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_magnetic&page=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12191",
"results": [
{
"id": "mp-1399051",
"created_at": "2022-09-04T14:43:59.495682Z",
"structure_string": "Nb2 P2 H2 O10\n1.0\n5.367303 0.000000 0.000000\n-0.704000 5.405218 0.000000\n-2.074331 -2.887918 6.831242\nNb P H O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.328063 0.648222 0.228232 P\n0.671937 0.351778 0.771768 P\n0.636974 0.976953 0.333923 H\n0.363026 0.023047 0.666077 H\n0.160716 0.968863 0.718400 O\n0.278641 0.800259 0.375731 O\n0.723212 0.647683 0.658957 O\n0.623943 0.752728 0.076945 O\n0.129114 0.688920 0.121793 O\n0.870886 0.311080 0.878207 O\n0.376057 0.247272 0.923055 O\n0.276788 0.352317 0.341043 O\n0.721359 0.199741 0.624269 O\n0.839284 0.031137 0.281600 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Nb",
"P",
"H",
"O"
],
"chemical_system": "H-Nb-O-P",
"density": 3.4333686145502376,
"density_atomic": 0.08073298019787689,
"volume": 198.18418644752032,
"volume_molar": 7.459331669956573,
"formula_full": "Nb2 P2 H2 O10",
"formula_reduced": "NbPHO5",
"formula_anonymous": "ABCD5",
"energy": -82.16955236999999,
"energy_per_atom": -5.135597023124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.94155237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.612000Z",
"spacegroup": 2
},
{
"id": "mp-861513",
"created_at": "2022-09-04T14:43:54.859649Z",
"structure_string": "Rb10 Si2 H2 O10\n1.0\n5.511038 3.746511 0.000000\n-5.511038 3.746511 0.000000\n0.000000 3.529938 11.656719\nRb Si H O\n10 2 2 10\ndirect\n0.267038 0.267038 0.968302 Rb\n0.614344 0.093119 0.802153 Rb\n0.093119 0.614344 0.802153 Rb\n0.786850 0.786850 0.602338 Rb\n0.693581 0.306419 0.500000 Rb\n0.306419 0.693581 0.500000 Rb\n0.213150 0.213150 0.397662 Rb\n0.906881 0.385656 0.197847 Rb\n0.385656 0.906881 0.197847 Rb\n0.732962 0.732962 0.031698 Rb\n0.169755 0.169755 0.695299 Si\n0.830245 0.830245 0.304701 Si\n0.783055 0.216945 0.000000 H\n0.216945 0.783055 0.000000 H\n0.694661 0.305339 0.000000 O\n0.305339 0.694661 0.000000 O\n0.021018 0.021018 0.827392 O\n0.390263 0.390263 0.700459 O\n0.252843 0.005979 0.625056 O\n0.005979 0.252843 0.625056 O\n0.994021 0.747157 0.374944 O\n0.747157 0.994021 0.374944 O\n0.609737 0.609737 0.299541 O\n0.978982 0.978982 0.172608 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Si",
"H",
"O"
],
"chemical_system": "H-O-Rb-Si",
"density": 3.701050039527692,
"density_atomic": 0.04985910759605215,
"volume": 481.3563891765348,
"volume_molar": 12.078316380610138,
"formula_full": "Rb10 Si2 H2 O10",
"formula_reduced": "Rb5SiHO5",
"formula_anonymous": "ABC5D5",
"energy": -126.61940928,
"energy_per_atom": -5.27580872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.74940928,
"band_gap": 2.5914,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.787000Z",
"spacegroup": 12
},
{
"id": "mp-1228844",
"created_at": "2022-09-04T14:43:54.864161Z",
