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=nelements&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12157",
"results": [
{
"id": "mp-1223381",
"created_at": "2022-09-04T14:47:18.775787Z",
"structure_string": "Li2 Co2 H24 C6 N12 O15\n1.0\n0.007515 -5.052574 0.018352\n-9.659615 0.014128 0.403942\n0.009974 0.043018 -11.582873\nLi Co H C N O\n2 2 24 6 12 15\ndirect\n0.761947 0.800617 0.186613 Li\n0.262509 0.201496 0.816423 Li\n0.277266 0.268551 0.330876 Co\n0.780021 0.729091 0.671023 Co\n0.062576 0.513117 0.435717 H\n0.553997 0.487372 0.566287 H\n0.119568 0.061519 0.039837 H\n0.625606 0.933502 0.959764 H\n0.081401 0.676598 0.047747 H\n0.600858 0.329669 0.943656 H\n0.910958 0.460076 0.314086 H\n0.423697 0.532139 0.693359 H\n0.866017 0.211076 0.179233 H\n0.365058 0.791397 0.814696 H\n0.102151 0.289347 0.108113 H\n0.594063 0.703244 0.884713 H\n0.956195 0.063622 0.386968 H\n0.468903 0.936926 0.613247 H\n0.215250 0.819274 0.084842 H\n0.714680 0.179993 0.916062 H\n0.028523 0.071171 0.597852 H\n0.529356 0.927707 0.402199 H\n0.186600 0.667089 0.294782 H\n0.700186 0.331018 0.704986 H\n0.815251 0.202577 0.450438 H\n0.317078 0.798897 0.551922 H\n0.394082 0.504041 0.940468 H\n0.588316 0.550284 0.046915 H\n0.380642 0.030715 0.176396 C\n0.885455 0.966480 0.825323 C\n0.358383 0.191140 0.566241 C\n0.858163 0.806911 0.434180 C\n0.481983 0.523572 0.245669 C\n0.990634 0.476545 0.758051 C\n0.248158 0.565753 0.293639 N\n0.769927 0.430079 0.698659 N\n0.067150 0.216509 0.168037 N\n0.565063 0.782103 0.828370 N\n0.093758 0.470888 0.354042 N\n0.598669 0.526147 0.647956 N\n0.162153 0.087018 0.125091 N\n0.668553 0.908314 0.875176 N\n0.994938 0.155381 0.432242 N\n0.499870 0.844426 0.568154 N\n0.123817 0.126333 0.536980 N\n0.623236 0.870274 0.462326 N\n0.478609 0.921883 0.125497 O\n0.987179 0.073592 0.878373 O\n0.468589 0.084420 0.272408 O\n0.969736 0.915291 0.728194 O\n0.556531 0.397257 0.257407 O\n0.057252 0.605433 0.749626 O\n0.615143 0.611004 0.189756 O\n0.124619 0.391049 0.814361 O\n0.456253 0.169695 0.665538 O\n0.954987 0.829418 0.335144 O\n0.468783 0.266525 0.490426 O\n0.969399 0.731073 0.509569 O\n0.041463 0.772859 0.067266 O\n0.549123 0.231405 0.934095 O\n0.578908 0.522897 0.962881 O\n",
"nsites": 61,
"nelements": 6,
"elements": [
"Li",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Li-N-O",
"density": 1.8684903827674453,
"density_atomic": 0.10791047023573634,
"volume": 565.2834230704598,
"volume_molar": 5.580682529549081,
"formula_full": "Li2 Co2 H24 C6 N12 O15",
"formula_reduced": "Li2Co2H24C6(N4O5)3",
"formula_anonymous": "A2B2C6D12E15F24",
"energy": -380.77862323,
"energy_per_atom": -6.242272511967213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.19762323,
"band_gap": 1.2679999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.756000Z",
"spacegroup": 1
},
{
"id": "mp-726800",
"created_at": "2022-09-04T14:47:18.526337Z",
"structure_string": "Mn4 Si4 Sn1 B2 H2 O18\n1.0\n6.280666 0.000760 3.207083\n1.896679 7.216660 0.005833\n-0.012904 0.001210 7.774642\nMn Si Sn B H O\n4 4 1 2 2 18\ndirect\n0.694323 0.711156 0.264129 Mn\n0.305693 0.288812 0.735895 Mn\n0.190094 0.722702 0.264661 Mn\n0.809831 0.277367 0.735328 Mn\n0.924995 0.674164 0.758610 Si\n0.075013 0.325831 0.241390 Si\n0.469206 0.676501 0.776474 Si\n0.530799 0.323500 0.223524 Si\n0.999998 0.000000 0.999996 Sn\n0.250583 0.876373 0.569654 B\n0.749418 0.123626 0.430345 B\n0.671422 0.954225 0.660089 H\n0.328581 0.045773 0.339911 H\n0.143016 0.043656 0.708727 O\n0.856990 0.956339 0.291274 O\n0.876937 0.779656 0.965276 O\n0.123069 0.220340 0.034725 O\n0.435133 0.750783 0.589564 O\n0.564875 0.249211 0.410437 O\n0.273645 0.804779 0.977911 O\n0.726361 0.195219 0.022085 O\n0.090751 0.770017 0.578513 O\n0.909254 0.229979 0.421486 O\n0.698629 0.730288 0.736154 O\n0.301375 0.269707 0.263841 O\n0.014137 0.451432 0.735590 O\n0.985865 0.548564 0.264410 O\n0.491092 0.457637 0.789951 O\n0.508909 0.542364 0.210049 O\n0.354371 0.913922 0.361844 O\n0.645633 0.086075 0.638155 O\n",
