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_stable&page=10266",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10264",
"results": [
{
"id": "mp-15046",
"created_at": "2022-09-04T14:41:25.408786Z",
"structure_string": "Sb8 P12 Se36\n1.0\n7.711956 0.000000 0.000000\n0.000000 9.532409 0.000000\n0.000000 9.453616 21.923671\nSb P Se\n8 12 36\ndirect\n0.782933 0.391200 0.854404 Sb\n0.282933 0.608800 0.645596 Sb\n0.217067 0.608800 0.145596 Sb\n0.717067 0.391200 0.354404 Sb\n0.905926 0.058975 0.153406 Sb\n0.405926 0.941025 0.346594 Sb\n0.094074 0.941025 0.846594 Sb\n0.594074 0.058975 0.653406 Sb\n0.953146 0.576929 0.952115 P\n0.453146 0.423071 0.547885 P\n0.046854 0.423071 0.047885 P\n0.546854 0.576929 0.452115 P\n0.062681 0.921591 0.645465 P\n0.562681 0.078409 0.854535 P\n0.937319 0.078409 0.354535 P\n0.437319 0.921591 0.145465 P\n0.153509 0.251220 0.315125 P\n0.653509 0.748780 0.184875 P\n0.846491 0.748780 0.684875 P\n0.346491 0.251220 0.815125 P\n0.747271 0.773125 0.766226 Se\n0.035373 0.479803 0.298320 Se\n0.464627 0.479803 0.798320 Se\n0.964627 0.520197 0.701680 Se\n0.850928 0.835496 0.109675 Se\n0.350928 0.164504 0.390325 Se\n0.149072 0.164504 0.890325 Se\n0.649072 0.835496 0.609675 Se\n0.233354 0.851647 0.214753 Se\n0.733354 0.148353 0.285247 Se\n0.766646 0.148353 0.785247 Se\n0.535373 0.520197 0.201680 Se\n0.561979 0.148402 0.120913 Se\n0.061979 0.851598 0.379087 Se\n0.438021 0.851598 0.879087 Se\n0.938021 0.148402 0.620913 Se\n0.353873 0.869985 0.065507 Se\n0.853873 0.130015 0.434493 Se\n0.646127 0.130015 0.934493 Se\n0.146127 0.869985 0.565507 Se\n0.575652 0.806746 0.455813 Se\n0.075652 0.193254 0.044187 Se\n0.424348 0.193254 0.544187 Se\n0.924348 0.806746 0.955813 Se\n0.361030 0.575898 0.383887 Se\n0.861030 0.424102 0.116113 Se\n0.638970 0.424102 0.616113 Se\n0.138970 0.575898 0.883887 Se\n0.806401 0.478390 0.445804 Se\n0.306401 0.521610 0.054196 Se\n0.193599 0.521610 0.554196 Se\n0.693599 0.478390 0.945804 Se\n0.252729 0.226875 0.233774 Se\n0.752729 0.773125 0.266226 Se\n0.266646 0.851647 0.714753 Se\n0.247271 0.226875 0.733774 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sb",
"P",
"Se"
],
"chemical_system": "P-Sb-Se",
"density": 4.315280186659839,
"density_atomic": 0.03474621797093158,
"volume": 1611.6861998289762,
"volume_molar": 17.331787779142115,
"formula_full": "Sb8 P12 Se36",
"formula_reduced": "Sb2(PSe3)3",
"formula_anonymous": "A2B3C9",
"energy": -248.28840366999995,
"energy_per_atom": -4.433721494107142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.29640367,
"band_gap": 1.3285999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0750538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.896000Z",
"spacegroup": 14
},
{
"id": "mp-561743",