"structure_string": "Er20 Cu6 Pb9 S42\n1.0\n8.783407 0.000000 0.000000\n-2.926759 14.021556 0.000000\n-4.023598 -4.172810 14.427271\nEr Cu Pb S\n20 6 9 42\ndirect\n0.299301 0.385171 0.471286 Er\n0.456935 0.207657 0.306895 Er\n0.131480 0.549085 0.637298 Er\n0.639841 0.049184 0.144138 Er\n0.803203 0.883132 0.977673 Er\n0.970015 0.718610 0.808274 Er\n0.699439 0.596885 0.541468 Er\n0.861209 0.427920 0.373293 Er\n0.533518 0.765463 0.708396 Er\n0.029216 0.260925 0.209486 Er\n0.199742 0.094204 0.043196 Er\n0.368019 0.930785 0.877372 Er\n0.332816 0.162542 0.668596 Er\n0.485637 0.998479 0.491673 Er\n0.160805 0.327499 0.831624 Er\n0.672913 0.835395 0.333607 Er\n0.831108 0.670699 0.166689 Er\n0.998796 0.499713 0.999748 Er\n0.257703 0.811245 0.128991 Er\n0.944745 0.127195 0.443784 Er\n0.475561 0.979104 0.702509 Cu\n0.812204 0.647765 0.370203 Cu\n0.145261 0.311696 0.037467 Cu\n0.978025 0.482660 0.202412 Cu\n0.311671 0.145130 0.868991 Cu\n0.645180 0.814901 0.535319 Cu\n0.071217 0.868117 0.547178 Pb\n0.238077 0.701759 0.381651 Pb\n0.906172 0.033678 0.716046 Pb\n0.411858 0.537464 0.218980 Pb\n0.575832 0.368597 0.051687 Pb\n0.744083 0.200344 0.887657 Pb\n0.756135 0.300279 0.613037 Pb\n0.421756 0.635070 0.946625 Pb\n0.585434 0.466270 0.779171 Pb\n0.198276 0.038515 0.496701 S\n0.374457 0.863930 0.323053 S\n0.038539 0.197057 0.656194 S\n0.531955 0.705999 0.163293 S\n0.709397 0.533856 0.999463 S\n0.874676 0.366067 0.832260 S\n0.811310 0.781844 0.660873 S\n0.975474 0.610962 0.494202 S\n0.643879 0.948029 0.829121 S\n0.141539 0.447724 0.326956 S\n0.308657 0.277132 0.164376 S\n0.478172 0.114241 0.996064 S\n0.791613 0.993459 0.285290 S\n0.958443 0.821870 0.113064 S\n0.637130 0.150572 0.442334 S\n0.121838 0.667240 0.959311 S\n0.268687 0.483056 0.776198 S\n0.438736 0.316335 0.608877 S\n0.790489 0.958820 0.509855 S\n0.959143 0.785432 0.345727 S\n0.621901 0.118124 0.673451 S\n0.126569 0.625718 0.177703 S\n0.290510 0.452330 0.010455 S\n0.457409 0.287015 0.845227 S\n0.414760 0.575990 0.588660 S\n0.578659 0.405270 0.420468 S\n0.250093 0.741131 0.755966 S\n0.740423 0.242171 0.252348 S\n0.908181 0.078591 0.081869 S\n0.079222 0.910477 0.919897 S\n0.241416 0.007732 0.738506 S\n0.408784 0.845684 0.568090 S\n0.075799 0.174782 0.904551 S\n0.576712 0.677574 0.404928 S\n0.741940 0.511285 0.236690 S\n0.912375 0.344893 0.072403 S\n0.178796 0.200997 0.356254 S\n0.353727 0.025064 0.181090 S\n0.019142 0.361873 0.513667 S\n0.517411 0.868010 0.022328 S\n0.690874 0.704924 0.850167 S\n0.857985 0.538606 0.685648 S\n",
"nsites": 77,
"nelements": 4,
"elements": [
"Er",
"Cu",
"Pb",
"S"
],
"chemical_system": "Cu-Er-Pb-S",
"density": 6.483941814149094,
"density_atomic": 0.04333584981206521,
"volume": 1776.8198923968555,
"volume_molar": 13.896440905431064,
"formula_full": "Er20 Cu6 Pb9 S42",
"formula_reduced": "Er20Cu6(Pb3S14)3",
"formula_anonymous": "A6B9C20D42",
"energy": -458.41601941,
"energy_per_atom": -5.953454797532467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.29001941000007,
"band_gap": 1.3189000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.814000Z",
"spacegroup": 1
},
{
"id": "mp-544",
"created_at": "2022-09-04T14:44:08.642445Z",
"structure_string": "Ti6 Ir2\n1.0\n5.016706 0.000000 0.000000\n0.000000 5.016706 0.000000\n0.000000 0.000000 5.016706\nTi Ir\n6 2\ndirect\n0.500000 0.250000 0.000000 Ti\n0.500000 0.750000 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.750000 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Ir"
],
"chemical_system": "Ir-Ti",
"density": 8.833384056802805,
"density_atomic": 0.0633627526762588,
"volume": 126.25714101902484,
"volume_molar": 9.504228439646718,