"nsites": 31,
"nelements": 6,
"elements": [
"Mn",
"Si",
"Sn",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mn-O-Si-Sn",
"density": 3.589750987024499,
"density_atomic": 0.08789743984069025,
"volume": 352.68376480800765,
"volume_molar": 6.851326694969536,
"formula_full": "Mn4 Si4 Sn1 B2 H2 O18",
"formula_reduced": "Mn4Si4SnB2(HO9)2",
"formula_anonymous": "AB2C2D4E4F18",
"energy": -252.51436211,
"energy_per_atom": -8.145624584193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.47636211,
"band_gap": 2.7959000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.499000Z",
"spacegroup": 2
},
{
"id": "mp-760210",
"created_at": "2022-09-04T14:47:18.674788Z",
"structure_string": "Na4 Li8 Ni4 P4 C4 O28\n1.0\n0.366694 5.054724 0.000037\n-0.001249 0.000137 13.142522\n8.461381 0.140520 -0.000733\nNa Li Ni P C O\n4 8 4 4 4 28\ndirect\n0.271980 0.010835 0.266840 Na\n0.271978 0.510892 0.266899 Na\n0.727834 0.260994 0.733179 Na\n0.727943 0.761010 0.733143 Na\n0.786074 0.136900 0.102172 Li\n0.786170 0.636856 0.102138 Li\n0.213916 0.386883 0.897876 Li\n0.213942 0.886922 0.897776 Li\n0.263769 0.247418 0.276846 Li\n0.263965 0.747390 0.276855 Li\n0.736180 0.997531 0.723181 Li\n0.736181 0.497560 0.723221 Li\n0.790025 0.875692 0.336574 Ni\n0.210219 0.625757 0.663289 Ni\n0.789719 0.375710 0.336783 Ni\n0.210132 0.125778 0.663231 Ni\n0.730083 0.128072 0.411730 P\n0.730180 0.628035 0.411704 P\n0.269801 0.378037 0.588306 P\n0.269897 0.878035 0.588245 P\n0.689117 0.382099 0.047362 C\n0.689140 0.882120 0.047266 C\n0.310816 0.132071 0.952684 C\n0.310989 0.632065 0.952707 C\n0.388981 0.144473 0.092586 O\n0.389143 0.644428 0.092623 O\n0.610988 0.394575 0.907468 O\n0.611007 0.894633 0.907384 O\n0.937549 0.381426 0.073971 O\n0.937605 0.881480 0.073891 O\n0.062374 0.131453 0.926064 O\n0.062549 0.631439 0.926102 O\n0.514664 0.369816 0.169559 O\n0.514767 0.869814 0.169476 O\n0.485229 0.119901 0.830432 O\n0.485381 0.619870 0.830450 O\n0.797720 0.034166 0.302845 O\n0.797667 0.534156 0.302876 O\n0.202196 0.284251 0.697236 O\n0.202249 0.784242 0.697281 O\n0.843704 0.219272 0.308818 O\n0.843814 0.719263 0.308695 O\n0.156162 0.469348 0.691184 O\n0.156313 0.969340 0.691059 O\n0.148600 0.370682 0.427954 O\n0.148711 0.870616 0.427927 O\n0.851265 0.120792 0.572095 O\n0.851369 0.620807 0.572031 O\n0.423176 0.139448 0.443553 O\n0.423240 0.639477 0.443588 O\n0.576710 0.389428 0.556451 O\n0.576837 0.889367 0.556349 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-P",
"density": 2.964160453491335,
"density_atomic": 0.09262100219293508,
"volume": 561.4277406724761,
"volume_molar": 6.501917078650824,
"formula_full": "Na4 Li8 Ni4 P4 C4 O28",
"formula_reduced": "NaLi2NiPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -358.91012467,
"energy_per_atom": -6.9021177821153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.51012467,
"band_gap": 3.5529,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.683000Z",
"spacegroup": 4
},
{
"id": "mp-696200",
"created_at": "2022-09-04T14:47:20.219614Z",
"structure_string": "Cu4 H80 C8 S12 N32 O32\n1.0\n8.388608 0.000000 0.000000\n0.000000 13.412188 0.000000\n0.000000 9.152660 14.489913\nCu H C S N O\n4 80 8 12 32 32\ndirect\n0.539045 0.870237 0.644593 Cu\n0.039045 0.129763 0.855407 Cu\n0.460955 0.129763 0.355407 Cu\n0.960955 0.870237 0.144593 Cu\n0.712879 0.181320 0.556465 H\n0.212879 0.818680 0.943535 H\n0.287121 0.818680 0.443535 H\n0.787121 0.181320 0.056465 H\n0.242987 0.682953 0.843404 H\n0.742987 0.317047 0.656596 H\n0.757013 0.317047 0.156596 H\n0.257013 0.682953 0.343404 H\n0.501174 0.062538 0.641625 H\n0.001174 0.937462 0.858375 H\n0.498826 0.937462 0.358375 H\n0.998826 0.062538 0.141625 H\n0.280173 0.887883 0.720359 H\n0.780173 0.112117 0.779641 H\n0.719827 0.112117 0.279641 H\n0.219827 0.887883 0.220359 H\n0.666916 0.990539 0.702842 H\n0.166916 0.009461 0.797158 H\n0.333084 0.009461 0.297158 