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_gap_direct&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12164",
"results": [
{
"id": "mp-28458",
"created_at": "2022-09-04T14:40:23.173191Z",
"structure_string": "Er2 Se2 I2\n1.0\n4.202814 0.000000 0.000000\n0.000000 5.613280 0.000000\n0.000000 0.000000 9.819798\nEr Se I\n2 2 2\ndirect\n0.500000 0.000000 0.883647 Er\n0.000000 0.500000 0.116353 Er\n0.500000 0.500000 0.920745 Se\n0.000000 0.000000 0.079255 Se\n0.000000 0.000000 0.661441 I\n0.500000 0.500000 0.338559 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Se",
"I"
],
"chemical_system": "Er-I-Se",
"density": 5.348995471922434,
"density_atomic": 0.025899526235365025,
"volume": 231.66446928311686,
"volume_molar": 23.251934051893766,
"formula_full": "Er2 Se2 I2",
"formula_reduced": "ErSeI",
"formula_anonymous": "ABC",
"energy": -30.99028456,
"energy_per_atom": -5.165047426666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.28828456,
"band_gap": 2.309,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.492000Z",
"spacegroup": 59
},
{
"id": "mp-771016",
"created_at": "2022-09-04T14:40:21.533739Z",
"structure_string": "Li8 Fe4 B4 O16\n1.0\n5.206574 0.000000 0.000000\n0.000000 6.445458 0.000000\n0.000000 0.892046 10.678437\nLi Fe B O\n8 4 4 16\ndirect\n0.648743 0.904582 0.790631 Li\n0.851257 0.904582 0.290631 Li\n0.826948 0.783598 0.571953 Li\n0.673052 0.783598 0.071953 Li\n0.326948 0.216402 0.928047 Li\n0.173052 0.216402 0.428047 Li\n0.148743 0.095418 0.709369 Li\n0.351257 0.095418 0.209369 Li\n0.852851 0.494841 0.847300 Fe\n0.352851 0.505159 0.652700 Fe\n0.647149 0.494841 0.347300 Fe\n0.147149 0.505159 0.152700 Fe\n0.183810 0.805302 0.939164 B\n0.316190 0.805302 0.439164 B\n0.683810 0.194698 0.560836 B\n0.816190 0.194698 0.060836 B\n0.303408 0.942259 0.855375 O\n0.196592 0.942259 0.355375 O\n0.920121 0.751044 0.926267 O\n0.579879 0.751044 0.426267 O\n0.185330 0.712251 0.543681 O\n0.659516 0.616482 0.711349 O\n0.314670 0.712251 0.043681 O\n0.840484 0.616482 0.211349 O\n0.159516 0.383518 0.788651 O\n0.685330 0.287749 0.956319 O\n0.340484 0.383518 0.288651 O\n0.814670 0.287749 0.456319 O\n0.420121 0.248956 0.573733 O\n0.079879 0.248956 0.073733 O\n0.803408 0.057741 0.644625 O\n0.696592 0.057741 0.144625 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.678985731720054,
"density_atomic": 0.0892969160595732,
"volume": 358.35504082416065,
"volume_molar": 6.743951555933256,
"formula_full": "Li8 Fe4 B4 O16",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
"energy": -229.07088999,
"energy_per_atom": -7.1584653121875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.05488999,
"band_gap": 2.1638,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9995615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.626000Z",
"spacegroup": 14
},
{
"id": "mp-1207536",
"created_at": "2022-09-04T14:40:21.301861Z",
"structure_string": "Zr2 Cu2 O8 F12\n1.0\n8.834443 0.000000 0.000000\n0.000000 5.466362 0.000000\n0.000000 0.738545 7.270401\nZr Cu O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.886897 0.742296 0.578876 O\n0.113103 0.257704 0.421124 O\n0.386897 0.257704 0.921124 O\n0.613103 0.742296 0.078876 O\n0.166292 0.613875 0.606607 O\n0.833708 0.386125 0.393393 O\n0.666292 0.386125 0.893393 O\n0.333708 0.613875 0.106607 O\n0.329733 0.235342 0.570699 F\n0.670267 0.764658 0.429301 F\n0.829733 0.764658 0.929301 F\n0.170267 0.235342 0.070699 F\n0.147528 0.809562 0.851633 F\n0.852472 0.190438 0.148367 F\n0.647528 0.190438 0.648367 F\n0.352472 0.809562 0.351633 F\n0.464152 0.771477 0.731131 F\n0.535848 0.228523 0.268869 F\n0.964152 0.228523 0.768869 F\n0.035848 0.771477 0.231131 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Zr",
