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=-is_theoretical&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=54",
"results": [
{
"id": "mp-1022978",
"created_at": "2022-09-04T14:47:14.058871Z",
"structure_string": "Mg12 Mn2 Sn2\n1.0\n4.964773 0.000000 0.000000\n0.000000 6.346632 0.000000\n0.000000 0.000000 10.862485\nMg Mn Sn\n12 2 2\ndirect\n0.000000 0.744703 0.581856 Mg\n0.000000 0.255297 0.581856 Mg\n0.000000 0.000000 0.333519 Mg\n0.500000 0.744672 0.414268 Mg\n0.500000 0.255328 0.414268 Mg\n0.500000 0.000000 0.167858 Mg\n0.000000 0.244703 0.081856 Mg\n0.000000 0.755297 0.081856 Mg\n0.000000 0.500000 0.833519 Mg\n0.500000 0.244672 0.914268 Mg\n0.500000 0.755328 0.914268 Mg\n0.500000 0.500000 0.667858 Mg\n0.000000 0.000000 0.833928 Mn\n0.000000 0.500000 0.333928 Mn\n0.500000 0.000000 0.672448 Sn\n0.500000 0.500000 0.172448 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Sn"
],
"chemical_system": "Mg-Mn-Sn",
"density": 3.0999037395143185,
"density_atomic": 0.04674639014585653,
"volume": 342.2724182568394,
"volume_molar": 12.882579256301755,
"formula_full": "Mg12 Mn2 Sn2",
"formula_reduced": "Mg6MnSn",
"formula_anonymous": "ABC6",
"energy": -44.75505399,
"energy_per_atom": -2.797190874375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.75505399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8945507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.225000Z",
"spacegroup": 38
},
{
"id": "mp-1044811",
"created_at": "2022-09-04T14:47:12.961844Z",
"structure_string": "Ba6 Mn6 Al3 F33\n1.0\n3.742886 -6.482868 0.000000\n3.742886 6.482868 0.000000\n0.000000 0.000000 14.498878\nBa Mn Al F\n6 6 3 33\ndirect\n0.866149 0.856650 0.666234 Ba\n0.506751 0.155925 0.799964 Ba\n0.990502 0.133851 0.999568 Ba\n0.844075 0.350826 0.466631 Ba\n0.649174 0.493249 0.133297 Ba\n0.143350 0.009498 0.332901 Ba\n0.962303 0.660129 0.888634 Mn\n0.126274 0.431830 0.725304 Mn\n0.568170 0.694443 0.391971 Mn\n0.697826 0.037697 0.221968 Mn\n0.305557 0.873726 0.058638 Mn\n0.339871 0.302174 0.555301 Mn\n0.501892 0.679977 0.871908 Al\n0.178085 0.498108 0.205241 Al\n0.320023 0.821915 0.538575 Al\n0.994277 0.753852 0.027703 F\n0.827887 0.354647 0.925983 F\n0.759576 0.005723 0.361037 F\n0.425707 0.084075 0.489450 F\n0.871521 0.905038 0.182392 F\n0.237741 0.292703 0.186780 F\n0.915925 0.341632 0.156117 F\n0.707297 0.945038 0.853447 F\n0.033517 0.128479 0.515726 F\n0.612852 0.009122 0.083302 F\n0.658368 0.574293 0.822784 F\n0.246148 0.240424 0.694370 F\n0.611255 0.681585 0.981019 F\n0.367549 0.168734 0.020804 F\n0.070331 0.388745 0.314353 F\n0.645353 0.473240 0.592649 F\n0.331747 0.785177 0.912690 F\n0.396271 0.387148 0.416635 F\n0.307671 0.734703 0.418908 F\n0.318415 0.929669 0.647686 F\n0.427032 0.692329 0.752241 F\n0.831266 0.198814 0.687471 F\n0.801186 0.632451 0.354138 F\n0.453431 0.668253 0.246024 F\n0.990878 0.603729 0.749968 F\n0.094962 0.966483 0.849059 F\n0.526760 0.172113 0.259316 F\n0.273824 0.423390 0.876893 F\n0.149567 0.726176 0.210226 F\n0.265297 0.572968 0.085574 F\n0.054962 0.762259 0.520113 F\n0.214823 0.546569 0.579357 F\n0.576610 0.850433 0.543559 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Al",
"F"
],
"chemical_system": "Al-Ba-F-Mn",
"density": 4.393087095210922,
"density_atomic": 0.0682186416557747,
"volume": 703.6199905914839,