H\n0.833084 0.990539 0.202842 H\n0.435495 0.832143 0.795396 H\n0.935495 0.167857 0.704604 H\n0.564505 0.167857 0.204604 H\n0.064505 0.832143 0.295396 H\n0.909498 0.104111 0.404874 H\n0.409498 0.895889 0.095126 H\n0.090502 0.895889 0.595126 H\n0.590502 0.104111 0.904874 H\n0.327827 0.480165 0.773155 H\n0.827827 0.519835 0.726845 H\n0.672173 0.519835 0.226845 H\n0.172173 0.480165 0.273155 H\n0.828767 0.293078 0.418861 H\n0.328767 0.706922 0.081139 H\n0.171233 0.706922 0.581139 H\n0.671233 0.293078 0.918861 H\n0.221768 0.411947 0.922743 H\n0.721768 0.588053 0.577257 H\n0.778232 0.588053 0.077257 H\n0.278232 0.411947 0.422743 H\n0.988946 0.228168 0.486631 H\n0.488946 0.771832 0.013369 H\n0.011054 0.771832 0.513369 H\n0.511054 0.228168 0.986631 H\n0.083676 0.509614 0.851710 H\n0.583676 0.490386 0.648290 H\n0.916324 0.490386 0.148290 H\n0.416324 0.509614 0.351710 H\n0.069124 0.022554 0.649152 H\n0.569124 0.977446 0.850848 H\n0.930876 0.977446 0.350848 H\n0.430876 0.022554 0.149152 H\n0.970125 0.912451 0.721436 H\n0.470125 0.087549 0.778564 H\n0.029875 0.087549 0.278564 H\n0.529875 0.912451 0.221436 H\n0.848514 0.671889 0.764303 H\n0.348514 0.328111 0.735697 H\n0.151486 0.328111 0.235697 H\n0.651486 0.671889 0.264303 H\n0.958998 0.681786 0.685233 H\n0.458998 0.318214 0.814767 H\n0.041002 0.318214 0.314767 H\n0.541002 0.681786 0.185233 H\n0.207858 0.617568 0.995733 H\n0.707858 0.382432 0.504267 H\n0.792142 0.382432 0.004267 H\n0.292142 0.617568 0.495733 H\n0.045555 0.688185 0.946077 H\n0.545555 0.311815 0.553923 H\n0.954445 0.311815 0.053923 H\n0.454445 0.688185 0.446077 H\n0.645876 0.505318 0.997732 H\n0.145876 0.494682 0.502268 H\n0.354124 0.494682 0.002268 H\n0.854124 0.505318 0.497732 H\n0.667426 0.576844 0.892586 H\n0.167426 0.423156 0.607414 H\n0.332574 0.423156 0.107414 H\n0.832574 0.576844 0.392586 H\n0.767947 0.060954 0.515699 C\n0.267947 0.939046 0.984301 C\n0.232053 0.939046 0.484301 C\n0.732053 0.060954 0.015699 C\n0.353706 0.646353 0.752096 C\n0.853706 0.353647 0.747904 C\n0.646294 0.353647 0.247904 C\n0.146294 0.646353 0.252096 C\n0.716601 0.928306 0.529345 S\n0.216601 0.071694 0.970655 S\n0.283399 0.071694 0.470655 S\n0.783399 0.928306 0.029345 S\n0.473829 0.698262 0.656450 S\n0.973829 0.301738 0.843550 S\n0.526171 0.301738 0.343550 S\n0.026171 0.698262 0.156450 S\n0.739803 0.796551 0.863061 S\n0.239803 0.203449 0.636939 S\n0.260197 0.203449 0.136939 S\n0.760197 0.796551 0.363061 S\n0.704144 0.096579 0.568331 N\n0.204144 0.903421 0.931669 N\n0.295856 0.903421 0.431669 N\n0.795856 0.096579 0.068331 N\n0.310638 0.714302 0.784043 N\n0.810638 0.285698 0.715957 N\n0.689362 0.285698 0.215957 N\n0.189362 0.714302 0.284043 N\n0.603965 0.018973 0.642210 N\n0.103965 0.981027 0.857790 N\n0.396035 0.981027 0.357790 N\n0.896035 0.018973 0.142210 N\n0.374511 0.828391 0.744479 N\n0.874511 0.171609 0.755521 N\n0.625489 0.171609 0.255521 N\n0.125489 0.828391 0.244479 N\n0.873158 0.129218 0.449657 N\n0.373158 0.870782 0.050343 N\n0.126842 0.870782 0.550343 N\n0.626842 0.129218 0.949657 N\n0.297971 0.536119 0.795737 N\n0.797971 0.463881 0.704263 N\n0.702029 0.463881 0.204263 N\n0.202029 0.536119 0.295737 N\n0.925368 0.239867 0.430743 N\n0.425368 0.760133 0.069257 N\n0.074632 0.760133 0.569257 N\n0.574632 0.239867 0.930743 N\n0.200629 0.498736 0.873328 N\n0.700629 0.501264 0.626672 N\n0.799371 0.501264 0.126672 N\n0.299371 0.498736 0.373328 N\n0.580503 0.827525 0.884744 O\n0.080503 0.172475 0.615256 O\n0.419497 0.172475 0.115256 O\n0.919497 0.827525 0.384744 O\n0.827225 0.910246 0.798424 O\n0.327225 0.089754 0.701576 O\n0.172775 0.089754 0.201576 O\n0.672775 0.910246 0.298424 O\n0.712475 0.733541 0.813892 O\n0.212475 0.266459 0.686108 O\n0.287525 0.266459 0.186108 O\n0.787525 0.733541 0.313892 O\n0.834180 0.723936 0.948325 O\n0.334180 0.276064 0.551675 O\n0.165820 0.276064 0.051675 O\n0.665820 0.723936 0.448325 O\n0.060624 0.935740 0.677804 O\n0.560624 0.064260 0.822196 O\n0.939376 0.064260 0.322196 O\n0.439376 0.935740 0.177804 O\n0.916622 0.625656 0.748062 O\n0.416622 0.374344 0.751938 O\n0.083378 0.374344 0.251938 O\n0.583378 0.625656 0.248062 O\n0.163381 0.690647 0.941212 O\n0.663381 0.309353 0.558788 O\n0.836619 0.309353 0.058788 O\n0.336619 0.690647 0.441212 O\n0.649045 0.495248 0.945273 O\n0.149045 0.504752 0.554727 O\n0.350955 0.504752 0.054727 O\n0.850955 0.495248 0.445273 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.8088701961800298,
