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=11526",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11524",
"results": [
{
"id": "mp-734854",
"created_at": "2022-09-04T14:40:56.133228Z",
"structure_string": "K24 V8 O40\n1.0\n10.387188 0.000000 0.000000\n-0.006363 10.490269 0.000000\n-0.001282 -0.001339 12.305115\nK V O\n24 8 40\ndirect\n0.765690 0.286919 0.621973 K\n0.264801 0.213547 0.378167 K\n0.235199 0.786268 0.877896 K\n0.733997 0.713284 0.122430 K\n0.234715 0.713499 0.377362 K\n0.734631 0.786462 0.622131 K\n0.765222 0.213392 0.121814 K\n0.264838 0.286646 0.877663 K\n0.126323 0.397694 0.596505 K\n0.626335 0.102561 0.403356 K\n0.873716 0.897509 0.903068 K\n0.373979 0.602271 0.096503 K\n0.873744 0.602463 0.403236 K\n0.373882 0.897807 0.596673 K\n0.126179 0.102261 0.096425 K\n0.626592 0.397612 0.903342 K\n0.456092 0.547449 0.652891 K\n0.955976 0.953074 0.346980 K\n0.543845 0.046698 0.847377 K\n0.043891 0.452740 0.152416 K\n0.543936 0.453279 0.347664 K\n0.043827 0.047246 0.652733 K\n0.456056 0.952500 0.153218 K\n0.956074 0.546713 0.847171 K\n0.441430 0.218868 0.632096 V\n0.941479 0.281640 0.367694 V\n0.558738 0.718387 0.868045 V\n0.058585 0.781211 0.131564 V\n0.558841 0.781373 0.368846 V\n0.058534 0.718553 0.632025 V\n0.441568 0.281412 0.132217 V\n0.941059 0.218525 0.868021 V\n0.458578 0.325318 0.526676 O\n0.958674 0.175411 0.473354 O\n0.541660 0.824361 0.973932 O\n0.041492 0.674926 0.026109 O\n0.541634 0.675540 0.474385 O\n0.041307 0.824926 0.526438 O\n0.458803 0.174827 0.026948 O\n0.958232 0.324659 0.973627 O\n0.473670 0.293921 0.753821 O\n0.973603 0.206154 0.246161 O\n0.526413 0.794053 0.746666 O\n0.026199 0.705885 0.253245 O\n0.526297 0.705757 0.247189 O\n0.026519 0.793824 0.753658 O\n0.473437 0.206370 0.254070 O\n0.973582 0.293971 0.746437 O\n0.279330 0.159825 0.625708 O\n0.779671 0.340942 0.373961 O\n0.720628 0.659213 0.873958 O\n0.220762 0.840116 0.125469 O\n0.720887 0.840529 0.374652 O\n0.220463 0.659515 0.625796 O\n0.279729 0.340684 0.125727 O\n0.779012 0.159431 0.874119 O\n0.550411 0.093776 0.615191 O\n0.050813 0.406646 0.384498 O\n0.449531 0.593301 0.884765 O\n0.949648 0.906318 0.114820 O\n0.449830 0.906539 0.385328 O\n0.949398 0.593374 0.615289 O\n0.550866 0.406524 0.115479 O\n0.050149 0.093584 0.884829 O\n0.724793 0.541337 0.718802 O\n0.223813 0.958422 0.280040 O\n0.275863 0.041577 0.780225 O\n0.775029 0.458594 0.218704 O\n0.275454 0.458572 0.280750 O\n0.775570 0.041752 0.719260 O\n0.723999 0.958284 0.219727 O\n0.224476 0.541379 0.780684 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"K",
"V",
"O"
],
"chemical_system": "K-O-V",
"density": 2.459399081000915,
"density_atomic": 0.053698505963856676,
"volume": 1340.819427051875,
"volume_molar": 11.214726838123532,
"formula_full": "K24 V8 O40",
"formula_reduced": "K3VO5",
"formula_anonymous": "AB3C5",
"energy": -433.93468081,
"energy_per_atom": -6.026870566805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.85468081,
"band_gap": 0.6883000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0066251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.472000Z",
"spacegroup": 61
},
{
"id": "mp-705961",
"created_at": "2022-09-04T14:41:30.299246Z",
"structure_string": "Li15 Mn36 O72\n1.0\n5.054307 -0.000905 2.918782\n1.586196 4.919217 3.087987\n-0.842151 1.258654 53.994442\nLi Mn O\n15 36 72\ndirect\n0.109077 0.136388 0.016172 Li\n0.132131 0.116778 0.124179 Li\n0.115368 0.135049 0.348223 Li\n0.115474 0.136966 0.459005 Li\n0.868142 0.883192 0.209091 Li\n0.129587 0.119337 0.569214 Li\n0.891374 0.863090 0.317055 Li\n0.133752 0.113724 0.679666 Li\n0.885385 0.866830 0.429164 Li\n0.137519 0.110081 0.790567 Li\n0.877088 0.871916 0.541848 Li\n0.863454 0.885723 0.654023 Li\n0.861926 0.883707 0.765864 Li\n0.865106 0.886272 0.876028 Li\n0.891024 0.863548 0.983803 Li\n0.996091 0.508284 0.055643 Mn\n0.494831 0.508278 0.055620 Mn\n0.000063 0.499763 0.166667 Mn\n0.508187 0.486648 0.110716 Mn\n0.499955 0.000112 0.166654 Mn\n0.495332 0.000992 0.056472 Mn\n0.500145 0.499886 0.166656 Mn\n0.004770 0.492736 0.277395 Mn\n0.492448 0.514550 0.222342 Mn\n0.505740 0.492690 0.277387 Mn\n0.000978 0.500565 0.388647 Mn\n0.502293 0.500594 0.332641 Mn\n0.505501 0.000658 0.276480 Mn\n0.000169 0.503957 0.500067 Mn\n0.500536 0.500544 0.388617 Mn\n0.498156 -0.000996 0.500536 Mn\n0.501173 0.498107 0.444189 Mn\n0.500573 0.000924 0.388668 Mn\n0.495811 0.504117 0.500032 Mn\n-0.000927 0.501363 0.611203 Mn\n0.508327 0.483897 0.555791 Mn\n0.498699 0.501513 0.611204 Mn\n-0.001362 0.501027 0.722362 Mn\n0.498961 -0.000628 0.722410 Mn\n0.498821 0.498494 0.666914 Mn\n0.498936 -0.002073 0.611621 Mn\n0.498620 0.500913 0.722354 Mn\n0.498478 0.500715 0.778054 Mn\n0.497304 0.496583 0.834304 Mn\n0.003546 0.491922 0.944406 Mn\n0.488613 0.518062 0.889512 Mn\n0.499730 0.002508 0.833103 Mn\n0.504832 0.000180 0.943379 Mn\n0.505037 0.492011 0.944416 Mn\n-0.001844 0.496815 0.834254 Mn\n0.500242 0.501123 -0.000168 Mn\n0.245565 0.277687 0.031026 