"density": 3.147543180108701,
"density_atomic": 0.06835579126566595,
"volume": 351.1041208889469,
"volume_molar": 8.809993489205393,
"formula_full": "Zr2 Cu2 O8 F12",
"formula_reduced": "ZrCu(O2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -124.86355478,
"energy_per_atom": -5.202648115833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.82355478,
"band_gap": 0.1869999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9935413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.608000Z",
"spacegroup": 14
},
{
"id": "mp-776347",
"created_at": "2022-09-04T14:40:23.743244Z",
"structure_string": "Li8 V4 C8 S2 O32\n1.0\n0.000000 6.658668 7.119488\n6.507718 0.000000 7.119488\n6.507718 6.658668 0.000000\nLi V C S O\n8 4 8 2 32\ndirect\n0.547283 0.952717 0.547283 Li\n0.954140 0.545860 0.545860 Li\n0.297283 0.702717 0.297283 Li\n0.704140 0.295860 0.295860 Li\n0.545860 0.954140 0.954140 Li\n0.952717 0.547283 0.952717 Li\n0.295860 0.704140 0.704140 Li\n0.702717 0.297283 0.702717 Li\n0.125000 0.125000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.279392 0.888401 0.911693 C\n0.888401 0.279392 0.920515 C\n0.329485 0.338307 0.361599 C\n0.911693 0.920515 0.279392 C\n0.338307 0.329485 0.970608 C\n0.920515 0.911693 0.888401 C\n0.361599 0.970608 0.329485 C\n0.970608 0.361599 0.338307 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.905997 0.284709 0.771595 O\n0.273561 0.750438 0.927376 O\n0.750438 0.273561 0.048625 O\n0.767294 0.942870 0.281512 O\n0.307130 0.482706 0.241675 O\n0.284709 0.905997 0.037700 O\n0.478405 0.212300 0.344003 O\n0.037700 0.771595 0.284709 O\n0.201375 0.322624 0.499562 O\n0.927376 0.048625 0.273561 O\n0.694419 0.691991 0.671425 O\n0.558009 0.555581 0.307835 O\n0.281512 0.008325 0.767294 O\n0.241675 0.968488 0.307130 O\n0.942165 0.671425 0.691991 O\n0.671425 0.942165 0.694419 O\n0.578575 0.307835 0.555581 O\n0.307835 0.578575 0.558009 O\n0.008325 0.281512 0.942870 O\n0.968488 0.241675 0.482706 O\n0.691991 0.694419 0.942165 O\n0.555581 0.558009 0.578575 O\n0.322624 0.201375 0.976439 O\n0.048625 0.927376 0.750438 O\n0.212300 0.478405 0.965291 O\n0.771595 0.037700 0.905997 O\n0.965291 0.344003 0.212300 O\n0.942870 0.767294 0.008325 O\n0.482706 0.307130 0.968488 O\n0.499562 0.976439 0.201375 O\n0.976439 0.499562 0.322624 O\n0.344003 0.965291 0.478405 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"V",
"C",
"S",
"O"
],
"chemical_system": "C-Li-O-S-V",
"density": 2.5068747495311956,
"density_atomic": 0.08751830842137727,
"volume": 617.0137537394396,
"volume_molar": 6.881006807175708,
"formula_full": "Li8 V4 C8 S2 O32",
"formula_reduced": "Li4V2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -406.60551039,
"energy_per_atom": -7.529731673888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.82151039,
"band_gap": 0.8724000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9743624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.348000Z",
"spacegroup": 70
},
{
"id": "mp-724325",
"created_at": "2022-09-04T14:40:23.332742Z",