"density_atomic": 0.10305141778783167,
"volume": 1630.2541353277477,
"volume_molar": 5.843821355664158,
"formula_full": "Cu4 H80 C8 S12 N32 O32",
"formula_reduced": "CuH20C2S3(NO)8",
"formula_anonymous": "AB2C3D8E8F20",
"energy": -955.44592005,
"energy_per_atom": -5.687178095535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.90992005,
"band_gap": 0.665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9697233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.174000Z",
"spacegroup": 14
},
{
"id": "mp-1234418",
"created_at": "2022-09-04T14:47:14.899575Z",
"structure_string": "Mg1 Cr2 Fe3 Ni1 P6 O24\n1.0\n8.540921 -0.077700 -0.060334\n4.234105 7.426242 -0.059090\n4.229392 2.434039 7.007747\nMg Cr Fe Ni P O\n1 2 3 1 6 24\ndirect\n0.625527 0.625518 0.625952 Mg\n0.999281 0.999612 0.999470 Cr\n0.490139 0.490154 0.490698 Cr\n0.145110 0.144970 0.145136 Fe\n0.345049 0.344575 0.345671 Fe\n0.746826 0.747141 0.746452 Fe\n0.866150 0.865236 0.866440 Ni\n0.050004 0.745284 0.440840 P\n0.440728 0.049931 0.745314 P\n0.745203 0.441097 0.049974 P\n0.244655 0.541741 0.947676 P\n0.542027 0.946930 0.244992 P\n0.947083 0.244514 0.542255 P\n0.089903 0.337260 0.484504 O\n0.337544 0.484047 0.090448 O\n0.065676 0.903295 0.241207 O\n0.483770 0.089983 0.337684 O\n0.004116 0.804619 0.605963 O\n0.250847 0.588554 0.421235 O\n0.241126 0.065909 0.903292 O\n0.420808 0.250697 0.588533 O\n0.148617 0.400810 0.009360 O\n0.589054 0.420865 0.251005 O\n0.101316 0.749239 0.938593 O\n0.400809 0.008333 0.148933 O\n0.606009 0.004243 0.804466 O\n0.903250 0.241453 0.065496 O\n0.389857 0.547265 0.742634 O\n0.804443 0.606199 0.004047 O\n0.547572 0.742309 0.390452 O\n0.749331 0.938370 0.101438 O\n0.742104 0.390022 0.547701 O\n0.008472 0.148844 0.400924 O\n0.491311 0.883847 0.684559 O\n0.938543 0.100874 0.749533 O\n0.684078 0.492155 0.883793 O\n0.883975 0.684416 0.491459 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Cr",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-Ni-O-P",
"density": 3.4162103790586116,
"density_atomic": 0.08234913025228813,
"volume": 449.3065061725036,
"volume_molar": 7.312937904201691,
"formula_full": "Mg1 Cr2 Fe3 Ni1 P6 O24",
"formula_reduced": "MgCr2Fe3Ni(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -288.88827469,
"energy_per_atom": -7.8077912078378375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.09327469,
"band_gap": 1.5713,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.056000Z",
"spacegroup": 146
},
{
"id": "mp-776613",
"created_at": "2022-09-04T14:47:24.578809Z",
"structure_string": "Li4 Ti1 Cu2 Ni3 P6 O24\n1.0\n8.351626 0.000000 0.000000\n3.998173 7.546061 0.000000\n4.115136 2.587079 7.280286\nLi Ti Cu Ni P O\n4 1 2 3 6 24\ndirect\n0.255256 0.640866 0.846384 Li\n0.718392 0.356757 0.157356 Li\n0.351105 0.146721 0.703394 Li\n0.144818 0.705068 0.356603 Li\n0.148790 0.145845 0.153223 Ti\n0.987272 0.993452 0.008640 Cu\n0.507538 0.496320 0.499081 Cu\n0.857247 0.857772 0.852669 Ni\n0.640386 0.643956 0.645389 Ni\n0.357581 0.352028 0.348276 Ni\n0.253257 0.949553 0.548540 P\n0.945377 0.548573 0.256757 P\n0.562943 0.247902 0.960972 P\n0.752042 0.044403 0.462676 P\n0.441792 0.754039 0.031113 P\n0.053979 0.463475 0.754111 P\n0.884417 0.506140 0.705315 O\n0.697236 0.887320 0.486145 O\n0.937279 0.734943 0.091650 O\n0.438949 0.706136 0.885593 O\n0.004013 0.383017 0.188082 O\n0.751875 0.548813 0.412196 O\n0.758131 0.092875 0.928230 O\n0.539630 0.412552 0.782430 O\n0.825695 0.009396 0.606858 O\n0.406375 0.751737 0.557589 O\n0.902101 0.089014 0.259608 O\n0.599396 0.831404 0.967470 O\n0.390723 0.174199 0.029252 O\n0.101827 0.922534 0.739714 O\n0.585688 0.241358 0.447287 O\n0.186451 0.003392 0.383662 O\n0.441420 0.591449 0.219890 O\n0.232741 0.907958 0.083567 O\n0.246655 0.448525 0.584280 O\n0.040133 0.604278 0.821935 O\n0.542920 0.305401 0.110887 O\n0.089952 0.257368 0.903754 O\n0.319722 0.104426 0.516181 O\n0.098900 0.516038 0.326237 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Cu",