O\n0.250251 0.283456 0.079528 O\n0.246987 0.724420 0.031305 O\n0.697457 0.277913 0.030995 O\n0.275431 0.249429 0.139455 O\n0.303173 0.721712 0.081091 O\n0.746744 0.726050 0.031198 O\n0.277878 0.255006 0.187713 O\n0.731101 0.299071 0.081964 O\n0.281105 0.699592 0.137431 O\n0.720362 0.248612 0.139100 O\n0.744515 0.721758 0.081097 O\n0.279979 0.751672 0.194157 O\n0.255544 0.279042 0.252066 O\n0.722273 0.745535 0.145522 O\n0.718826 0.300955 0.195847 O\n0.269019 0.702130 0.251167 O\n0.252365 0.276751 0.301989 O\n0.724553 0.750813 0.193812 O\n0.697235 0.279082 0.252079 O\n0.250896 0.275279 0.363642 O\n0.302718 0.722936 0.302116 O\n0.753886 0.275113 0.301837 O\n0.751386 0.715457 0.253527 O\n0.248715 0.282195 0.413324 O\n0.249532 0.721245 0.364385 O\n0.754533 0.722904 0.302128 O\n0.700696 0.276002 0.363593 O\n0.246826 0.274171 0.475386 O\n0.300441 0.725208 0.413838 O\n0.751374 0.278935 0.413111 O\n0.752436 0.719456 0.363979 O\n0.248845 0.284863 0.524271 O\n0.248133 0.723754 0.475503 O\n0.699205 0.274092 0.475286 O\n0.749029 0.725301 0.413865 O\n0.281539 0.244963 0.583663 O\n0.297807 0.724690 0.525855 O\n0.738812 0.288430 0.526091 O\n0.749690 0.719952 0.475621 O\n0.276555 0.702086 0.582919 O\n0.273114 0.250921 0.633546 O\n0.747151 0.724734 0.525864 O\n0.722334 0.243843 0.583756 O\n0.279208 0.249439 0.694398 O\n0.277351 0.750917 0.639155 O\n0.726590 0.749865 0.588677 O\n0.724707 0.300884 0.638694 O\n0.273580 0.699057 0.694700 O\n0.274487 0.249665 0.744578 O\n0.720370 0.249334 0.694247 O\n0.718612 0.750353 0.639163 O\n0.280448 0.251425 0.805173 O\n0.277725 0.752063 0.750224 O\n0.276298 0.698179 0.805624 O\n0.724936 0.300562 0.749958 O\n0.723775 0.750668 0.700038 O\n0.278435 0.248981 0.854916 O\n0.722582 0.251114 0.805083 O\n0.719119 0.752354 0.750056 O\n0.277289 0.757853 0.860895 O\n0.255010 0.280034 0.918894 O\n0.725628 0.744208 0.811706 O\n0.715857 0.301665 0.863042 O\n0.266777 0.702450 0.918332 O\n0.253544 0.272819 0.968887 O\n0.695710 0.280358 0.918870 O\n0.718126 0.758153 0.860796 O\n0.302527 0.722022 0.969140 O\n0.749208 0.716695 0.920599 O\n0.752699 0.274922 0.968836 O\n0.753212 0.722310 0.969112 O\n",
"nsites": 123,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0049205046519525,
"density_atomic": 0.0917341824218134,
"volume": 1340.830612458284,
"volume_molar": 6.5647729134478015,
"formula_full": "Li15 Mn36 O72",
"formula_reduced": "Li5Mn12O24",
"formula_anonymous": "A5B12C24",
"energy": -961.98707968,
"energy_per_atom": -7.821033168130081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -852.47507968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.9831691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.920000Z",
"spacegroup": 8
},
{
"id": "mp-766600",
"created_at": "2022-09-04T14:43:00.738842Z",
"structure_string": "Li32 Ti8 S32\n1.0\n11.027140 0.000000 0.000000\n0.000000 11.027140 0.000000\n0.000000 0.000000 11.027140\nLi Ti S\n32 8 32\ndirect\n0.081577 0.150414 0.659525 Li\n0.081577 0.849586 0.340475 Li\n0.150414 0.340475 0.918423 Li\n0.150414 0.659525 0.081577 Li\n0.159525 0.349586 0.418423 Li\n0.161995 0.838005 0.838005 Li\n0.161995 0.161995 0.161995 Li\n0.159525 0.650414 0.581577 Li\n0.340475 0.081577 0.849586 Li\n0.338005 0.338005 0.661995 Li\n0.338005 0.661995 0.338005 Li\n0.340475 0.918423 0.150414 Li\n0.349586 0.418423 0.159525 Li\n0.349586 0.581577 0.840475 Li\n0.418423 0.159525 0.349586 Li\n0.418423 0.840475 0.650414 Li\n0.581577 0.159525 0.650414 Li\n0.581577 0.840475 0.349586 Li\n0.650414 0.418423 0.840475 Li\n0.650414 0.581577 0.159525 Li\n0.659525 0.081577 0.150414 Li\n0.661995 0.338005 0.338005 Li\n0.661995 0.661995 0.661995 Li\n0.659525 0.918423 0.849586 Li\n0.838005 0.161995 0.838005 Li\n0.840475 0.349586 0.581577 Li\n0.840475 0.650414 0.418423 Li\n0.838005 0.838005 0.161995 Li\n0.849586 0.340475 0.081577 Li\n0.849586 0.659525 0.918423 Li\n0.918423 0.150414 0.340475 Li\n0.918423 0.849586 0.659525 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.250000 0.000000 Ti\n0.500000 0.750000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.115526 0.376810 0.635456 S\n0.115526 0.623190 0.364544 S\n0.118013 0.118013 0.881987 S\n0.118013 0.881987 0.118013 S\n0.123190 0.384474 0.135456 S\n0.123190 0.615526 0.864544 S\n0.135456 0.123190 0.384474 S\n0.135456 0.876810 0.615526 S\n0.364544 0.115526 0.623190 S\n0.364544 0.884474 0.376810 S\n0.376810 0.364544 0.884474 S\n0.376810 0.635456 0.115526 S\n0.381987 0.381987 0.381987 S\n0.381987 0.618013 0.618013 S\n0.384474 0.135456 0.123190 S\n0.384474 0.864544 0.876810 S\n0.615526 0.135456 0.876810 S\n0.615526 0.864544 0.123190 S\n0.618013 0.381987 0.618013 S\n0.618013 0.618013 0.381987 S\n0.623190 0.364544 0.115526 S\n0.623190 0.635456 0.884474 S\n0.635456 0.115526 0.376810 S\n0.635456 0.884474 0.623190 S\n0.864544 0.123190 0.615526 S\n0.864544 0.876810 0.384474 S\n0.876810 0.384474 0.864544 S\n0.876810 0.615526 0.135456 S\n0.881987 0.118013 0.118013 S\n0.881987 0.881987 0.881987 S\n0.884474 0.376810 0.364544 S\n0.884474 0.623190 0.635456 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"Ti",
