666558 Mg\n0.599861 0.400138 0.666558 Mg\n0.800277 0.400139 0.666558 Mg\n0.200022 0.600011 0.666850 Mg\n0.399989 0.600011 0.666850 Mg\n0.399989 0.799979 0.666850 Mg\n0.199886 0.399772 0.667112 Mg\n0.199886 0.800114 0.667112 Mg\n0.600228 0.800114 0.667112 Mg\n0.399497 0.999819 0.667233 Mg\n0.600322 0.999819 0.667233 Mg\n0.399497 0.399678 0.667233 Mg\n0.000181 0.399678 0.667233 Mg\n0.600322 0.600502 0.667233 Mg\n0.000181 0.600503 0.667233 Mg\n0.800804 0.999699 0.668117 Mg\n0.198895 0.999699 0.668117 Mg\n0.198895 0.199196 0.668117 Mg\n0.000301 0.199196 0.668117 Mg\n0.000301 0.801105 0.668117 Mg\n0.800804 0.801105 0.668117 Mg\n0.000000 0.000000 0.668654 Mg\n0.268167 0.134083 0.832713 Mg\n0.865917 0.134083 0.832713 Mg\n0.865917 0.731833 0.832713 Mg\n0.666667 0.333333 0.833350 Mg\n0.666488 0.133635 0.833390 Mg\n0.467149 0.133636 0.833390 Mg\n0.866365 0.333512 0.833390 Mg\n0.467149 0.333512 0.833390 Mg\n0.666488 0.532852 0.833390 Mg\n0.866365 0.532852 0.833390 Mg\n0.266249 0.532501 0.833949 Mg\n0.266249 0.733750 0.833949 Mg\n0.467499 0.733750 0.833949 Mg\n0.466723 0.533278 0.833899 Mg\n0.066555 0.533278 0.833899 Mg\n0.466723 0.933446 0.833899 Mg\n0.065946 0.331078 0.834397 Mg\n0.265130 0.331078 0.834397 Mg\n0.065946 0.734869 0.834397 Mg\n0.668922 0.734870 0.834397 Mg\n0.668922 0.934054 0.834397 Mg\n0.265130 0.934054 0.834397 Mg\n0.064165 0.128329 0.840154 Mg\n0.064165 0.935835 0.840154 Mg\n0.871671 0.935835 0.840154 Mg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 1.8151233085406666,
"density_atomic": 0.043983331201235695,
"volume": 3410.3828860462895,
"volume_molar": 13.69187052351053,
"formula_full": "Mg149 Pd1",
"formula_reduced": "Mg149Pd",
"formula_anonymous": "AB149",
"energy": -248.75802745,
"energy_per_atom": -1.6583868496666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.75802745,
"band_gap": 0.0137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0280961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.797000Z",
"spacegroup": 187
}
]
}