"created_at": "2022-09-04T14:41:25.422618Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n-0.000009 -0.000005 5.013534\n6.318219 -0.000090 -0.000011\n-0.000148 10.789289 -0.000012\nLi Co Si O\n8 4 4 16\ndirect\n0.257419 0.501804 0.662067 Li\n0.757420 0.498196 0.337932 Li\n0.757429 0.001803 0.837929 Li\n0.257429 0.998199 0.162071 Li\n0.256726 0.757365 0.922073 Li\n0.756727 0.242635 0.077927 Li\n0.756724 0.257358 0.577928 Li\n0.256724 0.742642 0.422071 Li\n0.760363 0.508488 0.835744 Co\n0.260361 0.491516 0.164253 Co\n0.260377 0.008500 0.664253 Co\n0.760380 0.991498 0.335746 Co\n0.263793 0.252140 0.913088 Si\n0.763786 0.747867 0.086914 Si\n0.763826 0.752178 0.586919 Si\n0.263836 0.247816 0.413080 Si\n0.593609 0.254057 0.909686 O\n0.093604 0.745943 0.090319 O\n0.093649 0.754067 0.590304 O\n0.593665 0.245931 0.409700 O\n0.157521 0.246531 0.058314 O\n0.657518 0.753478 0.941684 O\n0.657547 0.746552 0.441691 O\n0.157548 0.253443 0.558310 O\n0.157701 0.469159 0.841552 O\n0.657690 0.530848 0.158445 O\n0.657708 0.969172 0.658476 O\n0.157709 0.030818 0.341523 O\n0.155565 0.036648 0.841444 O\n0.655554 0.963358 0.158556 O\n0.655636 0.536631 0.658551 O\n0.155654 0.463362 0.341449 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.204747284109712,
"density_atomic": 0.09363075222484682,
"volume": 341.76805418752315,
"volume_molar": 6.431797904964287,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -225.02662839,
"energy_per_atom": -7.0320821371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.48262839,
"band_gap": 0.4331,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.549000Z",
"spacegroup": 33
},
{
"id": "mp-555271",
"created_at": "2022-09-04T14:41:25.429253Z",
"structure_string": "Ba4 Zn4 Cl2 F14\n1.0\n5.890180 0.000000 0.000000\n0.000000 7.831345 0.000000\n0.000000 2.619879 8.671924\nBa Zn Cl F\n4 4 2 14\ndirect\n0.750000 0.332473 0.412626 Ba\n0.250000 0.696209 0.074380 Ba\n0.750000 0.303791 0.925620 Ba\n0.250000 0.667527 0.587374 Ba\n0.250000 0.182351 0.174582 Zn\n0.750000 0.827289 0.266095 Zn\n0.750000 0.817649 0.825418 Zn\n0.250000 0.172711 0.733905 Zn\n0.250000 0.117919 0.470270 Cl\n0.750000 0.882081 0.529730 Cl\n0.998620 0.005069 0.171697 F\n0.497927 0.361584 0.654509 F\n0.250000 0.253942 0.933742 F\n0.501380 0.005069 0.171697 F\n0.750000 0.746058 0.066258 F\n0.001380 0.994931 0.828303 F\n0.002073 0.361584 0.654509 F\n0.493221 0.370503 0.160748 F\n0.502073 0.638416 0.345491 F\n0.997927 0.638416 0.345491 F\n0.506779 0.629497 0.839252 F\n0.006779 0.370503 0.160748 F\n0.993221 0.629497 0.839252 F\n0.498620 0.994931 0.828303 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-F-Zn",
"density": 4.764807846263503,
"density_atomic": 0.05999718236680144,
"volume": 400.01878510348257,
"volume_molar": 10.037372627239012,
"formula_full": "Ba4 Zn4 Cl2 F14",
"formula_reduced": "Ba2Zn2ClF7",
"formula_anonymous": "AB2C2D7",
"energy": -121.3506752,
"energy_per_atom": -5.0562781333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.6546752,
"band_gap": 4.3544,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.099000Z",
"spacegroup": 11
},
{
"id": "mp-1152",
"created_at": "2022-09-04T14:41:25.950364Z",
"structure_string": "Ti1 Rh3\n1.0\n3.861660 0.000000 0.000000\n0.000000 3.861660 0.000000\n0.000000 0.000000 3.861660\nTi Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Rh"
],
"chemical_system": "Rh-Ti",
"density": 10.282251916495605,
"density_atomic": 0.06946049763078206,
"volume": 57.5866879224223,
"volume_molar": 8.669878514275476,
"formula_full": "Ti1 Rh3",
"formula_reduced": "TiRh3",
"formula_anonymous": "AB3",
"energy": -32.46024551,