"S"
],
"chemical_system": "Li-S-Ti",
"density": 2.0199865382403837,
"density_atomic": 0.053696234476819975,
"volume": 1340.87614711757,
"volume_molar": 11.215201249539549,
"formula_full": "Li32 Ti8 S32",
"formula_reduced": "Li4TiS4",
"formula_anonymous": "AB4C4",
"energy": -363.53775999,
"energy_per_atom": -5.049135555416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.44175999,
"band_gap": 2.372,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.744000Z",
"spacegroup": 218
},
{
"id": "mp-1238907",
"created_at": "2022-09-04T14:45:09.596565Z",
"structure_string": "Fe8 Cl24 O20\n1.0\n6.706939 0.000000 0.000000\n0.000000 13.189562 0.000000\n0.000000 0.000000 15.157933\nFe Cl O\n8 24 20\ndirect\n0.511486 0.017810 0.757280 Fe\n0.488514 0.982190 0.257280 Fe\n0.511486 0.482190 0.257280 Fe\n0.488514 0.517810 0.757280 Fe\n0.937582 0.726489 0.471163 Fe\n0.062418 0.273511 0.971163 Fe\n0.937582 0.773511 0.971163 Fe\n0.062418 0.226489 0.471163 Fe\n0.840173 0.027736 0.779456 Cl\n0.159827 0.972264 0.279456 Cl\n0.840173 0.472264 0.279456 Cl\n0.159827 0.527736 0.779456 Cl\n0.394159 0.172603 0.744954 Cl\n0.605841 0.827397 0.244954 Cl\n0.394159 0.327397 0.244954 Cl\n0.605841 0.672603 0.744954 Cl\n0.371491 0.945676 0.874200 Cl\n0.628509 0.054324 0.374200 Cl\n0.371491 0.554324 0.374200 Cl\n0.628509 0.445676 0.874200 Cl\n0.443821 0.922323 0.642340 Cl\n0.556179 0.077677 0.142340 Cl\n0.443821 0.577677 0.142340 Cl\n0.556179 0.422323 0.642340 Cl\n0.206938 0.653217 0.534817 Cl\n0.793062 0.346783 0.034817 Cl\n0.206938 0.846783 0.034817 Cl\n0.793062 0.153217 0.534817 Cl\n0.088228 0.873426 0.471766 Cl\n0.911772 0.126574 0.971766 Cl\n0.088228 0.626574 0.971766 Cl\n0.911772 0.373426 0.471766 Cl\n0.952540 0.265187 0.690514 O\n0.047460 0.734813 0.190514 O\n0.952540 0.234813 0.190514 O\n0.047460 0.765187 0.690514 O\n0.938618 0.832069 0.663524 O\n0.061382 0.167931 0.163524 O\n0.938618 0.667931 0.163524 O\n0.061382 0.332069 0.663524 O\n0.784518 0.661689 0.540677 O\n0.215482 0.338311 0.040677 O\n0.784518 0.838311 0.040677 O\n0.215482 0.161689 0.540677 O\n0.945060 0.680699 0.371118 O\n0.054940 0.319301 0.871118 O\n0.945060 0.819301 0.871118 O\n0.054940 0.180699 0.371118 O\n0.700386 0.788140 0.461091 O\n0.299614 0.211860 0.961091 O\n0.700386 0.711860 0.961091 O\n0.299614 0.288140 0.461091 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O",
"density": 2.0032303532260225,
"density_atomic": 0.038780073727577,
"volume": 1340.894820502163,
"volume_molar": 15.528956448882614,
"formula_full": "Fe8 Cl24 O20",
"formula_reduced": "Fe2Cl6O5",
"formula_anonymous": "A2B5C6",
"energy": -202.88627159,
"energy_per_atom": -3.9016590690384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.61827159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9898222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.394000Z",
"spacegroup": 29
},
{
"id": "mp-29926",
"created_at": "2022-09-04T14:42:24.918035Z",
"structure_string": "P4 W20 O68\n1.0\n5.435882 0.000000 0.000000\n0.000000 6.711553 0.000000\n0.000000 0.000000 36.754183\nP W O\n4 20 68\ndirect\n0.745073 0.444550 0.719465 P\n0.754927 0.555450 0.219465 P\n0.254927 0.944550 0.780535 P\n0.245073 0.055450 0.280535 P\n0.246137 0.750478 0.691370 W\n0.253863 0.249522 0.191370 W\n0.753863 0.250478 0.808630 W\n0.746137 0.749522 0.308630 W\n0.745186 0.088798 0.649153 W\n0.754814 0.911202 0.149153 W\n0.254814 0.588798 0.850847 W\n0.245186 0.411202 0.350847 W\n0.245387 0.419660 0.605461 W\n0.254613 0.580340 0.105461 W\n0.754613 0.919660 0.894539 W\n0.745387 0.080340 0.394539 W\n0.744735 0.753301 0.563370 W\n0.755265 0.246699 0.063370 W\n0.255265 0.253301 0.936630 W\n0.244735 0.746699 0.436630 W\n0.245008 0.083779 0.520881 W\n0.254992 0.916221 0.020881 W\n0.754992 0.583779 0.979119 W\n0.745008 0.416221 0.479119 W\n0.746112 0.256005 0.695691 O\n0.753888 0.743995 0.195691 O\n0.253888 0.756005 0.804309 O\n0.246112 0.243995 0.304309 O\n0.745495 0.917324 0.609524 O\n0.754505 0.082676 0.109524 O\n0.254505 0.417324 0.890476 O\n0.245495 0.582676 0.390476 O\n0.498903 0.915907 0.675095 O\n0.001097 0.084093 0.175095 O\n0.501097 0.415907 0.824905 O\n0.998903 0.584093 0.324905 O\n0.490180 0.247691 0.630941 O\n0.009820 0.752309 0.130941 O\n0.509820 0.747691 0.869059 O\n0.990180 0.252309 0.369059 O\n0.992715 0.253219 0.630255 O\n0.507285 0.746781 0.130255 O\n0.007285 0.753219 0.869745 O\n0.492715 0.246781 0.369745 O\n0.001133 0.921383 0.674468 O\n0.498867 0.078617 0.174468 O\n0.998867 0.421383 0.825532 O\n0.501133 0.578617 0.325532 O\n0.744689 0.586370 0.521564 O\n0.755311 0.413630 0.021564 O\n0.255311 0.086370 0.978436 O\n0.244689 0.913630 0.478436 O\n0.990468 0.921130 0.543416 O\n0.509532 0.078870 0.043416 O\n0.009532 0.421130 0.956584 O\n0.490468 0.578870 0.456584 O\n0.500772 0.579809 0.586992 O\n0.999228 0.420191 0.086992 O\n0.499228 0.079809 0.913008 O\n0.000772 0.920191 0.413008 O\n0.998209 