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=updated_at&page=12118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=12116",
"results": [
{
"id": "mp-1185266",
"created_at": "2022-09-04T14:48:28.429662Z",
"structure_string": "Li1 Ni3\n1.0\n-1.762835 1.762835 3.476080\n1.762835 -1.762835 3.476080\n1.762835 1.762835 -3.476080\nLi Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Ni"
],
"chemical_system": "Li-Ni",
"density": 7.033595889275996,
"density_atomic": 0.09257354778313158,
"volume": 43.20888737429231,
"volume_molar": 6.505250046274378,
"formula_full": "Li1 Ni3",
"formula_reduced": "LiNi3",
"formula_anonymous": "AB3",
"energy": -19.16251717,
"energy_per_atom": -4.7906292925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.16251717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3707261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.275000Z",
"spacegroup": 139
},
{
"id": "mp-1226640",
"created_at": "2022-09-04T14:48:29.003194Z",
"structure_string": "Ce1 U1 Pt8 Au2\n1.0\n8.867762 -2.676815 0.000000\n8.867762 2.676815 0.000000\n8.059741 0.000000 4.565426\nCe U Pt Au\n1 1 8 2\ndirect\n0.999915 0.999915 0.999915 Ce\n0.500152 0.500152 0.500152 U\n0.436850 0.936579 0.436850 Pt\n0.936928 0.440407 0.936928 Pt\n0.436850 0.436850 0.936579 Pt\n0.936928 0.936928 0.440407 Pt\n0.187701 0.187701 0.187701 Pt\n0.687616 0.687616 0.687616 Pt\n0.936579 0.436850 0.436850 Pt\n0.440407 0.936928 0.936928 Pt\n0.874844 0.874844 0.874844 Au\n0.375231 0.375231 0.375231 Au\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ce",
"U",
"Pt",
"Au"
],
"chemical_system": "Au-Ce-Pt-U",
"density": 17.872018902941868,
"density_atomic": 0.05536528714426103,
"volume": 216.74230585551794,
"volume_molar": 10.877105620907509,
"formula_full": "Ce1 U1 Pt8 Au2",
"formula_reduced": "CeU(Pt4Au)2",
"formula_anonymous": "ABC2D8",
"energy": -84.33672491,
"energy_per_atom": -7.028060409166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.33672491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0581515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.287000Z",
"spacegroup": 160
},
{
"id": "mp-1245266",
"created_at": "2022-09-04T14:48:29.230725Z",
"structure_string": "Zn100\n1.0\n11.852147 0.555593 -0.003177\n0.556447 11.729898 0.317598\n-0.016631 0.314876 11.711352\nZn\n100\ndirect\n0.812849 0.710133 0.569504 Zn\n0.313446 0.180893 0.118243 Zn\n0.995821 0.326194 0.403270 Zn\n0.279716 0.538235 0.192813 Zn\n0.118034 0.166417 0.635176 Zn\n0.407350 0.891187 0.613374 Zn\n0.612214 0.925130 0.164087 Zn\n0.241120 0.155527 0.857167 Zn\n0.327120 0.399654 0.029587 Zn\n0.541314 0.800022 0.349265 Zn\n0.701477 0.207596 0.623670 Zn\n0.659752 0.297470 0.227333 Zn\n0.356496 0.639264 0.990679 Zn\n0.127040 0.188797 0.275026 Zn\n0.631146 0.143999 0.862158 Zn\n0.584857 0.720222 0.577557 Zn\n0.038753 0.278499 0.807362 Zn\n0.470359 0.057009 0.005127 Zn\n0.193607 0.004641 0.161964 Zn\n0.712535 0.632433 0.396301 Zn\n0.821238 0.228709 0.818443 Zn\n0.571096 0.591399 0.019764 Zn\n0.439617 0.358296 0.215027 Zn\n0.103156 0.853169 0.858245 Zn\n0.100242 0.762385 