"structure_string": "Fe4 P12 O36\n1.0\n9.450701 0.000000 0.000000\n-3.002208 8.967417 0.000000\n-3.230710 -3.634896 8.345084\nFe P O\n4 12 36\ndirect\n0.694606 0.892919 0.793682 Fe\n0.224128 0.740999 0.272574 Fe\n0.305394 0.107081 0.206318 Fe\n0.775872 0.259001 0.727426 Fe\n0.799711 0.067193 0.169702 P\n0.432355 0.296189 0.591476 P\n0.567645 0.703811 0.408524 P\n0.093097 0.184033 0.921190 P\n0.841090 0.491778 0.098443 P\n0.158910 0.508222 0.901557 P\n0.666305 0.431923 0.306346 P\n0.906903 0.815967 0.078810 P\n0.200289 0.932807 0.830298 P\n0.333695 0.568077 0.693654 P\n0.608804 0.002351 0.351010 P\n0.391196 0.997649 0.648990 P\n0.139823 0.172010 0.082116 O\n0.813174 0.481830 0.454314 O\n0.365928 0.983581 0.798284 O\n0.860177 0.827990 0.917884 O\n0.425006 0.965461 0.309541 O\n0.724236 0.037635 0.993487 O\n0.674739 0.762815 0.585845 O\n0.838680 0.909944 0.179536 O\n0.186826 0.518170 0.545686 O\n0.984668 0.426999 0.765339 O\n0.275764 0.962365 0.006513 O\n0.382714 0.653267 0.352757 O\n0.736387 0.142605 0.506329 O\n0.574994 0.034539 0.690459 O\n0.094127 0.873697 0.181644 O\n0.634072 0.016419 0.201716 O\n0.509966 0.272736 0.238765 O\n0.015332 0.573001 0.234661 O\n0.325261 0.237185 0.414155 O\n0.806294 0.360932 0.949057 O\n0.802195 0.632975 0.050079 O\n0.617286 0.346733 0.647243 O\n0.161320 0.090056 0.820464 O\n0.363676 0.155411 0.649544 O\n0.193706 0.639068 0.050943 O\n0.937407 0.221396 0.292576 O\n0.299814 0.579631 0.852157 O\n0.062593 0.778604 0.707424 O\n0.593039 0.568317 0.302443 O\n0.490034 0.727264 0.761235 O\n0.700186 0.420369 0.147843 O\n0.197805 0.367025 0.949921 O\n0.905873 0.126303 0.818356 O\n0.263613 0.857395 0.493671 O\n0.406961 0.431683 0.697557 O\n0.636324 0.844589 0.350456 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.7495399875466595,
"density_atomic": 0.07352605117737548,
"volume": 707.2323233374022,
"volume_molar": 8.190485771460903,
"formula_full": "Fe4 P12 O36",
"formula_reduced": "Fe(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -402.4984990100001,
"energy_per_atom": -7.740355750192309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.74249901,
"band_gap": 0.5290000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9991374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.644000Z",
"spacegroup": 2
},
{
"id": "mp-1214247",
"created_at": "2022-09-04T14:40:20.214859Z",
"structure_string": "Ca12 In8 Ge12 O48\n1.0\n-6.377998 6.377998 6.377998\n6.377998 -6.377998 6.377998\n6.377998 6.377998 -6.377998\nCa In Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.479582 0.375872 0.287522 O\n0.520418 0.624128 0.712478 O\n0.588350 0.192060 0.212478 O\n0.911650 0.124128 0.603710 O\n0.287522 0.479582 0.375872 O\n0.307940 0.911650 0.287522 O\n0.411650 0.807940 0.787522 O\n0.088350 0.875872 0.396290 O\n0.712478 0.520418 0.624128 O\n0.692060 0.088350 0.712478 O\n0.020418 0.307940 0.896290 O\n0.212478 0.588350 0.192060 O\n0.124128 0.020418 0.212478 O\n0.979582 0.692060 0.103710 O\n0.787522 0.411650 0.807940 O\n0.875872 0.979582 0.787522 O\n0.603710 0.911650 0.124128 O\n0.192060 0.479582 0.603710 O\n0.396290 0.088350 0.875872 O\n0.807940 0.520418 0.396290 O\n0.896290 0.020418 0.307940 O\n0.375872 0.588350 0.896290 O\n0.103710 0.979582 0.692060 O\n0.624128 0.411650 0.103710 O\n0.375872 0.287522 0.479582 O\n0.588350 0.896290 0.375872 O\n0.624128 0.712478 0.520418 O\n0.411650 0.103710 0.624128 O\n0.124128 0.603710 0.911650 O\n0.020418 0.212478 0.124128 O\n0.875872 0.396290 0.088350 O\n0.979582 0.787522 0.875872 O\n0.307940 0.896290 0.020418 O\n0.911650 0.287522 0.307940 O\n0.692060 0.103710 0.979582 O\n0.088350 0.712478 0.692060 O\n0.192060 0.212478 0.588350 O\n0.479582 0.603710 0.192060 O\n0.807940 0.787522 0.411650 O\n0.520418 0.396290 0.807940 O\n0.287522 0.307940 0.911650 O\n0.712478 0.692060 0.088350 O\n0.212478 0.124128 0.020418 O\n0.787522 0.875872 0.979582 O\n0.896290 0.375872 0.588350 O\n0.103710 0.624128 0.411650 O\n0.603710 0.192060 0.479582 O\n0.396290 0.807940 0.520418 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"In",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-In-O",