0.585536 0.586288 O\n0.501791 0.414464 0.086288 O\n0.001791 0.085536 0.913712 O\n0.498209 0.914464 0.413712 O\n0.490197 0.915120 0.544226 O\n0.009803 0.084880 0.044226 O\n0.509803 0.415120 0.955774 O\n0.990197 0.584880 0.455774 O\n0.245067 0.250793 0.565078 O\n0.254933 0.749207 0.065078 O\n0.754933 0.750793 0.934922 O\n0.745067 0.249207 0.434922 O\n0.499616 0.246835 0.500331 O\n0.000384 0.753165 0.000331 O\n0.500384 0.746835 0.999669 O\n0.999616 0.253165 0.499669 O\n0.246332 0.589403 0.650632 O\n0.253668 0.410597 0.150632 O\n0.753668 0.089403 0.849368 O\n0.746332 0.910597 0.349368 O\n0.976488 0.571072 0.712403 O\n0.523512 0.428928 0.212403 O\n0.023512 0.071072 0.787597 O\n0.476488 0.928928 0.287597 O\n0.751831 0.380488 0.759804 O\n0.748169 0.619512 0.259804 O\n0.248169 0.880488 0.740196 O\n0.251831 0.119512 0.240196 O\n0.507356 0.564732 0.713394 O\n0.992644 0.435268 0.213394 O\n0.492644 0.064732 0.786606 O\n0.007356 0.935268 0.286606 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 6.053946825646439,
"density_atomic": 0.0686100931926272,
"volume": 1340.910582087451,
"volume_molar": 8.777339425982788,
"formula_full": "P4 W20 O68",
"formula_reduced": "PW5O17",
"formula_anonymous": "AB5C17",
"energy": -825.98265646,
"energy_per_atom": -8.978072352826088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.50665646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5725395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.901000Z",
"spacegroup": 19
},
{
"id": "mp-676991",
"created_at": "2022-09-04T14:48:05.718612Z",
"structure_string": "Na8 Al8 Si16 H16 O56\n1.0\n6.946853 9.798042 0.000000\n-6.946853 9.798042 0.000000\n0.000000 9.589156 9.850172\nNa Al Si H O\n8 8 16 16 56\ndirect\n0.087446 0.568510 0.677045 Na\n0.074047 0.925953 0.750000 Na\n0.431490 0.912554 0.822955 Na\n0.419638 0.580362 0.250000 Na\n0.580362 0.419638 0.750000 Na\n0.568510 0.087446 0.177045 Na\n0.925953 0.074047 0.250000 Na\n0.912554 0.431490 0.322955 Na\n0.213480 0.024499 0.035195 Al\n0.024499 0.213480 0.535195 Al\n0.274841 0.460396 0.799411 Al\n0.539604 0.725159 0.700589 Al\n0.460396 0.274841 0.299411 Al\n0.725159 0.539604 0.200589 Al\n0.975501 0.786520 0.464805 Al\n0.786520 0.975501 0.964805 Al\n0.081050 0.745854 0.214694 Si\n0.025354 0.275138 0.935825 Si\n0.209147 0.465113 0.257211 Si\n0.465113 0.209147 0.757211 Si\n0.261303 0.597996 0.954481 Si\n0.254146 0.918950 0.285306 Si\n0.597996 0.261303 0.454481 Si\n0.275138 0.025354 0.435825 Si\n0.724862 0.974646 0.564175 Si\n0.402004 0.738697 0.545519 Si\n0.745854 0.081050 0.714694 Si\n0.738697 0.402004 0.045519 Si\n0.534887 0.790853 0.242789 Si\n0.790853 0.534887 0.742789 Si\n0.974646 0.724862 0.064175 Si\n0.918950 0.254146 0.785306 Si\n0.050504 0.213600 0.262952 H\n0.354272 0.757114 0.059692 H\n0.213600 0.050504 0.762952 H\n0.330548 0.542521 0.506491 H\n0.108576 0.776554 0.670192 H\n0.457479 0.669452 0.993509 H\n0.242886 0.645728 0.440308 H\n0.223446 0.891424 0.829808 H\n0.776554 0.108576 0.170192 H\n0.757114 0.354272 0.559692 H\n0.542521 0.330548 0.006491 H\n0.891424 0.223446 0.329808 H\n0.669452 0.457479 0.493509 H\n0.786400 0.949496 0.237048 H\n0.645728 0.242886 0.940308 H\n0.949496 0.786400 0.737048 H\n0.208639 0.012538 0.170710 O\n0.073010 0.126800 0.023409 O\n0.083820 0.360623 0.377074 O\n0.121938 0.397616 0.860340 O\n0.167839 0.606217 0.265833 O\n0.194839 0.860281 0.074984 O\n0.017420 0.282981 0.816128 O\n0.976084 0.261572 0.243921 O\n0.139719 0.805161 0.425016 O\n0.131425 0.706584 0.953160 O\n0.012538 0.208639 0.670710 O\n0.360623 0.083820 0.877074 O\n0.230955 0.502968 0.112283 O\n0.272679 0.549427 0.474094 O\n0.450573 0.727321 0.025906 O\n0.261572 0.976084 0.743921 O\n0.278751 0.503251 0.898811 O\n0.502968 0.230955 0.612283 O\n0.393227 0.692865 0.861706 O\n0.126800 0.073010 0.523409 O\n0.393783 0.832161 0.234167 O\n0.346213 0.408899 0.267102 O\n0.717019 0.982580 0.683872 O\n0.602384 0.878062 0.639660 O\n0.503251 0.278751 0.398811 O\n0.293416 0.868575 0.546840 O\n0.307135 0.606773 0.638294 O\n0.408899 0.346213 0.767102 O\n0.591101 0.653787 0.232898 O\n0.692865 0.393227 0.361706 O\n0.706584 0.131425 0.453160 O\n0.496749 0.721249 0.601189 O\n0.397616 0.121938 0.360340 O\n0.282981 0.017420 0.316128 O\n0.653787 0.591101 0.732898 O\n0.606217 0.167839 0.765833 O\n0.873200 0.926990 0.476591 O\n0.606773 0.307135 0.138294 O\n0.497032 0.769045 0.387717 O\n0.721249 0.496749 0.101189 O\n0.738428 0.023916 0.256079 O\n0.549427 0.272679 0.974094 O\n0.727321 0.450573 0.525906 O\n0.769045 0.497032 0.887717 O\n0.639377 0.916180 0.122926 O\n0.987462 0.791361 0.329290 O\n0.868575 0.293416 0.046840 O\n0.860281 0.194839 0.574984 O\n0.023916 0.738428 0.756079 O\n0.982580 0.717019 0.183872 O\n0.805161 0.139719 0.925016 O\n0.832161 0.393783 0.734167 O\n0.878062 0.602384 0.139660 O\n0.916180 0.639377 0.622926 O\n0.926990 0.873200 0.976591 O\n0.791361 0.987462 0.829290 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.1810439930717105,
"density_atomic": 0.07755898623216038,