"energy_per_atom": -8.1150613775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.46024551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.279000Z",
"spacegroup": 221
},
{
"id": "mp-1120794",
"created_at": "2022-09-04T14:41:25.398466Z",
"structure_string": "Na8 Ti4 F20\n1.0\n5.429579 0.000000 0.000000\n0.000000 7.560177 0.000000\n0.000000 3.355994 10.767630\nNa Ti F\n8 4 20\ndirect\n0.944288 0.348157 0.316263 Na\n0.444288 0.651843 0.183737 Na\n0.055712 0.651843 0.683737 Na\n0.555712 0.348157 0.816263 Na\n0.489072 0.146963 0.137460 Na\n0.989072 0.853037 0.362540 Na\n0.510928 0.853037 0.862540 Na\n0.010928 0.146963 0.637460 Na\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.741580 0.487065 0.628961 F\n0.241580 0.512935 0.871039 F\n0.258420 0.512935 0.371039 F\n0.758420 0.487065 0.128961 F\n0.723377 0.618441 0.359865 F\n0.223377 0.381559 0.140135 F\n0.276623 0.381559 0.640135 F\n0.776623 0.618441 0.859865 F\n0.655060 0.251500 0.495831 F\n0.155060 0.748500 0.004169 F\n0.344940 0.748500 0.504169 F\n0.844940 0.251500 0.995831 F\n0.843776 0.053268 0.830329 F\n0.343776 0.946732 0.669671 F\n0.156224 0.946732 0.169671 F\n0.656224 0.053268 0.330329 F\n0.694893 0.892773 0.071869 F\n0.194893 0.107227 0.428131 F\n0.305107 0.107227 0.928131 F\n0.805107 0.892773 0.571869 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti",
"density": 2.8377982245742825,
"density_atomic": 0.07239886114396335,
"volume": 441.9959028964391,
"volume_molar": 8.31800482058015,
"formula_full": "Na8 Ti4 F20",
"formula_reduced": "Na2TiF5",
"formula_anonymous": "AB2C5",
"energy": -187.07160061,
"energy_per_atom": -5.8459875190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.83160061,
"band_gap": 0.1873999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.671000Z",
"spacegroup": 14
},
{
"id": "mp-1727",
"created_at": "2022-09-04T14:41:25.393674Z",
"structure_string": "Sr2 Si4\n1.0\n-2.218838 2.218838 6.983041\n2.218838 -2.218838 6.983041\n2.218838 2.218838 -6.983041\nSr Si\n2 4\ndirect\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.833183 0.333183 0.500000 Si\n0.083183 0.083183 0.000000 Si\n0.666817 0.166817 0.500000 Si\n0.916817 0.916817 0.000000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Si"
],
"chemical_system": "Si-Sr",
"density": 3.472602102241727,
"density_atomic": 0.043631031157162485,
"volume": 137.5168049177549,
"volume_molar": 13.802425934669673,
"formula_full": "Sr2 Si4",
"formula_reduced": "SrSi2",
"formula_anonymous": "AB2",
"energy": -26.99032404,
"energy_per_atom": -4.49838734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.27432404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.476000Z",
"spacegroup": 141
},
{
"id": "mp-1221981",
"created_at": "2022-09-04T14:41:25.407059Z",
"structure_string": "Mn4 In4 Cu4\n1.0\n-2.786520 -4.763308 0.000000\n-2.733301 4.732561 0.000000\n0.000000 0.000000 -7.906052\nMn In Cu\n4 4 4\ndirect\n0.667311 0.333685 0.575939 Mn\n0.300095 0.650083 0.451324 Mn\n0.300095 0.650083 0.048676 Mn\n0.667311 0.333685 0.924061 Mn\n0.652243 0.825935 0.750000 In\n0.830312 0.663776 0.250000 In\n0.830780 0.167108 0.250000 In\n0.344923 0.172160 0.250000 In\n0.037183 0.018609 0.516124 Cu\n0.037183 0.018609 0.983876 Cu\n0.166253 0.352841 0.750000 Cu\n0.166311 0.813428 0.750000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"In",