"volume_molar": 8.827705468524567,
"formula_full": "Ba6 Mn6 Al3 F33",
"formula_reduced": "Ba2Mn2AlF11",
"formula_anonymous": "AB2C2D11",
"energy": -315.00529514000004,
"energy_per_atom": -6.562610315416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.75129514,
"band_gap": 0.0687999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0018772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.541000Z",
"spacegroup": 145
},
{
"id": "mp-1225925",
"created_at": "2022-09-04T14:47:14.106199Z",
"structure_string": "Fe8 Te16 Br4 Cl4 O40\n1.0\n0.000000 -6.684309 0.000000\n-12.835725 0.000000 4.167040\n-0.015298 0.000000 -14.492271\nFe Te Br Cl O\n8 16 4 4 40\ndirect\n0.501975 0.881920 0.523303 Fe\n0.001975 0.118080 0.976697 Fe\n0.498025 0.118080 0.476697 Fe\n0.998025 0.881920 0.023303 Fe\n0.792540 0.062836 0.642733 Fe\n0.292540 0.937164 0.857267 Fe\n0.207459 0.937164 0.357267 Fe\n0.707460 0.062836 0.142733 Fe\n0.308280 0.109303 0.714310 Te\n0.808280 0.890697 0.785690 Te\n0.691720 0.890697 0.285690 Te\n0.191720 0.109303 0.214310 Te\n0.796356 0.282610 0.857667 Te\n0.296356 0.717390 0.642333 Te\n0.203644 0.717390 0.142333 Te\n0.703644 0.282610 0.357667 Te\n0.985213 0.800411 0.480711 Te\n0.485212 0.199589 0.019289 Te\n0.014788 0.199589 0.519289 Te\n0.514787 0.800411 0.980711 Te\n0.966300 0.364856 0.140340 Te\n0.466300 0.635144 0.359660 Te\n0.033700 0.635144 0.859660 Te\n0.533700 0.364856 0.640340 Te\n0.220347 0.437353 0.044587 Br\n0.720347 0.562647 0.455413 Br\n0.779653 0.562647 0.955413 Br\n0.279653 0.437353 0.544587 Br\n0.141846 0.382321 0.778909 Cl\n0.641846 0.617679 0.721091 Cl\n0.858154 0.617679 0.221091 Cl\n0.358154 0.382321 0.278909 Cl\n0.053042 0.785322 0.607833 O\n0.553042 0.214678 0.892167 O\n0.946958 0.214678 0.392167 O\n0.446958 0.785322 0.107833 O\n0.215598 0.886998 0.480828 O\n0.715599 0.113002 0.019172 O\n0.784401 0.113002 0.519172 O\n0.284401 0.886998 0.980828 O\n0.486969 0.037088 0.602903 O\n0.986969 0.962912 0.897097 O\n0.513031 0.962912 0.397097 O\n0.013031 0.037088 0.102903 O\n0.987351 0.187303 0.877666 O\n0.487351 0.812697 0.622334 O\n0.012649 0.812697 0.122334 O\n0.512649 0.187303 0.377666 O\n0.800225 0.910242 0.552092 O\n0.300225 0.089758 0.947908 O\n0.199775 0.089758 0.447908 O\n0.699775 0.910242 0.052092 O\n0.730176 0.212814 0.724931 O\n0.230176 0.787186 0.775069 O\n0.269824 0.787186 0.275069 O\n0.769824 0.212814 0.224931 O\n0.091641 0.230395 0.092259 O\n0.591641 0.769605 0.407741 O\n0.908359 0.769605 0.907741 O\n0.408359 0.230395 0.592259 O\n0.253669 0.986994 0.746342 O\n0.753669 0.013006 0.753658 O\n0.746331 0.013006 0.253658 O\n0.246331 0.986994 0.246342 O\n0.760909 0.337376 0.048102 O\n0.260909 0.662624 0.451898 O\n0.239091 0.662624 0.951898 O\n0.739091 0.337376 0.548102 O\n0.075973 0.098950 0.636601 O\n0.575973 0.901050 0.863399 O\n0.924027 0.901050 0.363399 O\n0.424027 0.098950 0.136601 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Fe",
"Te",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-Fe-O-Te",
"density": 4.792397384611662,
"density_atomic": 0.05788557125017639,
"volume": 1243.833280815737,
"volume_molar": 10.403526526451355,
"formula_full": "Fe8 Te16 Br4 Cl4 O40",
"formula_reduced": "Fe2Te4BrClO10",
"formula_anonymous": "ABC2D4E10",
"energy": -435.99995344,