"volume": 1340.9148965497393,
"volume_molar": 7.764594475195548,
"formula_full": "Na8 Al8 Si16 H16 O56",
"formula_reduced": "NaAlSi2H2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -741.69901493,
"energy_per_atom": -7.131721297403846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.22701493,
"band_gap": 5.2234,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.862000Z",
"spacegroup": 15
},
{
"id": "mp-1210943",
"created_at": "2022-09-04T14:47:35.821977Z",
"structure_string": "Rb2 La10 Co2 I17\n1.0\n9.629559 6.991325 0.000000\n-9.629559 6.991325 0.000000\n0.000000 0.965880 9.958774\nRb La Co I\n2 10 2 17\ndirect\n0.674940 0.325060 0.500000 Rb\n0.325060 0.674940 0.500000 Rb\n0.706317 0.007268 0.927282 La\n0.293683 0.992732 0.072718 La\n0.992732 0.293683 0.072718 La\n0.007268 0.706317 0.927282 La\n0.671012 0.671012 0.057732 La\n0.328988 0.328988 0.942268 La\n0.938503 0.938503 0.167580 La\n0.061497 0.061497 0.832420 La\n0.795699 0.795699 0.687886 La\n0.204301 0.204301 0.312114 La\n0.855126 0.855126 0.929113 Co\n0.144874 0.144874 0.070887 Co\n0.614566 0.948993 0.636634 I\n0.385434 0.051007 0.363366 I\n0.051007 0.385434 0.363366 I\n0.948993 0.614566 0.636634 I\n0.528131 0.189509 0.919597 I\n0.471869 0.810491 0.080403 I\n0.810491 0.471869 0.080403 I\n0.189509 0.528131 0.919597 I\n0.562136 0.562136 0.781136 I\n0.437864 0.437864 0.218864 I\n0.246861 0.899042 0.772439 I\n0.753139 0.100958 0.227561 I\n0.100958 0.753139 0.227561 I\n0.899042 0.246861 0.772439 I\n0.287542 0.287542 0.629600 I\n0.712458 0.712458 0.370400 I\n0.000000 0.000000 0.500000 I\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Rb",
"La",
"Co",
"I"
],
"chemical_system": "Co-I-La-Rb",
"density": 4.749403332323843,
"density_atomic": 0.023118514871897974,
"volume": 1340.9165844680824,
"volume_molar": 26.048994900274913,
"formula_full": "Rb2 La10 Co2 I17",
"formula_reduced": "Rb2La10Co2I17",
"formula_anonymous": "A2B2C10D17",
"energy": -137.70109626,
"energy_per_atom": -4.4419708470967745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.25809626,
"band_gap": 0.0464000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.988385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.079000Z",
"spacegroup": 12
},
{
"id": "mp-1204135",
"created_at": "2022-09-04T14:41:35.036752Z",
"structure_string": "Os4 Xe8 O12 F56\n1.0\n8.434956 0.000000 0.000000\n0.000000 10.019457 0.000000\n0.000000 0.000000 15.866349\nOs Xe O F\n4 8 12 56\ndirect\n0.598030 0.699599 0.250000 Os\n0.901970 0.199599 0.250000 Os\n0.401970 0.300401 0.750000 Os\n0.098030 0.800401 0.750000 Os\n0.987033 0.743561 0.388188 Xe\n0.512967 0.243561 0.111812 Xe\n0.012967 0.256439 0.888188 Xe\n0.487033 0.756439 0.611812 Xe\n0.012967 0.256439 0.611812 Xe\n0.487033 0.756439 0.888188 Xe\n0.987033 0.743561 0.111812 Xe\n0.512967 0.243561 0.388188 Xe\n0.464301 0.828660 0.250000 O\n0.035699 0.328660 0.250000 O\n0.535699 0.171340 0.750000 O\n0.964301 0.671340 0.750000 O\n0.539080 0.604662 0.334134 O\n0.960920 0.104662 0.165866 O\n0.460920 0.395338 0.834134 O\n0.039080 0.895338 0.665866 O\n0.460920 0.395338 0.665866 O\n0.039080 0.895338 0.834134 O\n0.539080 0.604662 0.165866 O\n0.960920 0.104662 0.334134 O\n0.830196 0.606508 0.427214 F\n0.669804 0.106508 0.072786 F\n0.169804 0.393492 0.927214 F\n0.330196 0.893492 0.572786 F\n0.169804 0.393492 0.572786 F\n0.330196 0.893492 0.927214 F\n0.830196 0.606508 0.072786 F\n0.669804 0.106508 0.427214 F\n0.812947 0.615973 0.250000 F\n0.687053 0.115973 0.250000 F\n0.187053 0.384027 0.750000 F\n0.312947 0.884027 0.750000 F\n0.085370 0.681411 0.494358 F\n0.414630 0.181411 0.005642 F\n0.914630 0.318589 0.994358 F\n0.585370 0.818589 0.505642 F\n0.914630 0.318589 0.505642 F\n0.585370 0.818589 0.994358 F\n0.085370 0.681411 0.005642 F\n0.414630 0.181411 0.494358 F\n0.118754 0.594921 0.342178 F\n0.381246 0.094921 0.157822 F\n0.881246 0.405079 0.842178 F\n0.618754 0.905079 0.657822 F\n0.881246 0.405079 0.657822 F\n0.618754 0.905079 0.842178 F\n0.118754 0.594921 0.157822 F\n0.381246 0.094921 0.342178 F\n0.025075 0.821912 0.250000 F\n0.474925 0.321912 0.250000 F\n0.974925 0.178088 0.750000 F\n0.525075 0.678088 0.750000 F\n0.900713 0.881239 0.466810 F\n0.599287 0.381239 0.033190 F\n0.099287 0.118761 0.966810 F\n0.400713 0.618761 0.533190 F\n0.099287 0.118761 0.533190 F\n0.400713 0.618761 0.966810 F\n0.900713 0.881239 0.033190 F\n0.599287 0.381239 0.466810 F\n0.182290 0.856522 0.389074 F\n0.317710 0.356522 0.110926 F\n0.817710 0.143478 0.889074 F\n0.682290 0.643478 0.610926 F\n0.817710 0.143478 0.610926 F\n0.682290 0.643478 0.889074 F\n0.182290 0.856522 0.110926 F\n0.317710 0.356522 0.389074 F\n0.731792 0.817350 0.332095 F\n0.768208 0.317350 0.167905 F\n0.268208 0.182650 0.832095 F\n0.231792 0.682650 0.667905 F\n0.268208 0.182650 0.667905 F\n0.231792 0.682650 0.832095 F\n0.731792 0.817350 0.167905 F\n0.768208 0.317350 0.332095 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Os",
"Xe",
"O",
"F"
],