0.459317 Zn\n0.848060 0.439544 0.757793 Zn\n0.886325 0.258357 0.200740 Zn\n0.365216 0.675099 0.588174 Zn\n0.047547 0.502558 0.834055 Zn\n0.088242 0.397080 0.602173 Zn\n0.526713 0.508794 0.638922 Zn\n0.695466 0.138004 0.080595 Zn\n0.979140 0.051628 0.762777 Zn\n0.208700 0.807207 0.671687 Zn\n0.857362 0.476959 0.288588 Zn\n0.056063 0.394418 0.166752 Zn\n0.664537 0.576868 0.802429 Zn\n0.567304 0.348497 0.018180 Zn\n0.788263 0.667289 0.180675 Zn\n0.781684 0.267203 0.412624 Zn\n0.922171 0.332774 0.987543 Zn\n0.306102 0.843622 0.415428 Zn\n0.484218 0.284802 0.636824 Zn\n0.825296 0.883311 0.108293 Zn\n0.202320 0.766930 0.237316 Zn\n0.976105 0.041164 0.153482 Zn\n0.931594 0.572353 0.018128 Zn\n0.193596 0.395142 0.356438 Zn\n0.430451 0.251290 0.871685 Zn\n0.261472 0.602631 0.405722 Zn\n0.095878 0.612438 0.634894 Zn\n0.877232 0.648359 0.788255 Zn\n0.461337 0.722867 0.793858 Zn\n0.466039 0.001971 0.413170 Zn\n0.625146 0.418005 0.457362 Zn\n0.486144 0.599687 0.411264 Zn\n0.341742 0.199519 0.343418 Zn\n0.250435 0.839078 0.028726 Zn\n0.087717 0.059273 0.962904 Zn\n0.968433 0.807545 0.273025 Zn\n0.048351 0.603911 0.217426 Zn\n0.888763 0.846828 0.881698 Zn\n0.280453 0.267604 0.550755 Zn\n0.035596 0.787275 0.061742 Zn\n0.302073 0.470705 0.624380 Zn\n0.405465 0.399881 0.430512 Zn\n0.395662 0.918401 0.201872 Zn\n0.515300 0.128264 0.216311 Zn\n0.797866 0.069967 0.278220 Zn\n0.750459 0.841986 0.328371 Zn\n0.738451 0.704861 0.966339 Zn\n0.633698 0.360058 0.786193 Zn\n0.510396 0.949210 0.807804 Zn\n0.440302 0.684200 0.191632 Zn\n0.904762 0.276338 0.610890 Zn\n0.684977 0.800178 0.747833 Zn\n0.251210 0.056357 0.484111 Zn\n0.755605 0.450463 0.070899 Zn\n0.827418 0.483495 0.531614 Zn\n0.365797 0.104807 0.691350 Zn\n0.450988 0.486707 0.854817 Zn\n0.085554 0.974400 0.351902 Zn\n0.014997 0.562329 0.436405 Zn\n0.294971 0.935830 0.831144 Zn\n0.902435 0.890859 0.470032 Zn\n0.864538 0.058566 0.957591 Zn\n0.781785 0.991898 0.697803 Zn\n0.242936 0.384961 0.821261 Zn\n0.611821 0.522402 0.235355 Zn\n0.970945 0.809541 0.675890 Zn\n0.561106 0.203807 0.424284 Zn\n0.480866 0.824319 0.000505 Zn\n0.565458 0.039785 0.615027 Zn\n0.940598 0.113630 0.461671 Zn\n0.679882 0.929357 0.941069 Zn\n0.715799 0.020638 0.470104 Zn\n0.250424 0.616142 0.798739 Zn\n0.141995 0.283319 0.006625 Zn\n0.076375 0.969492 0.577697 Zn\n0.150131 0.582422 0.004598 Zn\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Zn"
],
"chemical_system": "Zn",
"density": 6.690725740676654,
"density_atomic": 0.06160083812752724,
"volume": 1623.3545360694295,
"volume_molar": 9.776069519594602,
"formula_full": "Zn100",
"formula_reduced": "Zn",
"formula_anonymous": "A",
"energy": -120.74276352,
"energy_per_atom": -1.2074276352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.74276352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.304000Z",
"spacegroup": 1
},
{
"id": "mp-1100457",
"created_at": "2022-09-04T14:48:25.802394Z",