"Ni",
"P",
"O"
],
"chemical_system": "Cu-Li-Ni-O-P-Ti",
"density": 3.433260766942375,
"density_atomic": 0.08718066984382875,
"volume": 458.81730516241817,
"volume_molar": 6.907655987029892,
"formula_full": "Li4 Ti1 Cu2 Ni3 P6 O24",
"formula_reduced": "Li4TiCu2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -285.37999502,
"energy_per_atom": -7.1344998755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.26899502,
"band_gap": 0.0508999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9937476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.685000Z",
"spacegroup": 1
},
{
"id": "mp-1235141",
"created_at": "2022-09-04T14:47:27.645419Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.323754 -3.087416 2.398490\n4.504676 -3.455040 -2.586752\n3.823050 -3.208329 5.774824\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.492486 0.002518 0.504926 Rb\n0.255701 0.223588 0.997206 Li\n0.989725 0.508091 0.000307 Cu\n0.521496 0.898522 0.046492 Cu\n0.739077 0.559227 0.756949 H\n0.237258 0.446661 0.229552 H\n0.585509 0.558270 0.955728 H\n0.065961 0.221963 0.708965 S\n0.923884 0.776750 0.291252 S\n0.766727 0.074119 0.778793 O\n0.154982 0.445080 0.774440 O\n0.226759 0.925752 0.213808 O\n0.823629 0.548979 0.237547 O\n0.681762 0.479642 0.899731 O\n0.294899 0.529012 0.087760 O\n0.175158 0.059277 0.802575 O\n0.834756 0.959629 0.193568 O\n0.163588 0.317034 0.498983 O\n0.832434 0.697280 0.500418 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.2244520658349654,
"density_atomic": 0.08260273594929883,
"volume": 230.01659426465136,
"volume_molar": 7.290485830513364,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.0745545,
"energy_per_atom": -5.793397605263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.2045545,
"band_gap": 0.0469000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9993041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.398000Z",
"spacegroup": 1
},
{
"id": "mp-707509",
"created_at": "2022-09-04T14:47:25.922846Z",
"structure_string": "Cu4 H24 Se8 N4 Cl4 O24\n1.0\n7.424937 0.000000 0.000000\n0.000000 9.064819 0.000000\n0.000000 0.000000 12.277478\nCu H Se N Cl O\n4 24 8 4 4 24\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.389326 0.946404 0.074592 H\n0.110674 0.446404 0.425408 H\n0.610674 0.053596 0.574592 H\n0.889326 0.553596 0.925408 H\n0.610674 0.053596 0.925408 H\n0.889326 0.553596 0.574592 H\n0.389326 0.946404 0.425408 H\n0.110674 0.446404 0.074592 H\n0.312473 0.718697 0.250000 H\n0.187527 0.218697 0.250000 H\n0.687527 0.281303 0.750000 H\n0.812473 0.781303 0.750000 H\n0.178464 0.572171 0.250000 H\n0.321536 0.072171 0.250000 H\n0.821536 0.427829 0.750000 H\n0.678464 0.927829 0.750000 H\n0.120011 0.726918 0.319234 H\n0.379989 0.226918 0.180766 H\n0.879989 0.273082 0.819234 H\n0.620011 0.773082 0.680766 H\n0.879989 0.273082 0.680766 H\n0.620011 0.773082 0.819234 H\n0.120011 0.726918 0.180766 H\n0.379989 0.226918 0.319234 H\n0.657414 0.808425 0.076330 Se\n0.842586 0.308425 0.423670 Se\n0.342586 0.191575 0.576330 Se\n0.157414 0.691575 0.923670 Se\n0.342586 0.191575 0.923670 Se\n0.157414 0.691575 0.576330 Se\n0.657414 0.808425 0.423670 Se\n0.842586 0.308425 0.076330 Se\n0.180149 0.685916 0.250000 N\n0.319851 0.185916 0.250000 N\n0.819851 0.314084 0.750000 N\n0.680149 0.814084 0.750000 N\n0.549352 0.520408 0.250000 Cl\n0.950648 0.020408 0.250000 Cl\n0.450648 0.479592 0.750000 Cl\n0.049352 0.979592 0.750000 Cl\n0.559222 0.709318 