"chemical_system": "F-O-Os-Xe",
"density": 3.7982414066106704,
"density_atomic": 0.05966037472644351,
"volume": 1340.92352531841,
"volume_molar": 10.094037772328608,
"formula_full": "Os4 Xe8 O12 F56",
"formula_reduced": "OsXe2O3F14",
"formula_anonymous": "AB2C3D14",
"energy": -297.43864363,
"energy_per_atom": -3.717983045375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.32264363,
"band_gap": 2.2528,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0197123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.533000Z",
"spacegroup": 62
},
{
"id": "mp-555127",
"created_at": "2022-09-04T14:44:12.102590Z",
"structure_string": "K2 Ca20 V14 O56\n1.0\n13.129102 -5.512713 0.000000\n13.129102 5.512713 0.000000\n10.814397 0.000000 9.263484\nK Ca V O\n2 20 14 56\ndirect\n0.296886 0.296886 0.296886 K\n0.796886 0.796886 0.796886 K\n0.480277 0.480277 0.480277 Ca\n0.637059 0.074778 0.027287 Ca\n0.911243 0.324407 0.914521 Ca\n0.027287 0.637059 0.074778 Ca\n0.914521 0.911243 0.324407 Ca\n0.419198 0.002258 0.044739 Ca\n0.824407 0.411243 0.414521 Ca\n0.411243 0.414521 0.824407 Ca\n0.074778 0.027287 0.637059 Ca\n0.324407 0.914521 0.911243 Ca\n0.980277 0.980277 0.980277 Ca\n0.574778 0.137059 0.527287 Ca\n0.527287 0.574778 0.137059 Ca\n0.137059 0.527287 0.574778 Ca\n0.919198 0.544739 0.502258 Ca\n0.002258 0.044739 0.419198 Ca\n0.502258 0.919198 0.544739 Ca\n0.414521 0.824407 0.411243 Ca\n0.044739 0.419198 0.002258 Ca\n0.544739 0.502258 0.919198 Ca\n0.669564 0.711164 0.157529 V\n0.211164 0.169564 0.657529 V\n0.301975 0.247622 0.796828 V\n0.157529 0.669564 0.711164 V\n0.747622 0.801975 0.296828 V\n0.801975 0.296828 0.747622 V\n0.796828 0.301975 0.247622 V\n0.711849 0.711848 0.711849 V\n0.247622 0.796828 0.301975 V\n0.657529 0.211164 0.169564 V\n0.169564 0.657529 0.211164 V\n0.296828 0.747622 0.801975 V\n0.711164 0.157529 0.669564 V\n0.211849 0.211849 0.211849 V\n0.620894 0.359856 0.803221 O\n0.072050 0.856586 0.642359 O\n0.083133 0.600650 0.725377 O\n0.103865 0.116084 0.843238 O\n0.061924 0.850271 0.404368 O\n0.881838 0.579314 0.715436 O\n0.166198 0.166198 0.166198 O\n0.108267 0.832382 0.870810 O\n0.100650 0.583133 0.225377 O\n0.583133 0.225377 0.100650 O\n0.843238 0.103865 0.116084 O\n0.356586 0.572050 0.142359 O\n0.642359 0.072050 0.856586 O\n0.603865 0.343238 0.616084 O\n0.367341 0.800260 0.812102 O\n0.332382 0.608267 0.370810 O\n0.648217 0.385141 0.076768 O\n0.385141 0.076768 0.648217 O\n0.859856 0.120894 0.303221 O\n0.666198 0.666198 0.666198 O\n0.600650 0.725377 0.083133 O\n0.370810 0.332382 0.608267 O\n0.715436 0.881838 0.579314 O\n0.359856 0.803221 0.620894 O\n0.850271 0.404368 0.061924 O\n0.725377 0.083133 0.600650 O\n0.120894 0.303221 0.859856 O\n0.803221 0.620894 0.359856 O\n0.579314 0.715436 0.881838 O\n0.350271 0.561924 0.904368 O\n0.381838 0.215436 0.079314 O\n0.832382 0.870810 0.108267 O\n0.800260 0.812102 0.367341 O\n0.608267 0.370810 0.332382 O\n0.867341 0.312102 0.300260 O\n0.812102 0.367341 0.800260 O\n0.142359 0.356586 0.572050 O\n0.343238 0.616084 0.603865 O\n0.404368 0.061924 0.850271 O\n0.148217 0.576768 0.885141 O\n0.616084 0.603865 0.343238 O\n0.885141 0.148217 0.576768 O\n0.856586 0.642359 0.072050 O\n0.561924 0.904368 0.350271 O\n0.576768 0.885141 0.148217 O\n0.215436 0.079314 0.381838 O\n0.303221 0.859856 0.120894 O\n0.300260 0.867341 0.312102 O\n0.225377 0.100650 0.583133 O\n0.870810 0.108267 0.832382 O\n0.312102 0.300260 0.867341 O\n0.079314 0.381838 0.215436 O\n0.076768 0.648217 0.385141 O\n0.116084 0.843238 0.103865 O\n0.572050 0.142359 0.356586 O\n0.904368 0.350271 0.561924 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"K",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-K-O-V",
"density": 3.0821408837964674,
"density_atomic": 0.06860931297761766,
"volume": 1340.9258307252408,
"volume_molar": 8.777439240594926,
"formula_full": "K2 Ca20 V14 O56",
"formula_reduced": "KCa10V7O28",
"formula_anonymous": "AB7C10D28",
"energy": -721.6991626900001,
"energy_per_atom": -7.844556116195653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.42716269,
"band_gap": 3.8017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1556081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.975000Z",
"spacegroup": 161
},
{
"id": "mp-1204839",
"created_at": "2022-09-04T14:41:49.946572Z",