"structure_string": "Mg8 Si16\n1.0\n5.982399 0.000000 0.000000\n0.000000 7.226549 0.000000\n0.000000 1.464614 9.760748\nMg Si\n8 16\ndirect\n0.500000 0.956234 0.874723 Mg\n0.000000 0.126166 0.384230 Mg\n0.500000 0.562664 0.601460 Mg\n0.000000 0.502737 0.144640 Mg\n0.000000 0.482708 0.612386 Mg\n0.500000 0.438207 0.108472 Mg\n0.000000 0.868639 0.927636 Mg\n0.500000 0.059791 0.332601 Mg\n0.292109 0.588752 0.852583 Si\n0.800844 0.755838 0.402338 Si\n0.301153 0.178405 0.610350 Si\n0.802382 0.139412 0.100194 Si\n0.202270 0.843659 0.653494 Si\n0.705089 0.807171 0.152612 Si\n0.201659 0.260056 0.841869 Si\n0.706453 0.425234 0.380008 Si\n0.698847 0.178405 0.610350 Si\n0.197618 0.139412 0.100194 Si\n0.707891 0.588752 0.852583 Si\n0.199156 0.755838 0.402338 Si\n0.798341 0.260056 0.841869 Si\n0.293547 0.425234 0.380008 Si\n0.797730 0.843659 0.653494 Si\n0.294911 0.807171 0.152612 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5334715926357676,
"density_atomic": 0.05687505298816954,
"volume": 421.97762883829205,
"volume_molar": 10.588369493480124,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.584851,
"energy_per_atom": -3.982702125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.72085099999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.347000Z",
"spacegroup": 6
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-21502",
"created_at": "2022-09-04T14:48:29.711874Z",
"structure_string": "B4 Rh8\n1.0\n3.845644 0.000000 0.000000\n0.000000 5.399878 0.000000\n0.000000 0.000000 6.788340\nB Rh\n4 8\ndirect\n0.250000 0.232745 0.100847 B\n0.250000 0.732745 0.399153 B\n0.750000 0.267255 0.600847 B\n0.750000 0.767255 0.899153 B\n0.250000 0.006917 0.850683 Rh\n0.250000 0.124926 0.403486 Rh\n0.750000 0.875074 0.596514 Rh\n0.250000 0.506917 0.649317 Rh\n0.750000 0.993083 0.149317 Rh\n0.750000 0.493083 0.350683 Rh\n0.750000 0.375074 0.903486 Rh\n0.250000 0.624926 0.096514 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"B",
"Rh"
],
"chemical_system": "B-Rh",
"density": 10.206927683437812,
"density_atomic": 0.0851264718145596,
"volume": 140.9667256754271,
"volume_molar": 7.074345537447735,
"formula_full": "B4 Rh8",
"formula_reduced": "BRh2",
"formula_anonymous": "AB2",
"energy": -87.94908462,
"energy_per_atom": -7.329090385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.94908462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.366000Z",
"spacegroup": 62
},
{
"id": "mp-11507",
"created_at": "2022-09-04T14:48:27.371859Z",
"structure_string": "Ni4 Mo1\n1.0\n-2.860450 2.860450 1.777831\n2.860450 -2.860450 1.777831\n2.860451 2.860450 -1.777831\nNi Mo\n4 1\ndirect\n0.599338 0.801590 0.400927 Ni\n0.400662 0.198410 0.599073 Ni\n0.198410 0.599338 0.797748 Ni\n0.801590 0.400662 0.202252 Ni\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ni",
"Mo"
],
"chemical_system": "Mo-Ni",
"density": 9.438041632953182,
"density_atomic": 0.08593117312385407,
"volume": 58.18610194921248,
"volume_molar": 7.008097924277358,
"formula_full": "Ni4 Mo1",
"formula_reduced": "Ni4Mo",
"formula_anonymous": "AB4",
"energy": -34.38049021,
"energy_per_atom": -6.876098042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.38049021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.375000Z",
"spacegroup": 87
},
{