0.971405 O\n0.940778 0.209318 0.528595 O\n0.440778 0.290682 0.471405 O\n0.059222 0.790682 0.028595 O\n0.440778 0.290682 0.028595 O\n0.059222 0.790682 0.471405 O\n0.559222 0.709318 0.528595 O\n0.940778 0.209318 0.971405 O\n0.737860 0.956569 0.000693 O\n0.762140 0.456569 0.499307 O\n0.262140 0.043431 0.500693 O\n0.237860 0.543431 0.999307 O\n0.262140 0.043431 0.999307 O\n0.237860 0.543431 0.500693 O\n0.737860 0.956569 0.499307 O\n0.762140 0.456569 0.000693 O\n0.461935 0.893015 0.133615 O\n0.038065 0.393015 0.366385 O\n0.538065 0.106985 0.633615 O\n0.961935 0.606985 0.866385 O\n0.538065 0.106985 0.866385 O\n0.961935 0.606985 0.633615 O\n0.461935 0.893015 0.366385 O\n0.038065 0.393015 0.133615 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Cu",
"H",
"Se",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-N-O-Se",
"density": 2.997930856169239,
"density_atomic": 0.08229014701949763,
"volume": 826.3443736938304,
"volume_molar": 7.318179609732778,
"formula_full": "Cu4 H24 Se8 N4 Cl4 O24",
"formula_reduced": "CuH6Se2NClO6",
"formula_anonymous": "ABCD2E6F6",
"energy": -354.93427391999995,
"energy_per_atom": -5.219621675294117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.54627392,
"band_gap": 0.1226999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9981998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.281000Z",
"spacegroup": 62
},
{
"id": "mp-725081",
"created_at": "2022-09-04T14:47:28.483142Z",
"structure_string": "K4 Hg4 C8 N8 Cl4 O4\n1.0\n4.426588 0.000000 0.000000\n0.000000 8.988935 0.000000\n0.000000 0.000000 18.212586\nK Hg C N Cl O\n4 4 8 8 4 4\ndirect\n0.750000 0.263226 0.514366 K\n0.750000 0.763226 0.985634 K\n0.250000 0.736774 0.485634 K\n0.250000 0.236774 0.014366 K\n0.250000 0.516272 0.751108 Hg\n0.250000 0.016272 0.748892 Hg\n0.750000 0.483728 0.248892 Hg\n0.750000 0.983728 0.251108 Hg\n0.250000 0.551843 0.861874 C\n0.250000 0.051843 0.638126 C\n0.750000 0.448157 0.138126 C\n0.750000 0.948157 0.361874 C\n0.250000 0.482801 0.639922 C\n0.250000 0.982801 0.860078 C\n0.750000 0.517199 0.360078 C\n0.750000 0.017199 0.139922 C\n0.250000 0.576692 0.924802 N\n0.250000 0.076692 0.575198 N\n0.750000 0.423308 0.075198 N\n0.750000 0.923308 0.424802 N\n0.250000 0.461656 0.576651 N\n0.250000 0.961656 0.923349 N\n0.750000 0.538344 0.423349 N\n0.750000 0.038344 0.076651 N\n0.750000 0.265591 0.778723 Cl\n0.750000 0.765591 0.721277 Cl\n0.250000 0.734409 0.221277 Cl\n0.250000 0.234409 0.278723 Cl\n0.250000 0.235080 0.412491 O\n0.250000 0.735080 0.087509 O\n0.750000 0.764920 0.587509 O\n0.750000 0.264920 0.912491 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"K",
"Hg",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Hg-K-N-O",
"density": 3.1454037919326066,
"density_atomic": 0.04415714848781893,
"volume": 724.6844756931583,
"volume_molar": 13.637974747534368,
"formula_full": "K4 Hg4 C8 N8 Cl4 O4",
"formula_reduced": "KHgC2N2ClO",
"formula_anonymous": "ABCDE2F2",
"energy": -175.9677987,
"energy_per_atom": -5.498993709375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.8757987,
"band_gap": 0.5758000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0004029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.254000Z",
"spacegroup": 62
},
{
"id": "mp-1201772",
"created_at": "2022-09-04T14:47:24.559055Z",
"structure_string": "Mo4 H48 C16 S8 Br8 O16\n1.0\n13.214440 0.000000 0.000000\n0.000000 8.419507 0.000000\n0.000000 8.200172 13.325395\nMo H C S Br O\n4 48 16 8 8 16\ndirect\n0.763291 0.195329 0.554495 Mo\n0.736709 0.195329 0.054495 Mo\n0.236709 0.804671 0.445505 Mo\n0.263291 0.804671 0.945505 Mo\n0.436074 0.158304 0.415890 H\n0.063926 0.158304 0.915890 H\n0.563926 0.841696 0.584110 H\n0.936074 0.841696 0.084110 H\n0.421737 0.371311 0.296787 H\n0.078263 0.371311 0.796787 H\n0.578263 0.628689 0.703213 H\n0.921737 0.628689 0.203213 H\n0.508192 0.194317 0.309270 H\n0.991808 0.194317 0.809270 H\n0.491808 0.805683 0.690730 H\n0.008192 0.805683 0.190730 