"energy_per_atom": -6.055554908888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.87995344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0024457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.687000Z",
"spacegroup": 14
},
{
"id": "mp-1208536",
"created_at": "2022-09-04T14:47:14.129884Z",
"structure_string": "Tb4 Al2 Ge12\n1.0\n4.327136 4.201530 0.000000\n-4.327136 4.201530 0.000000\n0.000000 2.140449 10.305730\nTb Al Ge\n4 2 12\ndirect\n0.665332 0.161374 0.339372 Tb\n0.334668 0.838626 0.660628 Tb\n0.838626 0.334668 0.660628 Tb\n0.161374 0.665332 0.339372 Tb\n0.200105 0.200105 0.196941 Al\n0.799895 0.799895 0.803059 Al\n0.852470 0.852470 0.560673 Ge\n0.147530 0.147530 0.439327 Ge\n0.509318 0.509318 0.118485 Ge\n0.490682 0.490682 0.881515 Ge\n0.638782 0.638782 0.413486 Ge\n0.361218 0.361218 0.586514 Ge\n0.930503 0.930503 0.118386 Ge\n0.069497 0.069497 0.881614 Ge\n0.505401 0.934213 0.118230 Ge\n0.494599 0.065787 0.881770 Ge\n0.065787 0.494599 0.881770 Ge\n0.934213 0.505401 0.118230 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Tb",
"density": 6.918804497550809,
"density_atomic": 0.04803477218283375,
"volume": 374.72853897353724,
"volume_molar": 12.537044491598817,
"formula_full": "Tb4 Al2 Ge12",
"formula_reduced": "Tb2AlGe6",
"formula_anonymous": "AB2C6",
"energy": -88.89030289,
"energy_per_atom": -4.938350160555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.89030289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.800000Z",
"spacegroup": 12
},
{
"id": "mp-1223403",
"created_at": "2022-09-04T14:47:14.081441Z",
"structure_string": "K1 P2 W6 O22\n1.0\n5.452359 0.000000 0.000000\n0.000000 6.810613 0.000000\n0.000000 0.581766 12.125033\nK P W O\n1 2 6 22\ndirect\n0.000000 0.139211 0.502470 K\n0.000000 0.666760 0.597052 P\n0.500000 0.334493 0.401971 P\n0.000000 0.646811 0.314475 W\n0.500000 0.357481 0.685327 W\n0.000000 0.008209 0.809721 W\n0.500000 0.991909 0.191468 W\n0.000000 0.328508 0.061138 W\n0.500000 0.671140 0.940235 W\n0.232730 0.543838 0.618259 O\n0.736769 0.452109 0.382138 O\n0.263231 0.452109 0.382138 O\n0.767270 0.543838 0.618259 O\n0.000000 0.745098 0.473595 O\n0.500000 0.255047 0.525783 O\n0.751587 0.820702 0.270639 O\n0.251012 0.180402 0.728179 O\n0.748988 0.180402 0.728179 O\n0.248413 0.820702 0.270639 O\n0.000000 0.851909 0.664783 O\n0.500000 0.148424 0.335184 O\n0.000000 0.169994 0.928464 O\n0.500000 0.829598 0.071297 O\n0.749943 0.157509 0.132313 O\n0.250388 0.842141 0.868024 O\n0.749612 0.842141 0.868024 O\n0.250057 0.157509 0.132313 O\n0.000000 0.498531 0.193413 O\n0.500000 0.502213 0.807465 O\n0.250569 0.500580 0.999777 O\n0.749431 0.500580 0.999777 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"P",
"W",
"O"
],
"chemical_system": "K-O-P-W",
"density": 5.738856746515773,
"density_atomic": 0.06885066164939121,
"volume": 450.2498488374963,
"volume_molar": 8.746670860864919,
"formula_full": "K1 P2 W6 O22",
"formula_reduced": "KP2(W3O11)2",
"formula_anonymous": "AB2C6D22",
"energy": -270.22259708,
"energy_per_atom": -8.71685797032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.48059708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.013724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.357000Z",
"spacegroup": 6
},
{
"id": "mp-1274433",
"created_at": "2022-09-04T14:47:14.700315Z",