"formula_full": "Ti6 Ir2",
"formula_reduced": "Ti3Ir",
"formula_anonymous": "AB3",
"energy": -69.66008582,
"energy_per_atom": -8.7075107275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.66008582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.032987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.167000Z",
"spacegroup": 223
},
{
"id": "mp-1073962",
"created_at": "2022-09-04T14:44:00.041887Z",
"structure_string": "Mg12 Si10\n1.0\n4.465213 0.000000 0.000000\n-0.174245 6.943100 0.000000\n-0.661937 -0.102834 13.545157\nMg Si\n12 10\ndirect\n0.186765 0.693381 0.953262 Mg\n0.656116 0.658027 0.503921 Mg\n0.180367 0.481245 0.653082 Mg\n0.140456 0.804240 0.354066 Mg\n0.714362 0.201072 0.149496 Mg\n0.682727 0.460345 0.836364 Mg\n0.187360 0.971433 0.572018 Mg\n0.142043 0.370305 0.435598 Mg\n0.179902 0.931319 0.130113 Mg\n0.681705 0.987484 0.923731 Mg\n0.192551 0.272634 0.992252 Mg\n0.168521 0.507777 0.184675 Mg\n0.650461 0.026317 0.419717 Si\n0.688624 0.259118 0.554060 Si\n0.189961 0.197660 0.796244 Si\n0.694576 0.541196 0.041043 Si\n0.651048 0.481908 0.318448 Si\n0.661732 0.770166 0.700220 Si\n0.173802 0.845444 0.775252 Si\n0.329940 0.170695 0.289149 Si\n0.668831 0.747175 0.198583 Si\n0.678357 0.124751 0.715067 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2638952233756897,
"density_atomic": 0.05238935320943081,
"volume": 419.9326514311632,
"volume_molar": 11.494970621084002,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -70.46454398,
"energy_per_atom": -3.2029338172727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.17454398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.829000Z",
"spacegroup": 1
},
{
"id": "mp-11875",
"created_at": "2022-09-04T14:43:54.880053Z",
"structure_string": "C4 O4\n1.0\n5.963808 0.000000 0.000000\n0.000000 5.963808 0.000000\n0.000000 0.000000 5.963808\nC O\n4 4\ndirect\n0.959164 0.959164 0.959164 C\n0.540836 0.040836 0.459164 C\n0.459164 0.540836 0.040836 C\n0.040836 0.459164 0.540836 C\n0.069818 0.069818 0.069818 O\n0.430182 0.930182 0.569818 O\n0.569818 0.430182 0.930182 O\n0.930182 0.569818 0.430182 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 0.8771074268368513,
"density_atomic": 0.037715426848731616,
"volume": 212.11479408906763,
"volume_molar": 15.967314341034767,
"formula_full": "C4 O4",
"formula_reduced": "CO",
"formula_anonymous": "AB",
"energy": -62.03365367,
"energy_per_atom": -7.75420670875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.28565367,
"band_gap": 6.154100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.767000Z",
"spacegroup": 198
},
{
"id": "mp-1207992",
"created_at": "2022-09-04T14:43:54.881727Z",
"structure_string": "Tm4 Be4 Si2 O14\n1.0\n7.262248 0.000000 0.000000\n0.000000 7.262248 0.000000\n0.000000 0.000000 4.741459\nTm Be Si O\n4 4 2 14\ndirect\n0.157845 0.342155 0.510771 Tm\n0.842155 0.657845 0.510771 Tm\n0.657845 0.157845 0.489229 Tm\n0.342155 0.842155 0.489229 Tm\n0.637093 0.862907 0.957869 Be\n0.362907 0.137093 0.957869 Be\n0.137093 0.637093 0.042131 Be\n0.862907 0.362907 0.042131 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.187481 O\n0.500000 0.000000 0.812519 O\n0.640947 0.859053 0.293220 O\n0.359053 0.140947 0.293220 O\n0.140947 0.640947 0.706780 O\n0.859053 0.359053 0.706780 O\n0.083566 0.837579 0.203769 O\n0.916434 0.162421 0.203769 O\n0.162421 0.083566 0.796231 O\n0.416434 0.337579 0.796231 O\n0.837579 0.916434 0.796231 O\n0.583566 0.662421 0.796231 O\n0.337579 0.583566 0.203769 O\n0.662421 0.416434 0.203769 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tm",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Tm",