H\n0.655759 0.399715 0.235713 H\n0.844241 0.399715 0.735713 H\n0.344241 0.600285 0.764287 H\n0.155759 0.600285 0.264287 H\n0.578967 0.600715 0.205966 H\n0.921033 0.600715 0.705966 H\n0.421033 0.399285 0.794034 H\n0.078967 0.399285 0.294034 H\n0.698767 0.565078 0.268581 H\n0.801233 0.565078 0.768581 H\n0.301233 0.434922 0.731419 H\n0.198767 0.434922 0.231419 H\n0.608465 0.810395 0.405655 H\n0.891535 0.810395 0.905655 H\n0.391535 0.189605 0.594345 H\n0.108465 0.189605 0.094345 H\n0.706543 0.966905 0.398354 H\n0.793457 0.966905 0.898354 H\n0.293457 0.033095 0.601646 H\n0.206543 0.033095 0.101646 H\n0.707569 0.883215 0.312985 H\n0.792431 0.883215 0.812985 H\n0.292431 0.116785 0.687015 H\n0.207569 0.116785 0.187015 H\n0.888557 0.789963 0.350536 H\n0.611443 0.789963 0.850536 H\n0.111443 0.210037 0.649464 H\n0.388557 0.210037 0.149464 H\n0.900358 0.859340 0.441236 H\n0.599642 0.859340 0.941236 H\n0.099642 0.140660 0.558764 H\n0.400358 0.140660 0.058764 H\n0.938657 0.629092 0.474669 H\n0.561343 0.629092 0.974669 H\n0.061343 0.370908 0.525331 H\n0.438657 0.370908 0.025331 H\n0.475023 0.261165 0.346921 C\n0.024977 0.261165 0.846921 C\n0.524977 0.738835 0.653079 C\n0.975023 0.738835 0.153079 C\n0.633067 0.496613 0.259190 C\n0.866933 0.496613 0.759190 C\n0.366933 0.503387 0.740810 C\n0.133067 0.503387 0.240810 C\n0.688450 0.849598 0.388943 C\n0.811550 0.849598 0.888943 C\n0.311550 0.150402 0.611057 C\n0.188450 0.150402 0.111057 C\n0.885181 0.742573 0.430454 C\n0.614819 0.742573 0.930454 C\n0.114819 0.257427 0.569546 C\n0.385181 0.257427 0.069546 C\n0.571297 0.371706 0.378941 S\n0.928703 0.371706 0.878941 S\n0.428703 0.628294 0.621059 S\n0.071297 0.628294 0.121059 S\n0.761292 0.653332 0.478659 S\n0.738708 0.653332 0.978659 S\n0.238708 0.346668 0.521341 S\n0.261292 0.346668 0.021341 S\n0.609920 0.223967 0.647897 Br\n0.890080 0.223967 0.147897 Br\n0.390080 0.776033 0.352103 Br\n0.109920 0.776033 0.852103 Br\n0.883076 0.241019 0.413905 Br\n0.616924 0.241019 0.913905 Br\n0.116924 0.758981 0.586095 Br\n0.383076 0.758981 0.086095 Br\n0.757760 0.955126 0.616236 O\n0.742240 0.955126 0.116236 O\n0.242240 0.044874 0.383764 O\n0.257760 0.044874 0.883764 O\n0.852541 0.239573 0.620531 O\n0.647459 0.239573 0.120531 O\n0.147459 0.760427 0.379469 O\n0.352541 0.760427 0.879469 O\n0.739942 0.506103 0.450150 O\n0.760058 0.506103 0.950150 O\n0.260058 0.493897 0.549850 O\n0.239942 0.493897 0.049850 O\n0.644045 0.210954 0.448046 O\n0.855955 0.210954 0.948046 O\n0.355955 0.789046 0.551954 O\n0.144045 0.789046 0.051954 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"S",
"Br",
"O"
],
"chemical_system": "Br-C-H-Mo-O-S",
"density": 1.989252545245245,
"density_atomic": 0.06745039273787136,
"volume": 1482.5710561630729,
"volume_molar": 8.92825158691589,
"formula_full": "Mo4 H48 C16 S8 Br8 O16",
"formula_reduced": "MoH12C4S2(BrO2)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -537.0475916600001,
"energy_per_atom": -5.370475916600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.9755916600001,
"band_gap": 2.5453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.489000Z",
"spacegroup": 14
},
{
"id": "mp-696633",
"created_at": "2022-09-04T14:47:26.249196Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.676526 0.000000 0.000000\n-2.820041 -6.624920 0.000000\n-3.219325 0.358254 -22.184828\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.555876 0.270378 0.132115 Ca\n0.044331 0.758340 0.069434 Ca\n0.163710 0.255332 0.328544 Ca\n0.633626 0.739862 0.266274 Ca\n0.777606 0.238007 0.521962 Ca\n0.231565 0.726232 0.464434 Ca\n0.332589 0.193834 0.740676 Ca\n0.737444 0.861417 0.689836 Ca\n0.991793 0.206352 0.938852 Ca\n0.455309 0.819314 0.865895 Ca\n0.878586 0.551061 0.798193 Ta\n0.532397 0.525820 0.996506 Ti\n0.513190 0.011311 0.005649 Ti\n0.096338 0.500879 0.198608 Ti\n0.098236 0.002669 0.200422 Ti\n0.698411 0.497412 0.394961 Ti\n0.696072 0.999715 0.392298 Ti\n0.317259 0.490311 0.602826 