"Cu"
],
"chemical_system": "Cu-In-Mn",
"density": 7.479142581727786,
"density_atomic": 0.057916915482039026,
"volume": 207.1933544824464,
"volume_molar": 10.397896210248911,
"formula_full": "Mn4 In4 Cu4",
"formula_reduced": "MnInCu",
"formula_anonymous": "ABC",
"energy": -59.37260038,
"energy_per_atom": -4.947716698333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.37260038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.541107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.024000Z",
"spacegroup": 38
},
{
"id": "mp-1095181",
"created_at": "2022-09-04T14:41:25.416121Z",
"structure_string": "N6 Cl2\n1.0\n3.278614 -6.199906 0.000000\n3.278614 6.199906 0.000000\n0.000000 0.000000 4.853401\nN Cl\n6 2\ndirect\n0.768291 0.231709 0.545509 N\n0.231709 0.768291 0.045509 N\n0.684874 0.315126 0.401433 N\n0.315126 0.684874 0.901433 N\n0.601719 0.398281 0.298291 N\n0.398281 0.601719 0.798291 N\n0.883002 0.116998 0.335267 Cl\n0.116998 0.883002 0.835267 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"N",
"Cl"
],
"chemical_system": "Cl-N",
"density": 1.3040026149442696,
"density_atomic": 0.04054510430751453,
"volume": 197.31112144450196,
"volume_molar": 14.852941835653068,
"formula_full": "N6 Cl2",
"formula_reduced": "N3Cl",
"formula_anonymous": "AB3",
"energy": -49.1137938,
"energy_per_atom": -6.139224225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.8857938,
"band_gap": 2.3595,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.810000Z",
"spacegroup": 36
},
{
"id": "mp-850973",
"created_at": "2022-09-04T14:41:25.449993Z",
"structure_string": "V6 O10 F2\n1.0\n-4.608836 -0.000389 0.001801\n0.002645 4.583824 -6.108370\n0.000713 -4.599430 -3.065406\nV O F\n6 10 2\ndirect\n0.537932 0.671570 0.153203 V\n0.037754 0.996017 0.013117 V\n0.989847 0.670198 0.666883 V\n0.490194 0.997059 0.498849 V\n0.498494 0.353389 0.833903 V\n0.998116 0.313814 0.334493 V\n0.792274 0.422709 0.632938 O\n0.292503 0.242902 0.534552 O\n0.802479 0.099912 0.290405 O\n0.303017 0.566837 0.875867 O\n0.793282 0.776020 0.969332 O\n0.292169 0.890250 0.196047 O\n0.681684 0.761160 0.462310 O\n0.180562 0.904783 0.704398 O\n0.706692 0.437434 0.136043 O\n0.206115 0.229584 0.031015 O\n0.697675 0.102845 0.808038 F\n0.199212 0.563519 0.358604 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.305449342323444,
"density_atomic": 0.09266630432543681,
"volume": 194.24536384644637,
"volume_molar": 6.498738461448418,
"formula_full": "V6 O10 F2",
"formula_reduced": "V3O5F",
"formula_anonymous": "AB3C5",
"energy": -154.55954516,
"energy_per_atom": -8.586641397777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.56554516,
"band_gap": 0.2170999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.759000Z",
"spacegroup": 4
},
{
"id": "mp-568343",
"created_at": "2022-09-04T14:41:25.463493Z",