"structure_string": "H24 C12 S12 N4 Cl12 O20\n1.0\n14.539296 0.000000 0.000000\n0.000000 9.625182 0.000000\n0.000000 4.563519 9.581927\nH C S N Cl O\n24 12 12 4 12 20\ndirect\n0.419142 0.826046 0.964728 H\n0.919142 0.173954 0.535272 H\n0.580858 0.173954 0.035272 H\n0.080858 0.826046 0.464728 H\n0.455990 0.811279 0.131935 H\n0.955990 0.188721 0.368065 H\n0.544010 0.188721 0.868065 H\n0.044010 0.811279 0.631935 H\n0.424413 0.638614 0.110690 H\n0.924413 0.361386 0.389310 H\n0.575587 0.361386 0.889310 H\n0.075587 0.638614 0.610690 H\n0.801623 0.904156 0.215501 H\n0.301623 0.095844 0.284499 H\n0.198377 0.095844 0.784499 H\n0.698377 0.904156 0.715501 H\n0.754552 0.910186 0.054676 H\n0.254552 0.089814 0.445324 H\n0.245448 0.089814 0.945324 H\n0.745448 0.910186 0.554676 H\n0.820152 0.743959 0.173236 H\n0.320152 0.256041 0.326764 H\n0.179848 0.256041 0.826764 H\n0.679848 0.743959 0.673236 H\n0.600420 0.319902 0.378553 C\n0.100420 0.680098 0.121447 C\n0.399580 0.680098 0.621447 C\n0.899580 0.319902 0.878553 C\n0.454666 0.753908 0.062536 C\n0.954666 0.246092 0.437464 C\n0.545334 0.246092 0.937464 C\n0.045334 0.753908 0.562536 C\n0.773105 0.837032 0.163115 C\n0.273105 0.162968 0.336885 C\n0.226895 0.162968 0.836885 C\n0.726895 0.837032 0.663115 C\n0.668096 0.460175 0.204960 S\n0.168096 0.539825 0.295040 S\n0.331904 0.539825 0.795040 S\n0.831904 0.460175 0.704960 S\n0.568697 0.739375 0.011837 S\n0.068697 0.260625 0.488163 S\n0.431303 0.260625 0.988163 S\n0.931303 0.739375 0.511837 S\n0.670821 0.753353 0.254321 S\n0.170821 0.246647 0.245679 S\n0.329179 0.246647 0.745679 S\n0.829179 0.753353 0.754321 S\n0.628576 0.646825 0.169260 N\n0.128576 0.353175 0.330740 N\n0.371424 0.353175 0.830740 N\n0.871424 0.646825 0.669260 N\n0.595423 0.151327 0.348168 Cl\n0.095423 0.848673 0.151832 Cl\n0.404577 0.848673 0.651832 Cl\n0.904577 0.151327 0.848168 Cl\n0.663862 0.283192 0.529064 Cl\n0.163862 0.716808 0.970936 Cl\n0.336138 0.716808 0.470936 Cl\n0.836138 0.283192 0.029064 Cl\n0.490390 0.390589 0.382288 Cl\n0.990390 0.609411 0.117712 Cl\n0.509610 0.609411 0.617712 Cl\n0.009610 0.390589 0.882288 Cl\n0.571388 0.635147 0.947381 O\n0.071388 0.364853 0.552619 O\n0.428612 0.364853 0.052619 O\n0.928612 0.635147 0.447381 O\n0.608313 0.891153 0.941742 O\n0.108313 0.108847 0.558258 O\n0.391687 0.108847 0.058258 O\n0.891687 0.891153 0.441742 O\n0.693101 0.643010 0.393170 O\n0.193101 0.356990 0.106830 O\n0.306899 0.356990 0.606830 O\n0.806899 0.643010 0.893170 O\n0.603659 0.872607 0.231043 O\n0.103659 0.127393 0.268957 O\n0.396341 0.127393 0.768957 O\n0.896341 0.872607 0.731043 O\n0.764237 0.447303 0.251320 O\n0.264237 0.552697 0.248680 O\n0.235763 0.552697 0.748680 O\n0.735763 0.447303 0.751320 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.677408636636618,
"density_atomic": 0.06264322380670086,
"volume": 1340.9271569292166,
"volume_molar": 9.613395342778992,
"formula_full": "H24 C12 S12 N4 Cl12 O20",
"formula_reduced": "H6C3S3NCl3O5",
"formula_anonymous": "AB3C3D3E5F6",
"energy": -452.2378934800001,
"energy_per_atom": -5.383784446190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.68589348,
"band_gap": 4.0119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.309000Z",
"spacegroup": 14
},
{
"id": "mp-693620",
"created_at": "2022-09-04T14:39:16.021384Z",
"structure_string": "K2 Ca4 Be4 Al2 Si24 O60\n1.0\n5.242441 -9.074149 0.000000\n5.242441 9.074149 0.000000\n0.000000 0.000000 14.094663\nK Ca Be Al Si O\n2 4 4 2 24 60\ndirect\n0.000000 0.000000 0.750180 K\n0.000000 0.000000 0.250180 K\n0.325349 0.649923 0.249858 Ca\n0.350077 0.674651 0.749858 Ca\n0.674651 0.350077 0.249858 Ca\n0.649923 0.325349 0.749858 Ca\n0.500000 0.000000 0.749357 Be\n0.000000 0.500000 0.249357 Be\n0.500000 0.500000 0.250303 Be\n0.500000 0.500000 0.750303 Be\n0.500000 0.000000 0.250328 Al\n0.000000 0.500000 0.750328 Al\n0.259496 0.343453 0.611595 Si\n0.254867 0.337747 0.389186 Si\n0.082125 0.334850 0.891946 Si\n0.082156 0.334761 0.112856 Si\n0.656547 0.740504 0.111595 Si\n0.662253 0.745133 0.889186 Si\n0.665150 0.917875 0.391946 Si\n0.665239 0.917844 0.612856 Si\n0.745668 0.082217 0.107799 Si\n0.741082 0.083313 0.886578 Si\n0.082217 0.745668 0.607799 Si\n0.083313 0.741082 0.386578 Si\n0.917783 0.254332 0.607799 Si\n0.916687 0.258918 0.386578 Si\n0.254332 0.917783 0.107799 Si\n0.258918 0.916687 0.886578 Si\n0.334850 0.082125 0.391946 Si\n0.334761 0.082156 0.612856 Si\n0.343453 0.259496 0.111595 Si\n0.337747 0.254867 0.889186 Si\n0.917844 0.665239 0.112856 Si\n0.917875 0.665150 0.891946 Si\n0.740504 0.656547 0.611595 Si\n0.745133 0.662253 0.389186 Si\n0.196779 0.273791 0.132142 O\n0.190228 0.268535 0.870430 O\n0.293133 0.390091 0.499793 O\n0.084472 0.288863 0.631992 O\n0.079187 0.276567 0.368879 O\n0.358571 0.469046 0.318182 O\n0.361970 0.476856 0.681740 O\n0.095287 0.386113 0.001911 O\n0.523144 0.638030 0.181740 O\n0.530954 0.641429 0.818182 O\n0.609909 0.706867 0.999793 O\n0.123046 0.475233 0.822985 O\n0.110068 0.467544 0.182400 O\n0.726209 0.803221 0.632142 O\n0.731465 0.809772 0.370430 O\n0.711137 0.915528 0.131992 O\n0.723433 0.920813 0.868879 O\n0.115081 0.638634 0.317121 O\n0.613887 0.904713 0.501911 O\n0.123644 0.647411 0.677668 O\n0.524767 0.876954 0.322985 O\n0.532456 0.889932 0.682400 O\n0.798814 0.083411 0.365812 O\n0.812351 0.079560 0.630727 O\n0.100035 0.708797 0.498312 O\n0.352589 0.876356 0.177668 O\n0.361366 0.884919 0.817121 O\n0.708797 0.100035 0.998312 O\n0.920440 0.187649 0.130727 O\n0.916589 0.201186 0.865812 O\n0.083411 0.798814 0.865812 O\n0.079560 0.812351 0.130727 O\n0.291203 0.899965 0.998312 O\n0.647411 0.123644 0.177668 O\n0.638634 0.115081 0.817121 O\n0.899965 0.291203 0.498312 