"density": 6.586943319212821,
"density_atomic": 0.09597477240802636,
"volume": 250.0657141229426,
"volume_molar": 6.274712207076168,
"formula_full": "Tm4 Be4 Si2 O14",
"formula_reduced": "Tm2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.35653026,
"energy_per_atom": -8.306522094166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.73853026,
"band_gap": 5.3393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.626000Z",
"spacegroup": 113
},
{
"id": "mp-1037798",
"created_at": "2022-09-04T14:43:56.767676Z",
"structure_string": "Ca1 Mg30 Bi1 O32\n1.0\n8.672943 0.000000 0.000000\n0.000000 8.672943 0.000000\n0.000000 0.000000 8.672450\nCa Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246060 0.246060 0.000000 Mg\n0.753940 0.246060 0.000000 Mg\n0.246060 0.753940 0.000000 Mg\n0.753940 0.753940 0.000000 Mg\n0.249318 0.249318 0.500000 Mg\n0.750682 0.249318 0.500000 Mg\n0.249318 0.750682 0.500000 Mg\n0.750682 0.750682 0.500000 Mg\n0.252154 0.000000 0.254242 Mg\n0.747846 0.000000 0.254242 Mg\n0.243113 0.500000 0.257568 Mg\n0.756887 0.500000 0.257568 Mg\n0.252154 0.000000 0.745758 Mg\n0.747846 0.000000 0.745758 Mg\n0.243113 0.500000 0.742432 Mg\n0.756887 0.500000 0.742432 Mg\n0.000000 0.252154 0.254242 Mg\n0.500000 0.243113 0.257568 Mg\n0.000000 0.747846 0.254242 Mg\n0.500000 0.756887 0.257568 Mg\n0.000000 0.252154 0.745758 Mg\n0.500000 0.243113 0.742432 Mg\n0.000000 0.747846 0.745758 Mg\n0.500000 0.756887 0.742432 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.262596 O\n0.500000 0.000000 0.255080 O\n0.000000 0.500000 0.255080 O\n0.500000 0.500000 0.269213 O\n0.000000 0.000000 0.737404 O\n0.500000 0.000000 0.744920 O\n0.000000 0.500000 0.744920 O\n0.500000 0.500000 0.730787 O\n0.250687 0.250687 0.249309 O\n0.749313 0.250687 0.249309 O\n0.250687 0.749313 0.249309 O\n0.749313 0.749313 0.249309 O\n0.250687 0.250687 0.750691 O\n0.749313 0.250687 0.750691 O\n0.250687 0.749313 0.750691 O\n0.749313 0.749313 0.750691 O\n0.260118 0.000000 0.000000 O\n0.739882 0.000000 0.000000 O\n0.232580 0.500000 0.000000 O\n0.767420 0.500000 0.000000 O\n0.251800 0.000000 0.500000 O\n0.748200 0.000000 0.500000 O\n0.247518 0.500000 0.500000 O\n0.752482 0.500000 0.500000 O\n0.000000 0.260118 0.000000 O\n0.500000 0.232580 0.000000 O\n0.000000 0.739882 0.000000 O\n0.500000 0.767420 0.000000 O\n0.000000 0.251800 0.500000 O\n0.500000 0.247518 0.500000 O\n0.000000 0.748200 0.500000 O\n0.500000 0.752482 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Mg-O",
"density": 3.7932871523081757,
"density_atomic": 0.09810817228177444,
"volume": 652.3411710921179,
"volume_molar": 6.138266181031214,
"formula_full": "Ca1 Mg30 Bi1 O32",
"formula_reduced": "CaMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.62926263,
"energy_per_atom": -6.22858222859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.64526263,
"band_gap": 0.1450999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.503000Z",