"structure_string": "K4 Pr24 Os4 I40\n1.0\n13.860018 0.000000 0.000000\n0.000000 14.334863 0.000000\n0.000000 0.000000 15.828941\nK Pr Os I\n4 24 4 40\ndirect\n0.750000 0.485427 0.441032 K\n0.250000 0.985427 0.058968 K\n0.250000 0.514573 0.558968 K\n0.750000 0.014573 0.941032 K\n0.106446 0.380702 0.058073 Pr\n0.893554 0.880702 0.441927 Pr\n0.250000 0.612588 0.984950 Pr\n0.106446 0.119298 0.558073 Pr\n0.750000 0.387412 0.015050 Pr\n0.392201 0.615698 0.203154 Pr\n0.893554 0.619298 0.941927 Pr\n0.607799 0.384302 0.796846 Pr\n0.892201 0.115698 0.296846 Pr\n0.750000 0.611585 0.723957 Pr\n0.107799 0.884302 0.703154 Pr\n0.750000 0.112588 0.515050 Pr\n0.606446 0.619298 0.941927 Pr\n0.250000 0.111585 0.776043 Pr\n0.392201 0.884302 0.703154 Pr\n0.393554 0.380702 0.058073 Pr\n0.107799 0.615698 0.203154 Pr\n0.393554 0.119298 0.558073 Pr\n0.892201 0.384302 0.796846 Pr\n0.250000 0.388415 0.276043 Pr\n0.750000 0.888415 0.223957 Pr\n0.250000 0.887412 0.484950 Pr\n0.606446 0.880702 0.441927 Pr\n0.607799 0.115698 0.296846 Pr\n0.750000 0.501176 0.871168 Os\n0.250000 0.001176 0.628832 Os\n0.250000 0.498824 0.128832 Os\n0.750000 0.998824 0.371168 Os\n0.417099 0.497100 0.877068 I\n0.910776 0.763784 0.787488 I\n0.076751 0.750786 0.038345 I\n0.250000 0.231999 0.967958 I\n0.423249 0.750786 0.038345 I\n0.250000 0.774853 0.280787 I\n0.082901 0.497100 0.877068 I\n0.750000 0.225147 0.719213 I\n0.750000 0.274853 0.219213 I\n0.250000 0.268001 0.467958 I\n0.910776 0.736216 0.287488 I\n0.410776 0.236216 0.212512 I\n0.914413 0.496957 0.621662 I\n0.417099 0.002900 0.377068 I\n0.582901 0.997100 0.622932 I\n0.082901 0.002900 0.377068 I\n0.585587 0.003043 0.121662 I\n0.089224 0.236216 0.212512 I\n0.576751 0.249214 0.961655 I\n0.750000 0.731999 0.532042 I\n0.914413 0.003043 0.121662 I\n0.414413 0.503043 0.378338 I\n0.410776 0.263784 0.712512 I\n0.917099 0.502900 0.122932 I\n0.414413 0.996957 0.878338 I\n0.585587 0.496957 0.621662 I\n0.750000 0.768001 0.032042 I\n0.589224 0.763784 0.787488 I\n0.589224 0.736216 0.287488 I\n0.076751 0.749214 0.538345 I\n0.923249 0.249214 0.961655 I\n0.423249 0.749214 0.538345 I\n0.917099 0.997100 0.622932 I\n0.085587 0.996957 0.878338 I\n0.089224 0.263784 0.712512 I\n0.250000 0.725147 0.780787 I\n0.923249 0.250786 0.461655 I\n0.085587 0.503043 0.378338 I\n0.582901 0.502900 0.122932 I\n0.576751 0.250786 0.461655 I\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Pr",
"Os",
"I"
],
"chemical_system": "I-K-Os-Pr",
"density": 4.950213605240145,
"density_atomic": 0.022894085221185568,
"volume": 3144.9170955899626,
"volume_molar": 26.304351983573792,
"formula_full": "K4 Pr24 Os4 I40",
"formula_reduced": "KPr6OsI10",
"formula_anonymous": "ABC6D10",
"energy": -329.0933970100001,
"energy_per_atom": -4.57074162513889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.93339701,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.7206747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.872000Z",
"spacegroup": 62
},
{
"id": "mp-644369",
"created_at": "2022-09-04T14:41:25.468444Z",
"structure_string": "Ba2 Bi2 O6\n1.0\n4.331788 0.000000 0.000000\n0.936058 6.214058 0.000000\n2.159822 0.854762 7.215172\nBa Bi O\n2 2 6\ndirect\n0.498888 0.261699 0.338863 Ba\n0.694545 0.678881 0.642548 Ba\n0.416108 0.823143 0.103091 Bi\n0.039574 0.187524 0.857832 Bi\n0.240455 0.427014 0.649325 O\n0.953000 0.071593 0.521766 O\n0.061725 0.577432 0.173468 O\n0.748653 0.677948 0.284077 O\n0.210527 0.896770 0.456375 O\n0.636526 0.397996 0.972656 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 6.7425294688418225,