O\n0.201186 0.916589 0.365812 O\n0.187649 0.920440 0.630727 O\n0.475233 0.123046 0.322985 O\n0.467544 0.110068 0.682400 O\n0.884919 0.361366 0.317121 O\n0.386113 0.095287 0.501911 O\n0.876356 0.352589 0.677668 O\n0.288863 0.084472 0.131992 O\n0.276567 0.079187 0.868879 O\n0.268535 0.190228 0.370430 O\n0.273791 0.196779 0.632142 O\n0.889932 0.532456 0.182400 O\n0.876954 0.524767 0.822985 O\n0.390091 0.293133 0.999793 O\n0.476856 0.361970 0.181740 O\n0.469046 0.358571 0.818182 O\n0.904713 0.613887 0.001911 O\n0.641429 0.530954 0.318182 O\n0.638030 0.523144 0.681740 O\n0.915528 0.711137 0.631992 O\n0.920813 0.723433 0.368879 O\n0.706867 0.609909 0.499793 O\n0.803221 0.726209 0.132142 O\n0.809772 0.731465 0.870430 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"K",
"Ca",
"Be",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Be-Ca-K-O-Si",
"density": 2.430203652886612,
"density_atomic": 0.0715891297702926,
"volume": 1340.985709814246,
"volume_molar": 8.412088230885315,
"formula_full": "K2 Ca4 Be4 Al2 Si24 O60",
"formula_reduced": "KCa2Be2Al(Si2O5)6",
"formula_anonymous": "ABC2D2E12F30",
"energy": -775.6688032500001,
"energy_per_atom": -8.0798833671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.44880325,
"band_gap": 4.869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.072000Z",
"spacegroup": 37
},
{
"id": "mp-1217667",
"created_at": "2022-09-04T14:39:13.875074Z",
"structure_string": "Tl1 P4 W20 O68\n1.0\n5.414761 0.000000 0.000000\n0.017451 6.734351 0.000000\n0.006154 0.156746 36.776498\nTl P W O\n1 4 20 68\ndirect\n0.025548 0.743674 0.757742 Tl\n0.518765 0.960586 0.759899 P\n0.477495 0.054390 0.260798 P\n0.994094 0.431517 0.697934 P\n0.003103 0.552349 0.199893 P\n0.999292 0.080685 0.628004 W\n0.001983 0.909207 0.130139 W\n0.492963 0.077368 0.500554 W\n0.507192 0.921001 0.001206 W\n0.505686 0.747053 0.669743 W\n0.497960 0.247844 0.171628 W\n0.495594 0.407985 0.585288 W\n0.502241 0.582272 0.086073 W\n0.517186 0.601407 0.831985 W\n0.483443 0.410011 0.330824 W\n0.008222 0.581823 0.960992 W\n0.991773 0.412687 0.458460 W\n0.510426 0.261170 0.916335 W\n0.488016 0.745014 0.416059 W\n0.996670 0.742930 0.543134 W\n0.005814 0.245935 0.045208 W\n0.008148 0.919362 0.876724 W\n0.988071 0.079560 0.374207 W\n0.013103 0.260751 0.790554 W\n0.984161 0.748431 0.288873 W\n0.215033 0.937111 0.520498 O\n0.780533 0.065137 0.022221 O\n0.495355 0.251319 0.543729 O\n0.504340 0.750095 0.045494 O\n0.736494 0.067499 0.892767 O\n0.262358 0.930597 0.391465 O\n0.282415 0.930362 0.653124 O\n0.729050 0.066714 0.153598 O\n0.747335 0.420573 0.803575 O\n0.248708 0.591791 0.304141 O\n0.003501 0.914470 0.588498 O\n0.999512 0.081287 0.090050 O\n0.778306 0.891687 0.657222 O\n0.232468 0.091512 0.156441 O\n0.237567 0.102696 0.896753 O\n0.760669 0.898692 0.395485 O\n0.296135 0.777783 0.852967 O\n0.713884 0.233116 0.351608 O\n0.218818 0.282483 0.606284 O\n0.771207 0.734322 0.108932 O\n0.720231 0.902180 0.525342 O\n0.278608 0.096328 0.026362 O\n0.501075 0.885894 0.720563 O\n0.497627 0.117574 0.220567 O\n0.021626 0.366130 0.738408 O\n0.981625 0.617811 0.240023 O\n0.000840 0.245762 0.674379 O\n0.995478 0.740670 0.175959 O\n0.518065 0.417012 0.872928 O\n0.485829 0.580211 0.370558 O\n0.744056 0.540850 0.695006 O\n0.251112 0.443944 0.194893 O\n0.733154 0.733869 0.978642 O\n0.269514 0.265332 0.476867 O\n0.015244 0.750663 0.916768 O\n0.988526 0.247293 0.414781 O\n0.699431 0.917470 0.269021 O\n0.294475 0.091323 0.768828 O\n0.502218 0.590706 0.629539 O\n0.498548 0.409674 0.130999 O\n0.520517 0.774521 0.784472 O\n0.484862 0.241569 0.284464 O\n0.992705 0.583510 0.500872 O\n0.007015 0.414785 0.002991 O\n0.774880 0.569434 0.567855 O\n0.229454 0.429582 0.069069 O\n0.715743 0.239377 0.611013 O\n0.271392 0.760580 0.112589 O\n0.241317 0.441523 0.806713 O\n0.751765 0.568173 0.306874 O\n0.212729 0.572417 0.690288 O\n0.783062 0.416317 0.191568 O\n0.757968 0.078648 0.765101 O\n0.230862 0.943526 0.265710 O\n0.508576 0.086193 0.959115 O\n0.490823 0.910436 0.458329 O\n0.767506 0.231064 0.481501 O\n0.233382 0.765257 0.983229 O\n0.810390 0.742257 0.848801 O\n0.213043 0.260667 0.347798 O\n0.012323 0.097424 0.830052 O\n0.984107 0.908465 0.329507 O\n0.788972 0.400491 0.935971 O\n0.211727 0.597444 0.433719 O\n0.278316 0.606035 0.562389 O\n0.730232 0.400125 0.065049 O\n0.286405 0.435766 0.939884 O\n0.713507 0.562461 0.438138 O\n",
"nsites": 93,
"nelements": 4,
"elements": [
"Tl",
"P",
"W",
"O"
],
"chemical_system": "O-P-Tl-W",
"density": 6.306386198631051,
"density_atomic": 0.06934857416257897,
"volume": 1341.0513644011373,
"volume_molar": 8.683871056788927,
"formula_full": "Tl1 P4 W20 O68",
"formula_reduced": "TlP4(W5O17)4",
"formula_anonymous": "AB4C20D68",
"energy": -827.7723418700001,
"energy_per_atom": -8.900777869569893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.29634187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.018776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.808000Z",
"spacegroup": 1
}
]
}