"density": 4.862788926443302,
"density_atomic": 0.07708623941297675,
"volume": 1037.79871231509,
"volume_molar": 7.812212407635272,
"formula_full": "Ca12 In8 Ge12 O48",
"formula_reduced": "Ca3In2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -545.1182907,
"energy_per_atom": -6.81397863375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.1422907,
"band_gap": 2.6718,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0402627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.364000Z",
"spacegroup": 230
},
{
"id": "mp-1028459",
"created_at": "2022-09-04T14:40:20.923875Z",
"structure_string": "Te4 W4 Se4\n1.0\n1.718750 -2.976962 0.000000\n1.718750 2.976962 0.000000\n0.000000 0.000000 39.211083\nTe W Se\n4 4 4\ndirect\n0.333333 0.666667 0.953634 Te\n0.666667 0.333333 0.046366 Te\n0.666667 0.333333 0.141552 Te\n0.333333 0.666667 0.858448 Te\n0.333333 0.666667 0.718193 W\n0.333333 0.666667 0.093958 W\n0.666667 0.333333 0.906042 W\n0.666667 0.333333 0.281807 W\n0.333333 0.666667 0.323704 Se\n0.666667 0.333333 0.676296 Se\n0.666667 0.333333 0.760095 Se\n0.333333 0.666667 0.239905 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"W",
"Se"
],
"chemical_system": "Se-Te-W",
"density": 6.462403370498389,
"density_atomic": 0.029905867898428886,
"volume": 401.25904524009565,
"volume_molar": 20.136987097158862,
"formula_full": "Te4 W4 Se4",
"formula_reduced": "TeWSe",
"formula_anonymous": "ABC",
"energy": -85.42432135,
"energy_per_atom": -7.118693445833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.84832135,
"band_gap": 1.3751999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.727000Z",
"spacegroup": 164
},
{
"id": "mp-1007768",
"created_at": "2022-09-04T14:40:21.549224Z",
"structure_string": "Zn6 H6 C6 O24\n1.0\n5.417986 -9.384227 0.000000\n5.417986 9.384227 0.000000\n0.000000 0.000000 6.397907\nZn H C O\n6 6 6 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.185851 0.631934 0.750000 H\n0.446083 0.814149 0.750000 H\n0.368066 0.553917 0.750000 H\n0.631934 0.446083 0.250000 H\n0.553917 0.185851 0.250000 H\n0.814149 0.368066 0.250000 H\n0.203614 0.769468 0.250000 C\n0.230532 0.434146 0.250000 C\n0.565854 0.796386 0.250000 C\n0.434146 0.203614 0.750000 C\n0.769468 0.565854 0.750000 C\n0.796386 0.230532 0.750000 C\n0.145907 0.712885 0.425493 O\n0.145907 0.712885 0.074507 O\n0.323080 0.887256 0.250000 O\n0.118286 0.528962 0.750000 O\n0.112744 0.435824 0.250000 O\n0.410676 0.881714 0.750000 O\n0.287115 0.433022 0.425493 O\n0.287115 0.433022 0.074507 O\n0.566978 0.854093 0.074507 O\n0.566978 0.854093 0.425493 O\n0.471038 0.589324 0.750000 O\n0.564176 0.676920 0.250000 O\n0.435824 0.323080 0.750000 O\n0.528962 0.410676 0.250000 O\n0.433022 0.145907 0.574507 O\n0.433022 0.145907 0.925493 O\n0.712885 0.566978 0.925493 O\n0.712885 0.566978 0.574507 O\n0.589324 0.118286 0.250000 O\n0.887256 0.564176 0.750000 O\n0.881714 0.471038 0.250000 O\n0.676920 0.112744 0.750000 O\n0.854093 0.287115 0.925493 O\n0.854093 0.287115 0.574507 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.1811373069959985,
"density_atomic": 0.06455724504244835,
"volume": 650.58538313374,