"spacegroup": 123
},
{
"id": "mp-1104406",
"created_at": "2022-09-04T14:43:59.509695Z",
"structure_string": "Sc4 Si4 Pt6\n1.0\n4.072040 0.000000 0.000000\n0.000000 6.410187 0.000000\n0.000000 0.000000 8.765643\nSc Si Pt\n4 4 6\ndirect\n0.000000 0.891044 0.329970 Sc\n0.000000 0.108956 0.670030 Sc\n0.000000 0.391044 0.170030 Sc\n0.000000 0.608956 0.829970 Sc\n0.500000 0.575697 0.349149 Si\n0.500000 0.424303 0.650851 Si\n0.500000 0.075697 0.150851 Si\n0.500000 0.924303 0.849149 Si\n0.500000 0.690620 0.086609 Pt\n0.500000 0.309380 0.913391 Pt\n0.500000 0.190620 0.413391 Pt\n0.500000 0.809380 0.586609 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Pt"
],
"chemical_system": "Pt-Sc-Si",
"density": 10.615215940278324,
"density_atomic": 0.06118733275112082,
"volume": 228.80552837537357,
"volume_molar": 9.842136418161957,
"formula_full": "Sc4 Si4 Pt6",
"formula_reduced": "Sc2Si2Pt3",
"formula_anonymous": "A2B2C3",
"energy": -100.12864023,
"energy_per_atom": -7.152045730714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.12864023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.107000Z",
"spacegroup": 55
},
{
"id": "mp-1225722",
"created_at": "2022-09-04T14:43:57.208261Z",
"structure_string": "Cu5 Ge2\n1.0\n6.783842 -2.063763 0.000000\n6.783842 2.063763 0.000000\n6.156010 0.000000 3.518975\nCu Ge\n5 2\ndirect\n0.377019 0.377019 0.377019 Cu\n0.873476 0.873476 0.873476 Cu\n0.622981 0.622981 0.622981 Cu\n0.126524 0.126524 0.126524 Cu\n0.000000 0.000000 0.000000 Cu\n0.751602 0.751602 0.751602 Ge\n0.248398 0.248398 0.248398 Ge\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge",
"density": 7.802930611398984,
"density_atomic": 0.07104218601977814,
"volume": 98.53300401047906,
"volume_molar": 8.476851709382135,
"formula_full": "Cu5 Ge2",
"formula_reduced": "Cu5Ge2",
"formula_anonymous": "A2B5",
"energy": -29.28344146,
"energy_per_atom": -4.18334878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.28344146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.665000Z",
"spacegroup": 166
},
{
"id": "mp-705516",
"created_at": "2022-09-04T14:43:54.889283Z",
"structure_string": "Li20 Sn2 P4 Se24\n1.0\n9.322181 0.000000 0.000000\n0.000000 9.322181 0.000000\n0.000000 0.000000 13.522141\nLi Sn P Se\n20 2 4 24\ndirect\n0.227330 0.272895 0.294303 Li\n0.772670 0.727105 0.294303 Li\n0.272895 0.772670 0.794303 Li\n0.727105 0.227330 0.794303 Li\n0.227330 0.727105 0.294303 Li\n0.772670 0.272895 0.294303 Li\n0.272895 0.227330 0.794303 Li\n0.727105 0.772670 0.794303 Li\n0.000000 0.000000 0.941597 Li\n0.000000 0.000000 0.441597 Li\n0.500000 0.500000 0.547482 Li\n0.500000 0.500000 0.047482 Li\n0.257355 0.726157 0.036648 Li\n0.742645 0.273843 0.036648 Li\n0.273843 0.257355 0.536648 Li\n0.726157 0.742645 0.536648 Li\n0.273843 0.742645 0.536648 Li\n0.726157 0.257355 0.536648 Li\n0.257355 0.273843 0.036648 Li\n0.742645 0.726157 0.036648 Li\n0.500000 0.500000 0.801580 Sn\n0.500000 0.500000 0.301580 Sn\n0.000000 0.000000 0.685150 P\n0.000000 0.000000 0.185150 P\n0.000000 0.500000 0.503405 P\n0.500000 0.000000 0.003405 P\n0.000000 0.698935 0.410280 Se\n0.000000 0.301065 0.410280 Se\n0.301065 0.000000 0.910280 Se\n0.698935 0.000000 0.910280 Se\n0.500000 0.193498 0.099620 Se\n0.500000 0.806502 0.099620 Se\n0.193498 0.500000 0.599620 Se\n0.806502 