"density_atomic": 0.05148856819919058,
"volume": 194.21786912608698,
"volume_molar": 11.696073459845541,
"formula_full": "Ba2 Bi2 O6",
"formula_reduced": "BaBiO3",
"formula_anonymous": "ABC3",
"energy": -54.17050556,
"energy_per_atom": -5.417050556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.20450556,
"band_gap": 0.1010999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.251000Z",
"spacegroup": 1
},
{
"id": "mp-531264",
"created_at": "2022-09-04T14:41:25.468684Z",
"structure_string": "Mg3 Fe22 O36\n1.0\n4.472812 0.055373 3.202442\n1.672632 4.153642 3.205787\n0.522920 0.383437 32.979865\nMg Fe O\n3 22 36\ndirect\n0.327937 0.331073 0.885402 Mg\n0.500000 0.500000 0.916667 Mg\n0.672063 0.668927 0.947931 Mg\n0.122080 0.137281 0.029449 Fe\n0.329977 0.331982 0.062269 Fe\n0.137953 0.139186 0.194534 Fe\n0.334510 0.334959 0.226071 Fe\n0.652362 0.649771 0.115260 Fe\n0.142061 0.144437 0.358442 Fe\n0.849366 0.847504 0.146787 Fe\n0.338520 0.339398 0.390319 Fe\n0.656966 0.655025 0.278871 Fe\n0.146578 0.149615 0.522700 Fe\n0.853422 0.850385 0.310634 Fe\n0.343034 0.344975 0.554463 Fe\n0.661480 0.660602 0.443014 Fe\n0.150634 0.152496 0.686546 Fe\n0.857939 0.855563 0.474891 Fe\n0.347638 0.350229 0.718073 Fe\n0.665490 0.665041 0.607262 Fe\n0.157053 0.137135 0.850295 Fe\n0.862047 0.860814 0.638799 Fe\n0.670023 0.668018 0.771065 Fe\n0.877920 0.862719 0.803885 Fe\n0.842947 0.862865 0.983038 Fe\n0.053109 0.722159 0.078094 O\n0.429974 0.053250 0.126759 O\n0.713590 0.435083 0.020598 O\n0.262564 0.554254 0.159363 O\n0.551156 0.934853 0.050590 O\n0.059399 0.725947 0.241941 O\n0.929512 0.257344 0.099593 O\n0.437116 0.057815 0.290575 O\n0.725530 0.429366 0.181566 O\n0.265725 0.560533 0.323611 O\n0.553298 0.931800 0.214518 O\n0.063925 0.730998 0.406280 O\n0.931836 0.264075 0.262790 O\n0.441021 0.062790 0.454846 O\n0.729709 0.434253 0.345491 O\n0.270291 0.565747 0.487842 O\n0.558979 0.937210 0.378487 O\n0.068164 0.735925 0.570544 O\n0.936075 0.269002 0.427053 O\n0.446702 0.068200 0.618815 O\n0.734275 0.439467 0.509723 O\n0.274470 0.570634 0.651767 O\n0.562884 0.942185 0.542759 O\n0.070488 0.742656 0.733740 O\n0.940601 0.274053 0.591392 O\n0.448844 0.065147 0.782744 O\n0.737436 0.445746 0.673970 O\n0.286410 0.564917 0.812736 O\n0.570026 0.946750 0.706574 O\n0.087349 0.737734 0.905763 O\n0.946891 0.277841 0.755240 O\n0.429900 0.083528 0.959587 O\n0.743303 0.449895 0.839869 O\n0.256697 0.550105 0.993464 O\n0.570100 0.916472 0.873746 O\n0.912651 0.262266 0.927570 O\n",
"nsites": 61,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 5.201663045363187,
"density_atomic": 0.10177634435658145,
"volume": 599.3534193592343,
"volume_molar": 5.917033862899374,
"formula_full": "Mg3 Fe22 O36",
"formula_reduced": "Mg3(Fe11O18)2",
"formula_anonymous": "A3B22C36",
"energy": -467.84693916,
"energy_per_atom": -7.669621953442623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.48293916,
"band_gap": 1.0484,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 110.0002291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.648000Z",
"spacegroup": 2
}
]
}