"volume_molar": 9.328373222928363,
"formula_full": "Zn6 H6 C6 O24",
"formula_reduced": "ZnHCO4",
"formula_anonymous": "ABCD4",
"energy": -263.80366851,
"energy_per_atom": -6.281039726428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.31566851,
"band_gap": 0.0005999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.998865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.373000Z",
"spacegroup": 176
},
{
"id": "mp-1518560",
"created_at": "2022-09-04T14:40:21.553942Z",
"structure_string": "Sr1 Eu1 Zr1 Ge1 O6\n1.0\n-0.000000 -4.010216 -4.010216\n4.010216 0.000000 -4.010216\n4.010216 -4.010216 -0.000000\nSr Eu Zr Ge O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Ge\n0.761200 0.238800 0.238800 O\n0.238800 0.761200 0.761200 O\n0.761200 0.238800 0.761200 O\n0.238800 0.761200 0.238800 O\n0.761200 0.761200 0.238800 O\n0.238800 0.238800 0.761200 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Zr",
"Ge",
"O"
],
"chemical_system": "Eu-Ge-O-Sr-Zr",
"density": 6.429881269389215,
"density_atomic": 0.07752945090130293,
"volume": 128.9832429321635,
"volume_molar": 7.767552446187638,
"formula_full": "Sr1 Eu1 Zr1 Ge1 O6",
"formula_reduced": "SrEuZrGeO6",
"formula_anonymous": "ABCDE6",
"energy": -86.1592714,
"energy_per_atom": -8.61592714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.0372714,
"band_gap": 0.7382999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.140000Z",
"spacegroup": 216
},
{
"id": "mp-758705",
"created_at": "2022-09-04T14:40:19.607945Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.240520 0.031478 -0.002746\n-0.093209 9.154807 -0.089246\n-2.503074 4.390736 -10.134460\nLi Fe B O\n4 8 8 24\ndirect\n0.967800 0.961435 0.406610 Li\n0.709182 0.731282 0.905642 Li\n0.517637 0.495236 0.654171 Li\n0.236830 0.249294 0.155089 Li\n0.983599 0.641068 0.375947 Fe\n0.739101 0.072879 0.882446 Fe\n0.507126 0.851408 0.631990 Fe\n0.767942 0.436332 0.127850 Fe\n0.224635 0.559896 0.877674 Fe\n0.476544 0.153354 0.384691 Fe\n0.035360 0.336714 0.630313 Fe\n0.248635 0.931416 0.128234 Fe\n0.978749 0.305623 0.375507 B\n0.735624 0.399606 0.873693 B\n0.537672 0.185773 0.634059 B\n0.757818 0.112799 0.128806 B\n0.470195 0.816335 0.380877 B\n0.235962 0.897059 0.876411 B\n0.009688 0.681870 0.625700 B\n0.269521 0.596436 0.126774 B\n0.972757 0.902417 0.880210 O\n0.887367 0.285707 0.847194 O\n0.838766 0.496080 0.927397 O\n0.869604 0.814960 0.619331 O\n0.914263 0.566291 0.596013 O\n0.754571 0.149133 0.687782 O\n0.745184 0.326768 0.329658 O\n0.494625 0.422237 0.849096 O\n0.385459 0.791446 0.828549 O\n0.565575 0.934683 0.424234 O\n0.611626 0.693812 0.385014 O\n0.369105 0.985193 0.920901 O\n0.640102 0.028588 0.075908 O\n0.408417 0.315650 0.626136 O\n0.455739 0.082187 0.579594 O\n0.596856 0.220359 0.171789 O\n0.540014 0.599201 0.106645 O\n0.252720 0.670897 0.663053 O\n0.232128 0.844780 0.344373 O\n0.059570 0.403810 0.423617 O\n0.124484 0.180410 0.362327 O\n0.149406 0.485106 0.091914 O\n0.128667 0.697634 0.170781 O\n0.007705 0.101169 0.144487 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.241675699326321,
"density_atomic": 0.09089551170499041,
"volume": 484.0723064831405,
"volume_molar": 6.62534447195303,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -346.59946202,
"energy_per_atom": -7.877260500454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.06346202,
"band_gap": 0.7990999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0002336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.159000Z",