"id": "mp-1504391",
"created_at": "2022-09-04T14:48:28.324291Z",
"structure_string": "K1 Ni1 H9 C2 O10\n1.0\n-5.343457 0.000000 0.000000\n2.051967 6.362314 0.000000\n-0.020119 -3.241904 -6.198054\nK Ni H C O\n1 1 9 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Ni\n0.354713 0.873701 0.871717 H\n0.645287 0.126299 0.128283 H\n0.415423 0.161007 0.752139 H\n0.584577 0.838993 0.247861 H\n0.004464 0.760546 0.582732 H\n0.995536 0.239454 0.417268 H\n0.196228 0.605719 0.601004 H\n0.803772 0.394281 0.398996 H\n0.000000 0.500000 0.000000 H\n0.629571 0.513867 0.795248 C\n0.370429 0.486133 0.204752 C\n0.459867 0.017968 0.767721 O\n0.540133 0.982032 0.232279 O\n0.134012 0.759333 0.509282 O\n0.865988 0.240667 0.490718 O\n0.716813 0.737794 0.704056 O\n0.283187 0.262206 0.295944 O\n0.393140 0.410435 0.749914 O\n0.606860 0.589565 0.250086 O\n0.800021 0.382068 0.945489 O\n0.199979 0.617932 0.054511 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"K",
"Ni",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-Ni-O",
"density": 2.2922819538172154,
"density_atomic": 0.10915284564875084,
"volume": 210.7137002548977,
"volume_molar": 5.5171633173714865,
"formula_full": "K1 Ni1 H9 C2 O10",
"formula_reduced": "KNiH9(CO5)2",
"formula_anonymous": "ABC2D9E10",
"energy": -105.47618004,
"energy_per_atom": -4.585920871304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.06518004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.383000Z",
"spacegroup": 2
},
{
"id": "mp-1013795",
"created_at": "2022-09-04T14:48:29.563043Z",
"structure_string": "Li12 Ge12 Mo8 O48\n1.0\n-6.188598 6.188598 6.188598\n6.188598 -6.188598 6.188598\n6.188598 6.188598 -6.188598\nLi Ge Mo O\n12 12 8 48\ndirect\n0.750000 0.625000 0.875000 Li\n0.250000 0.875000 0.625000 Li\n0.625000 0.250000 0.875000 Li\n0.875000 0.750000 0.625000 Li\n0.875000 0.625000 0.250000 Li\n0.625000 0.875000 0.750000 Li\n0.250000 0.375000 0.125000 Li\n0.750000 0.125000 0.375000 Li\n0.375000 0.750000 0.125000 Li\n0.125000 0.250000 0.375000 Li\n0.125000 0.375000 0.750000 Li\n0.375000 0.125000 0.250000 Li\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.516748 0.398067 0.814674 O\n0.814674 0.516748 0.398067 O\n0.797926 0.881318 0.983252 O\n0.416608 0.101933 0.618682 O\n0.881318 0.398067 0.083392 O\n0.685326 0.083392 0.702074 O\n0.814674 0.797926 0.416608 O\n0.398067 0.814674 0.516748 O\n0.618682 0.702074 0.516748 O\n0.416608 0.814674 0.797926 O\n0.398067 0.083392 0.881318 O\n0.101933 0.983252 0.685326 O\n0.983252 0.685326 0.101933 O\n0.797926 0.416608 0.814674 O\n0.516748 0.618682 0.702074 O\n0.702074 0.516748 0.618682 O\n0.083392 0.881318 0.398067 O\n0.983252 0.797926 0.881318 O\n0.083392 0.702074 0.685326 O\n0.381318 0.297926 0.483252 O\n0.618682 0.416608 0.101933 O\n0.101933 0.618682 0.416608 O\n0.702074 0.685326 0.083392 O\n0.685326 0.101933 0.983252 O\n0.483252 0.601933 0.185326 O\n0.185326 0.483252 0.601933 O\n0.202074 0.118682 0.016748 O\n0.583392 0.898067 0.381318 O\n0.118682 0.601933 0.916608 O\n0.314674 0.916608 0.297926 O\n0.185326 0.202074 0.583392 O\n0.601933 0.185326 0.483252 O\n0.314674 