"structure_string": "Li2 V6 O8\n1.0\n-0.000101 -0.000018 -4.333159\n6.340520 -4.201787 -2.166453\n-2.165695 -4.277815 2.166510\nLi V O\n2 6 8\ndirect\n0.999994 0.000004 0.000012 Li\n0.500006 0.499996 0.499988 Li\n0.750000 0.750000 0.250000 V\n0.631307 0.117658 0.380227 V\n0.868693 0.382342 0.119773 V\n0.250000 0.250000 0.750000 V\n0.131301 0.617658 0.880225 V\n0.368700 0.882342 0.619775 V\n0.500060 0.000007 0.000005 O\n0.999940 0.499993 0.499995 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.620322 0.633419 0.874024 O\n0.120325 0.133432 0.374020 O\n0.379674 0.366568 0.125980 O\n0.879679 0.866581 0.625976 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.734439963579014,
"density_atomic": 0.10193446154542925,
"volume": 156.96359952683187,
"volume_molar": 5.907855565917818,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy": -134.46163006,
"energy_per_atom": -8.40385187875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.76563006,
"band_gap": 0.0165999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.275000Z",
"spacegroup": 12
},
{
"id": "mp-1223883",
"created_at": "2022-09-04T14:47:14.084884Z",
"structure_string": "K4 Mo8 P12 O52\n1.0\n19.199967 0.000000 0.000000\n0.000000 6.507437 0.000000\n0.000000 2.879587 9.481311\nK Mo P O\n4 8 12 52\ndirect\n0.664491 0.458586 0.360483 K\n0.164491 0.041414 0.639517 K\n0.335509 0.541414 0.639517 K\n0.835509 0.958586 0.360483 K\n0.661070 0.120026 0.060036 Mo\n0.161070 0.379974 0.939964 Mo\n0.338930 0.879974 0.939964 Mo\n0.838930 0.620026 0.060036 Mo\n0.875614 0.311289 0.620094 Mo\n0.375614 0.188711 0.379906 Mo\n0.124386 0.688711 0.379906 Mo\n0.624386 0.811289 0.620094 Mo\n0.826287 0.159689 0.966159 P\n0.326287 0.340311 0.033841 P\n0.173713 0.840311 0.033841 P\n0.673713 0.659689 0.966159 P\n0.090097 0.233028 0.294864 P\n0.590097 0.266972 0.705136 P\n0.909903 0.766972 0.705136 P\n0.409903 0.733029 0.294864 P\n0.965176 0.491580 0.304407 P\n0.465176 0.008420 0.695593 P\n0.034824 0.508420 0.695593 P\n0.534824 0.991580 0.304407 P\n0.905332 0.414653 0.408805 O\n0.405332 0.085347 0.591195 O\n0.094668 0.585347 0.591195 O\n0.594668 0.914653 0.408805 O\n0.564431 0.081303 0.155824 O\n0.064431 0.418697 0.844176 O\n0.435569 0.918697 0.844176 O\n0.935569 0.581303 0.155824 O\n0.007669 0.274412 0.308019 O\n0.507669 0.225588 0.691981 O\n0.992331 0.725588 0.691981 O\n0.492331 0.774412 0.308019 O\n0.868734 0.211808 0.829295 O\n0.368734 0.288192 0.170705 O\n0.131266 0.788192 0.170705 O\n0.631266 0.711808 0.829295 O\n0.651616 0.811859 0.052650 O\n0.151616 0.688141 0.947350 O\n0.348384 0.188141 0.947350 O\n0.848384 0.311859 0.052650 O\n0.789350 0.308520 0.575359 O\n0.289350 0.191480 0.424641 O\n0.210650 0.691480 0.424641 O\n0.710650 0.808520 0.575359 O\n0.900083 0.002641 0.617449 O\n0.400083 0.497359 0.382551 O\n0.099917 0.997359 0.382551 O\n0.599917 0.502641 0.617449 O\n0.710231 0.052454 0.212581 O\n0.210231 0.447546 0.787419 O\n0.289769 0.947546 0.787419 O\n0.789769 0.552454 0.212581 O\n0.607820 0.217238 0.860202 O\n0.107820 0.282762 0.139798 O\n0.392180 0.782762 0.139798 O\n0.892180 0.717238 0.860202 O\n0.985067 0.352746 0.656631 O\n0.485067 0.147254 0.343369 O\n0.014933 0.647254 0.343369 O\n0.514933 0.852746 0.656631 O\n0.872175 0.629800 0.624441 O\n0.372175 0.870200 0.375559 O\n0.127825 0.370200 0.375559 O\n0.627825 0.129800 0.624441 O\n0.747784 0.176365 0.931114 O\n0.247784 0.323635 0.068886 O\n0.252216 0.823635 0.068886 O\n0.752216 0.676365 0.931114 O\n0.652996 0.433703 0.059967 O\n0.152996 0.066297 0.940033 O\n0.347004 0.566297 0.940033 O\n0.847004 0.933703 0.059967 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 2.982315086988764,