"spacegroup": 1
},
{
"id": "mp-33363",
"created_at": "2022-09-04T14:40:20.223871Z",
"structure_string": "Li2 Y2 S4\n1.0\n-2.724731 2.724731 5.568232\n2.724731 -2.724731 5.568232\n2.724731 2.724731 -5.568232\nLi Y S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.754434 0.754434 0.000000 S\n0.504434 0.004434 0.500000 S\n0.245566 0.245566 0.000000 S\n0.995566 0.495566 0.500000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Y",
"S"
],
"chemical_system": "Li-S-Y",
"density": 3.213006879093898,
"density_atomic": 0.048379949212497726,
"volume": 165.35775936559693,
"volume_molar": 12.447596283222914,
"formula_full": "Li2 Y2 S4",
"formula_reduced": "LiYS2",
"formula_anonymous": "ABC2",
"energy": -50.02450067,
"energy_per_atom": -6.25306258375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.01250067,
"band_gap": 1.9597,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.763000Z",
"spacegroup": 141
},
{
"id": "mp-1098346",
"created_at": "2022-09-04T14:40:19.634209Z",
"structure_string": "Mg30 Sn1 C1 O32\n1.0\n8.588566 0.000000 0.000000\n0.000000 8.588566 0.000000\n0.000000 0.000000 8.587334\nMg Sn C O\n30 1 1 32\ndirect\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\n0.256401 0.256401 0.000000 Mg\n0.743599 0.256401 0.000000 Mg\n0.256401 0.743599 0.000000 Mg\n0.743599 0.743599 0.000000 Mg\n0.250840 0.250840 0.500000 Mg\n0.749160 0.250840 0.500000 Mg\n0.250840 0.749160 0.500000 Mg\n0.749160 0.749160 0.500000 Mg\n0.254800 0.000000 0.254051 Mg\n0.745200 0.000000 0.254051 Mg\n0.252081 0.500000 0.248645 Mg\n0.747919 0.500000 0.248645 Mg\n0.254800 0.000000 0.745949 Mg\n0.745200 0.000000 0.745949 Mg\n0.252081 0.500000 0.751355 Mg\n0.747919 0.500000 0.751355 Mg\n0.000000 0.254800 0.254051 Mg\n0.500000 0.252081 0.248645 Mg\n0.000000 0.745200 0.254051 Mg\n0.500000 0.747919 0.248645 Mg\n0.000000 0.254800 0.745949 Mg\n0.500000 0.252081 0.751355 Mg\n0.000000 0.745200 0.745949 Mg\n0.500000 0.747919 0.751355 Mg\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.269977 O\n0.500000 0.000000 0.253422 O\n0.000000 0.500000 0.253422 O\n0.500000 0.500000 0.252060 O\n0.000000 0.000000 0.730023 O\n0.500000 0.000000 0.746578 O\n0.000000 0.500000 0.746578 O\n0.500000 0.500000 0.747940 O\n0.250275 0.250275 0.248992 O\n0.749725 0.250275 0.248992 O\n0.250275 0.749725 0.248992 O\n0.749725 0.749725 0.248992 O\n0.250275 0.250275 0.751008 O\n0.749725 0.250275 0.751008 O\n0.250275 0.749725 0.751008 O\n0.749725 0.749725 0.751008 O\n0.270086 0.000000 0.000000 O\n0.729914 0.000000 0.000000 O\n0.250028 0.500000 0.000000 O\n0.749972 0.500000 0.000000 O\n0.253409 0.000000 0.500000 O\n0.746591 0.000000 0.500000 O\n0.251589 0.500000 0.500000 O\n0.748411 0.500000 0.500000 O\n0.000000 0.270086 0.000000 O\n0.500000 0.250028 0.000000 O\n0.000000 0.729914 0.000000 O\n0.500000 0.749972 0.000000 O\n0.000000 0.253409 0.500000 O\n0.500000 0.251589 0.500000 O\n0.000000 0.746591 0.500000 O\n0.500000 0.748411 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"C",
"O"
],
"chemical_system": "C-Mg-O-Sn",
"density": 3.596305111158483,
"density_atomic": 0.10103696781892531,
"volume": 633.4315189931117,
"volume_molar": 5.960334014370519,
"formula_full": "Mg30 Sn1 C1 O32",
"formula_reduced": "Mg30SnCO32",
"formula_anonymous": "ABC30D32",
"energy": -398.47231243,
"energy_per_atom": -6.22612988171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.48831243,
"band_gap": 0.8338999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.344000Z",
"spacegroup": 123
}
]
}