0.898067 0.016748 O\n0.297926 0.314674 0.916608 O\n0.898067 0.381318 0.583392 O\n0.118682 0.016748 0.202074 O\n0.381318 0.583392 0.898067 O\n0.916608 0.297926 0.314674 O\n0.016748 0.202074 0.118682 O\n0.916608 0.118682 0.601933 O\n0.297926 0.483252 0.381318 O\n0.483252 0.381318 0.297926 O\n0.202074 0.583392 0.185326 O\n0.016748 0.314674 0.898067 O\n0.898067 0.016748 0.314674 O\n0.601933 0.916608 0.118682 O\n0.583392 0.185326 0.202074 O\n0.881318 0.983252 0.797926 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ge",
"Mo",
"O"
],
"chemical_system": "Ge-Li-Mo-O",
"density": 4.362067855067459,
"density_atomic": 0.0843826534339974,
"volume": 948.0621519276419,
"volume_molar": 7.136704660170957,
"formula_full": "Li12 Ge12 Mo8 O48",
"formula_reduced": "Li3Ge3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -570.4101272400001,
"energy_per_atom": -7.130126590500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.81812724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.387000Z",
"spacegroup": 230
},
{
"id": "mp-1184319",
"created_at": "2022-09-04T14:48:27.849681Z",
"structure_string": "Eu3 Zr1\n1.0\n5.234367 0.000000 0.000000\n0.000000 5.234367 0.000000\n0.000000 0.000000 5.234367\nEu Zr\n3 1\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Eu",
"Zr"
],
"chemical_system": "Eu-Zr",
"density": 6.334845175945337,
"density_atomic": 0.027891218210056645,
"volume": 143.41431664529208,
"volume_molar": 21.591530045928994,
"formula_full": "Eu3 Zr1",
"formula_reduced": "Eu3Zr",
"formula_anonymous": "AB3",
"energy": -37.99764943,
"energy_per_atom": -9.4994123575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.99764943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.2543791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.430000Z",
"spacegroup": 221
},
{
"id": "mp-1224603",
"created_at": "2022-09-04T14:48:25.810619Z",
"structure_string": "Hf3 Ti2 Pb5 O15\n1.0\n2.898166 8.723143 0.000000\n-2.898166 8.723143 0.000000\n0.000000 1.799565 6.873670\nHf Ti Pb O\n3 2 5 15\ndirect\n0.000478 0.000478 0.996425 Hf\n0.602299 0.602299 0.599372 Hf\n0.204060 0.204060 0.195063 Hf\n0.806011 0.806011 0.787417 Ti\n0.405379 0.405379 0.384365 Ti\n0.814812 0.814812 0.276074 Pb\n0.017352 0.017352 0.471915 Pb\n0.624906 0.624906 0.067988 Pb\n0.224169 0.224169 0.676261 Pb\n0.412301 0.412301 0.860794 Pb\n0.696455 0.696455 0.716669 O\n0.296293 0.296293 0.327158 O\n0.889062 0.889062 0.920312 O\n0.487407 0.487407 0.516548 O\n0.092991 0.092991 0.118493 O\n0.505851 0.982666 0.003836 O\n0.093212 0.590666 0.617658 O\n0.691449 0.186620 0.220225 O\n0.297343 0.779958 0.807392 O\n0.898660 0.384398 0.404862 O\n0.982666 0.505851 0.003836 O\n0.590666 0.093212 0.617658 O\n0.186620 0.691449 0.220225 O\n0.779958 0.297343 0.807392 O\n0.384398 0.898660 0.404862 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Hf",
"Ti",
"Pb",
"O"
],
"chemical_system": "Hf-O-Pb-Ti",
"density": 9.112326533397239,
"density_atomic": 0.07193248862093923,
"volume": 347.5481034966252,
"volume_molar": 8.3719344005109,
"formula_full": "Hf3 Ti2 Pb5 O15",
"formula_reduced": "Hf3Ti2(PbO3)5",