0.500000 0.599620 Se\n0.000000 0.800433 0.092732 Se\n0.000000 0.199567 0.092732 Se\n0.199567 0.000000 0.592732 Se\n0.800433 0.000000 0.592732 Se\n0.500000 0.272929 0.408448 Se\n0.500000 0.727071 0.408448 Se\n0.272929 0.500000 0.908448 Se\n0.727071 0.500000 0.908448 Se\n0.000000 0.195525 0.778957 Se\n0.000000 0.804475 0.778957 Se\n0.804475 0.000000 0.278957 Se\n0.195525 0.000000 0.278957 Se\n0.500000 0.722705 0.692056 Se\n0.500000 0.277295 0.692056 Se\n0.722705 0.500000 0.192056 Se\n0.277295 0.500000 0.192056 Se\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"Se"
],
"chemical_system": "Li-P-Se-Sn",
"density": 3.384588185150862,
"density_atomic": 0.04254901221034926,
"volume": 1175.1154116766645,
"volume_molar": 14.153420836724443,
"formula_full": "Li20 Sn2 P4 Se24",
"formula_reduced": "Li10Sn(PSe6)2",
"formula_anonymous": "AB2C10D12",
"energy": -204.06293328,
"energy_per_atom": -4.0812586656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.73493328,
"band_gap": 1.0869000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.371000Z",
"spacegroup": 105
},
{
"id": "mp-43094",
"created_at": "2022-09-04T14:43:57.223734Z",
"structure_string": "Ca6 Ti4 Al2 Si6 O28 F2\n1.0\n5.464222 0.000000 0.000000\n1.770179 6.880478 0.000000\n0.724731 1.498625 14.865673\nCa Ti Al Si O F\n6 4 2 6 28 2\ndirect\n0.447295 0.638148 0.609612 Ca\n0.106703 0.973490 0.279811 Ca\n0.772865 0.307828 0.941969 Ca\n0.552705 0.361852 0.390388 Ca\n0.227135 0.692172 0.058031 Ca\n0.893297 0.026510 0.720189 Ca\n0.665938 0.833878 0.169281 Ti\n0.667163 0.333208 0.167686 Ti\n0.334062 0.166122 0.830719 Ti\n0.332837 0.666792 0.832314 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.421734 0.143972 0.600653 Si\n0.088177 0.478841 0.277634 Si\n0.758403 0.810319 0.939422 Si\n0.578266 0.856028 0.399347 Si\n0.241597 0.189681 0.060578 Si\n0.911823 0.521159 0.722366 Si\n0.289053 0.981889 0.422451 O\n0.336339 0.352417 0.534643 O\n0.961452 0.328967 0.084054 O\n0.119653 0.531341 0.380227 O\n0.211085 0.011539 0.598165 O\n0.018549 0.680340 0.207619 O\n0.788915 0.988461 0.401835 O\n0.880347 0.468659 0.619773 O\n0.762029 0.061769 0.191075 O\n0.630808 0.658632 0.747060 O\n0.790806 0.868483 0.040990 O\n0.879348 0.346761 0.274820 O\n0.685057 0.011220 0.869304 O\n0.663661 0.647583 0.465357 O\n0.451036 0.321641 0.062580 O\n0.547296 0.802029 0.296130 O\n0.427378 0.391999 0.854268 O\n0.710947 0.018111 0.577549 O\n0.572622 0.608001 0.145732 O\n0.452704 0.197971 0.703870 O\n0.548964 0.678359 0.937420 O\n0.314943 0.988780 0.130696 O\n0.120652 0.653239 0.725180 O\n0.209194 0.131517 0.959010 O\n0.369192 0.341368 0.252940 O\n0.237971 0.938231 0.808925 O\n0.981451 0.319660 0.792381 O\n0.038548 0.671033 0.915946 O\n0.087828 0.727388 0.523878 F\n0.912172 0.272612 0.476122 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.388221311943553,
"density_atomic": 0.08588349624818002,
"volume": 558.8966692889751,
"volume_molar": 7.01198835990287,
"formula_full": "Ca6 Ti4 Al2 Si6 O28 F2",
"formula_reduced": "Ca3Ti2AlSi3O14F",
"formula_anonymous": "ABC2D3E3F14",
"energy": -393.91902195,
"energy_per_atom": -8.206646290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.75902195,
"band_gap": 3.0113000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.358000Z",
"spacegroup": 2
}
]
}