Ti\n0.335499 0.039867 0.588250 Ti\n0.995755 0.682656 0.607970 Al\n0.565053 0.748972 0.127782 Si\n0.019060 0.236371 0.075425 Si\n0.164037 0.747492 0.326009 Si\n0.632127 0.247173 0.269455 Si\n0.761943 0.756028 0.521525 Si\n0.240246 0.258807 0.466358 Si\n0.286580 0.732112 0.724535 Si\n0.838318 0.281345 0.672277 Si\n0.967866 0.771335 0.928744 Si\n0.454629 0.234686 0.879574 Si\n0.228354 0.368392 0.033900 O\n0.448016 0.886028 0.086580 O\n0.533822 0.252903 0.029815 O\n0.646287 0.619567 0.083982 O\n0.829374 0.061706 0.030078 O\n0.770888 0.893948 0.176754 O\n0.943017 0.358498 0.121962 O\n0.086169 0.741356 0.173273 O\n0.796451 0.407561 0.226189 O\n0.148375 0.106968 0.117750 O\n0.048708 0.884943 0.285366 O\n0.398371 0.585315 0.171281 O\n0.113491 0.244588 0.227794 O\n0.242590 0.612133 0.283685 O\n0.427117 0.093631 0.222880 O\n0.372193 0.896269 0.374134 O\n0.554873 0.381491 0.312757 O\n0.693778 0.750561 0.370725 O\n0.396699 0.417080 0.421261 O\n0.749173 0.110198 0.311418 O\n0.628751 0.879893 0.485060 O\n0.003319 0.590219 0.371973 O\n0.711079 0.248658 0.421660 O\n0.836930 0.609142 0.483128 O\n0.031033 0.098515 0.422879 O\n0.989774 0.911353 0.563550 O\n0.171195 0.389803 0.513036 O\n0.262688 0.746718 0.578587 O\n0.968983 0.425379 0.616882 O\n0.378379 0.136714 0.508543 O\n0.086832 0.785762 0.682017 O\n0.664606 0.619584 0.582645 O\n0.303075 0.234132 0.630796 O\n0.384618 0.600403 0.687565 O\n0.641950 0.105312 0.626228 O\n0.483526 0.942054 0.746485 O\n0.752999 0.407493 0.715440 O\n0.820755 0.767420 0.780358 O\n0.613139 0.377421 0.829436 O\n0.982378 0.179114 0.712126 O\n0.830704 0.895395 0.895899 O\n0.183886 0.601348 0.783076 O\n0.050156 0.452421 0.015150 O\n0.026720 0.628418 0.882839 O\n0.269586 0.061203 0.836815 O\n0.185506 0.921063 0.973638 O\n0.372617 0.374751 0.918262 O\n0.470436 0.737306 0.971434 O\n0.602201 0.131739 0.924022 O\n0.813540 0.615008 0.976748 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.507116471128584,
"density_atomic": 0.08152723964057088,
"volume": 981.2671243708972,
"volume_molar": 7.386660932652462,
"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -655.66291867,
"energy_per_atom": -8.195786483374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.41291867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0105336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.935000Z",
"spacegroup": 1
},
{
"id": "mp-684950",
"created_at": "2022-09-04T14:47:28.022314Z",
"structure_string": "K1 Na1 Zr2 Be1 P4 O16\n1.0\n7.436959 0.000000 0.000000\n-1.935029 7.597377 0.000000\n-3.343055 -3.330752 6.371033\nK Na Zr Be P O\n1 1 2 1 4 16\ndirect\n0.253269 0.953168 0.397911 K\n0.961509 0.057880 0.927526 Na\n0.336147 0.757565 0.924746 Zr\n0.420319 0.538927 0.480177 Zr\n0.888476 0.548056 0.237762 Be\n0.635533 0.414626 0.779193 P\n0.720485 0.790750 0.416215 P\n0.869499 0.252999 0.612928 P\n0.674311 0.250437 0.305245 P\n0.689427 0.450450 0.995366 O\n0.742001 0.578391 0.740758 O\n0.126897 0.873517 0.822917 O\n0.385774 0.329812 0.617950 O\n0.714056 0.238331 0.709346 O\n0.423260 0.737335 0.709452 O\n0.881272 0.757075 0.349113 O\n0.125914 0.370169 0.196152 O\n0.864201 0.424368 0.354291 O\n0.484066 0.296053 0.299009 O\n0.162738 0.878899 0.026344 O\n0.508612 0.770140 0.232255 O\n0.091369 0.430360 0.763196 O\n0.609107 0.057253 0.123642 O\n0.131882 0.571158 0.260648 O\n0.888874 0.051383 0.585160 O\n",
"nsites": 25,
"nelements": 6,
"elements": [
"K",
"Na",
"Zr",
"Be",
"P",
"O"
],
"chemical_system": "Be-K-Na-O-P-Zr",
"density": 2.9220076089098956,
"density_atomic": 0.06944981435598163,
"volume": 359.9721645310169,
"volume_molar": 8.671212177950654,
"formula_full": "K1 Na1 Zr2 Be1 P4 O16",
"formula_reduced": "KNaZr2Be(PO4)4",
"formula_anonymous": "ABCD2E4F16",
"energy": -178.66744934,
"energy_per_atom": -7.146697973599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.09144934,
"band_gap": 2.6594,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.040000Z",
"spacegroup": 1
}
]
}