"density_atomic": 0.06415562577681287,
"volume": 1184.6194169220921,
"volume_molar": 9.386769573334165,
"formula_full": "K4 Mo8 P12 O52",
"formula_reduced": "KMo2P3O13",
"formula_anonymous": "AB2C3D13",
"energy": -600.8839905,
"energy_per_atom": -7.906368296052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.5439905,
"band_gap": 2.0818,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.984000Z",
"spacegroup": 14
},
{
"id": "mp-1183371",
"created_at": "2022-09-04T14:47:14.627858Z",
"structure_string": "Ba6 Pm2\n1.0\n4.259234 -7.377209 0.000000\n4.259234 7.377209 0.000000\n0.000000 0.000000 6.762767\nBa Pm\n6 2\ndirect\n0.827444 0.172556 0.750000 Ba\n0.345112 0.172556 0.750000 Ba\n0.827444 0.654888 0.750000 Ba\n0.172556 0.827444 0.250000 Ba\n0.654888 0.827444 0.250000 Ba\n0.172556 0.345112 0.250000 Ba\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Pm"
],
"chemical_system": "Ba-Pm",
"density": 4.35252691334054,
"density_atomic": 0.01882400278852112,
"volume": 424.98931230919715,
"volume_molar": 31.991818252769825,
"formula_full": "Ba6 Pm2",
"formula_reduced": "Ba3Pm",
"formula_anonymous": "AB3",
"energy": -19.48853975,
"energy_per_atom": -2.43606746875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.48853975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.09834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.605000Z",
"spacegroup": 194
},
{
"id": "mp-1120735",
"created_at": "2022-09-04T14:47:14.088306Z",
"structure_string": "V1 In3 Se4\n1.0\n-3.864130 3.864130 3.864130\n3.864130 -3.864130 3.864130\n3.864130 3.864130 -3.864130\nV In Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.343516 0.000000 0.000000 Se\n0.000000 0.000000 0.343516 Se\n0.656484 0.656484 0.656484 Se\n0.000000 0.343516 0.000000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"In",
"Se"
],
"chemical_system": "In-Se-V",
"density": 5.117376201261506,
"density_atomic": 0.03466369135569951,
"volume": 230.78903853338795,
"volume_molar": 17.373050948914077,
"formula_full": "V1 In3 Se4",
"formula_reduced": "VIn3Se4",
"formula_anonymous": "AB3C4",
"energy": -36.83084362,
"energy_per_atom": -4.6038554525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.94284362,
"band_gap": 1.2782,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.715000Z",
"spacegroup": 217
},
{
"id": "mp-1175286",
"created_at": "2022-09-04T14:47:14.089669Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.011831 0.000000 0.000000\n-0.872710 7.788170 0.000000\n-0.331689 -3.719525 9.452371\nLi Mn Co O\n7 4 1 12\ndirect\n0.167976 0.330091 0.903496 Li\n0.812549 0.662952 0.592938 Li\n0.495605 0.998405 0.251154 Li\n0.831379 0.664664 0.078297 Li\n0.514886 0.012343 0.748794 Li\n0.179500 0.339975 0.423965 Li\n0.649945 0.327980 0.673833 Li\n0.994807 0.993902 0.995702 Mn\n0.010640 0.013345 0.506473 Mn\n0.347674 0.670274 0.333145 Mn\n0.667792 0.331263 0.166240 Mn\n0.316767 0.651206 0.825678 Co\n0.616341 0.167701 0.966062 O\n0.266825 0.522297 0.643841 O\n0.956933 0.836411 0.302326 O\n0.283581 0.501379 0.136021 O\n0.938475 0.827545 0.799722 O\n0.547631 0.147777 0.465833 O\n0.726715 0.514043 0.870699 O\n0.460905 0.852335 0.529657 O\n0.043082 0.159821 0.198150 O\n0.381138 0.822421 0.022870 O\n0.069016 0.152994 0.695124 O\n0.719836 0.498874 0.369979 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.888942427160356,