"formula_anonymous": "A2B3C5D15",
"energy": -210.22971333,
"energy_per_atom": -8.4091885332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.92471333,
"band_gap": 2.6732,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.457000Z",
"spacegroup": 8
},
{
"id": "mp-1212322",
"created_at": "2022-09-04T14:48:29.744856Z",
"structure_string": "K4 Gd4 H8 C8 S4 O36\n1.0\n8.709332 0.000000 0.000000\n0.000000 6.647614 0.000000\n0.000000 5.691735 13.866771\nK Gd H C S O\n4 4 8 8 4 36\ndirect\n0.152532 0.471010 0.801142 K\n0.847468 0.528990 0.198858 K\n0.652532 0.528990 0.698858 K\n0.347468 0.471010 0.301142 K\n0.761552 0.835189 0.911537 Gd\n0.238448 0.164811 0.088463 Gd\n0.261552 0.164811 0.588463 Gd\n0.738448 0.835189 0.411537 Gd\n0.954624 0.777949 0.580345 H\n0.045376 0.222051 0.419655 H\n0.454624 0.222051 0.919655 H\n0.545376 0.777949 0.080345 H\n0.456255 0.453796 0.923763 H\n0.543745 0.546204 0.076237 H\n0.956255 0.546204 0.576237 H\n0.043745 0.453796 0.423763 H\n0.470265 0.864153 0.768693 C\n0.529735 0.135847 0.231307 C\n0.970265 0.135847 0.731307 C\n0.029735 0.864153 0.268693 C\n0.965343 0.915815 0.719751 C\n0.034657 0.084185 0.280249 C\n0.465343 0.084185 0.780249 C\n0.534657 0.915815 0.219751 C\n0.162055 0.755756 0.977874 S\n0.837945 0.244244 0.022126 S\n0.662055 0.244244 0.522126 S\n0.337945 0.755756 0.477874 S\n0.266836 0.933351 0.501469 O\n0.733164 0.066649 0.498531 O\n0.766836 0.066649 0.998531 O\n0.233164 0.933351 0.001469 O\n0.898557 0.683449 0.553700 O\n0.101443 0.316551 0.446300 O\n0.398557 0.316551 0.946300 O\n0.601443 0.683449 0.053700 O\n0.055010 0.282076 0.672603 O\n0.944990 0.717924 0.327397 O\n0.555010 0.717924 0.827397 O\n0.444990 0.282076 0.172603 O\n0.876250 0.771297 0.774509 O\n0.123750 0.228703 0.225491 O\n0.376250 0.228703 0.725491 O\n0.623750 0.771297 0.274509 O\n0.190189 0.793294 0.875929 O\n0.809811 0.206706 0.124071 O\n0.690189 0.206706 0.624071 O\n0.309811 0.793294 0.375929 O\n0.053110 0.894159 0.656074 O\n0.946890 0.105841 0.343926 O\n0.553110 0.105841 0.843926 O\n0.446890 0.894159 0.156074 O\n0.392179 0.844847 0.701164 O\n0.607821 0.155153 0.298836 O\n0.892179 0.155153 0.798836 O\n0.107821 0.844847 0.201164 O\n0.992298 0.748217 0.997432 O\n0.007702 0.251783 0.002568 O\n0.492298 0.251783 0.502568 O\n0.507702 0.748217 0.497432 O\n0.268991 0.545640 0.542874 O\n0.731009 0.454360 0.457126 O\n0.768991 0.454360 0.957126 O\n0.231009 0.545640 0.042874 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Gd",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Gd-H-K-O-S",
"density": 3.296489393998695,
"density_atomic": 0.07971755874217935,
"volume": 802.8344195409608,
"volume_molar": 7.554346689763376,
"formula_full": "K4 Gd4 H8 C8 S4 O36",
"formula_reduced": "KGdH2C2SO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -492.98357757,
"energy_per_atom": -7.70286839953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.25157757,
"band_gap": 2.793,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.2567125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.490000Z",
"spacegroup": 14
}
]
}