"density_atomic": 0.10824415657910007,
"volume": 221.72097560261238,
"volume_molar": 5.563478852181073,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -164.9640631,
"energy_per_atom": -6.8735026291666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.4100631,
"band_gap": 0.3452999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.976919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.742000Z",
"spacegroup": 1
},
{
"id": "mp-1385907",
"created_at": "2022-09-04T14:47:14.096686Z",
"structure_string": "Mn2 Zn2 F8\n1.0\n2.644266 5.752152 0.000000\n-2.644266 5.752152 0.000000\n0.000000 2.228929 4.700817\nMn Zn F\n2 2 8\ndirect\n0.996604 0.501814 0.250778 Mn\n0.498186 0.003396 0.749222 Mn\n0.737314 0.262686 0.000000 Zn\n0.257550 0.742450 0.500000 Zn\n0.678299 0.566662 0.653651 F\n0.920380 0.826874 0.416318 F\n0.317362 0.432948 0.853079 F\n0.433338 0.321701 0.346349 F\n0.073119 0.174756 0.085060 F\n0.173126 0.079620 0.583682 F\n0.567052 0.682638 0.146921 F\n0.825244 0.926881 0.914940 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"F"
],
"chemical_system": "F-Mn-Zn",
"density": 4.5598494061196435,
"density_atomic": 0.08391554337823301,
"volume": 143.00092112747612,
"volume_molar": 7.176430631994326,
"formula_full": "Mn2 Zn2 F8",
"formula_reduced": "MnZnF4",
"formula_anonymous": "ABC4",
"energy": -63.18179036,
"energy_per_atom": -5.265149196666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.14979036,
"band_gap": 2.8628,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.368000Z",
"spacegroup": 15
},
{
"id": "mp-1218468",
"created_at": "2022-09-04T14:47:15.289370Z",
"structure_string": "Sr7 Ca1 Ir2 O12\n1.0\n4.846444 -4.927500 0.000000\n4.846444 4.927500 0.000000\n-0.163467 0.000000 6.909527\nSr Ca Ir O\n7 1 2 12\ndirect\n0.137627 0.862373 0.500000 Sr\n0.500000 0.137627 0.862373 Sr\n0.862373 0.500000 0.137627 Sr\n0.000000 0.365506 0.634494 Sr\n0.634494 0.000000 0.365506 Sr\n0.365506 0.634494 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.746592 0.746592 0.746592 Ir\n0.253408 0.253408 0.253408 Ir\n0.462177 0.798426 0.669045 O\n0.669045 0.462177 0.798426 O\n0.798426 0.669045 0.462177 O\n0.178224 0.308852 0.967251 O\n0.967251 0.178224 0.308852 O\n0.308852 0.967251 0.178224 O\n0.032749 0.691148 0.821776 O\n0.821776 0.032749 0.691148 O\n0.691148 0.821776 0.032749 O\n0.330955 0.201574 0.537823 O\n0.537823 0.330955 0.201574 O\n0.201574 0.537823 0.330955 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sr",
"density": 6.188298595066957,
"density_atomic": 0.06666448602134231,
"volume": 330.0107945474417,
"volume_molar": 9.033506623109703,
"formula_full": "Sr7 Ca1 Ir2 O12",
"formula_reduced": "Sr7Ca(IrO6)2",
"formula_anonymous": "AB2C7D12",
"energy": -149.76113373,
"energy_per_atom": -6.807324260454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.51713373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.149000Z",
"spacegroup": 155
}
]
}