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=-energy_above_hull&page=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=63",
"results": [
{
"id": "mp-18309",
"created_at": "2022-09-04T14:43:56.356733Z",
"structure_string": "Ba8 Cd4 S12\n1.0\n4.395633 0.000000 0.000000\n0.000000 9.068038 0.000000\n0.000000 0.000000 17.505002\nBa Cd S\n8 4 12\ndirect\n0.250000 0.765261 0.958134 Ba\n0.750000 0.734739 0.458134 Ba\n0.250000 0.265261 0.541866 Ba\n0.750000 0.234739 0.041866 Ba\n0.250000 0.419423 0.284067 Ba\n0.750000 0.580577 0.715933 Ba\n0.250000 0.919423 0.215933 Ba\n0.750000 0.080577 0.784067 Ba\n0.750000 0.121102 0.368829 Cd\n0.750000 0.621102 0.131171 Cd\n0.250000 0.878898 0.631171 Cd\n0.250000 0.378898 0.868829 Cd\n0.250000 0.983580 0.403506 S\n0.750000 0.016420 0.596494 S\n0.250000 0.483580 0.096494 S\n0.750000 0.516420 0.903506 S\n0.250000 0.121663 0.927729 S\n0.750000 0.878337 0.072271 S\n0.250000 0.621663 0.572271 S\n0.750000 0.181223 0.225096 S\n0.250000 0.318777 0.725096 S\n0.750000 0.681223 0.274904 S\n0.250000 0.818777 0.774904 S\n0.750000 0.378337 0.427729 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"S"
],
"chemical_system": "Ba-Cd-S",
"density": 4.600372694969873,
"density_atomic": 0.03439650531036261,
"volume": 697.7453024208694,
"volume_molar": 17.508001774196853,
"formula_full": "Ba8 Cd4 S12",
"formula_reduced": "Ba2CdS3",
"formula_anonymous": "AB2C3",
"energy": -113.2310194,
"energy_per_atom": -4.717959141666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.1950194,
"band_gap": 2.0892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.903000Z",
"spacegroup": 62
},
{
"id": "mp-1104411",
"created_at": "2022-09-04T14:43:56.368240Z",
"structure_string": "Hg3 Bi2 S2 Cl8\n1.0\n3.787883 6.644864 0.000000\n-3.787883 6.644864 0.000000\n0.000000 4.246926 8.525701\nHg Bi S Cl\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 Hg\n0.126745 0.126745 0.573944 Bi\n0.873255 0.873255 0.426056 Bi\n0.624782 0.624782 0.124804 S\n0.375218 0.375218 0.875196 S\n0.239510 0.760490 0.500000 Cl\n0.760490 0.239510 0.500000 Cl\n0.927462 0.459427 0.710354 Cl\n0.459427 0.927462 0.710354 Cl\n0.072538 0.540573 0.289646 Cl\n0.540573 0.072538 0.289646 Cl\n0.951070 0.951070 0.850016 Cl\n0.048930 0.048930 0.149984 Cl\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cl-Hg-S",
"density": 5.290891542721745,
"density_atomic": 0.034950107263175684,
"volume": 429.1832321729204,
"volume_molar": 17.230678906513916,
"formula_full": "Hg3 Bi2 S2 Cl8",
"formula_reduced": "Hg3Bi2(SCl4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -48.27165945,
"energy_per_atom": -3.21811063,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.35365945,
"band_gap": 2.7814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.743000Z",
"spacegroup": 12
},
{
"id": "mp-17228",
"created_at": "2022-09-04T14:43:56.369621Z",
"structure_string": "K4 Ni6 S8\n1.0\n0.000000 5.051327 13.135262\n2.878858 0.000000 13.135262\n2.878858 5.051327 0.000000\nK Ni S\n4 6 8\ndirect\n0.078170 0.078170 0.921830 K\n0.921830 0.921830 0.078170 K\n0.171830 0.171830 0.328170 K\n0.328170 0.328170 0.171830 K\n0.999271 0.999271 0.500729 Ni\n0.500729 0.500729 0.999271 Ni\n0.250729 0.250729 0.749271 Ni\n0.749271 0.749271 0.250729 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.384513 0.725455 0.283322 S\n0.606710 0.283322 0.725455 S\n0.283322 0.606710 0.384513 S\n0.725455 0.384513 0.606710 S\n0.865487 0.524545 0.966678 S\n0.643290 0.966678 0.524545 S\n0.524545 0.865487 0.643290 S\n0.966678 0.643290 0.865487 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Ni",
"S"
],
"chemical_system": "K-Ni-S",
"density": 3.3255068811008663,
"density_atomic": 0.04711704465801176,
"volume": 382.02735614359653,
"volume_molar": 12.781236182596606,
"formula_full": "K4 Ni6 S8",
"formula_reduced": "K2Ni3S4",
"formula_anonymous": "A2B3C4",
"energy": -89.30964685999999,
"energy_per_atom": -4.961647047777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.28564686,
"band_gap": 0.7685999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.054000Z",
"spacegroup": 70
},
{
"id": "mp-1195416",
"created_at": "2022-09-04T14:43:56.377869Z",
"structure_string": "Cs8 U4 C8 S8 N16 O32\n1.0\n10.381674 0.000000 0.000000\n0.000000 10.903301 0.000000\n0.000000 0.000000 14.736194\nCs U C S N O\n8 4 8 8 16 32\ndirect\n0.518563 0.750000 0.462803 Cs\n0.981437 0.750000 0.962803 Cs\n0.481437 0.250000 0.537197 Cs\n0.018563 0.250000 0.037197 Cs\n0.033729 0.750000 0.314064 Cs\n0.466271 0.750000 0.814064 Cs\n0.966271 0.250000 0.685936 Cs\n0.533729 0.250000 0.185936 Cs\n0.605345 0.750000 0.120424 U\n0.894655 0.750000 0.620424 U\n0.394655 0.250000 0.879576 U\n0.105345 0.250000 0.379576 U\n0.315549 0.585170 0.099735 C\n0.184451 0.914830 0.599735 C\n0.684451 0.085170 0.900265 C\n0.815549 0.414830 0.400265 C\n0.684451 0.414830 0.900265 C\n0.815549 0.085170 0.400265 C\n0.315549 0.914830 0.099735 C\n0.184451 0.585170 0.599735 C\n0.170203 0.536408 0.113786 S\n0.329797 0.963592 0.613786 S\n0.829797 0.036408 0.886214 S\n0.670203 0.463592 0.386214 S\n0.829797 0.463592 0.886214 S\n0.670203 0.036408 0.386214 S\n0.170203 0.963592 0.113786 S\n0.329797 0.536408 0.613786 S\n0.422473 0.623170 0.090943 N\n0.077527 0.876830 0.590943 N\n0.577527 0.123170 0.909057 N\n0.922473 0.376830 0.409057 N\n0.577527 0.376830 0.909057 N\n0.922473 0.123170 0.409057 N\n0.422473 0.876830 0.090943 N\n0.077527 0.623170 0.590943 N\n0.770988 0.523043 0.145854 N\n0.729012 0.976957 0.645854 N\n0.229012 0.023043 0.854146 N\n0.270988 0.476957 0.354146 N\n0.229012 0.476957 0.854146 N\n0.270988 0.023043 0.354146 N\n0.770988 0.976957 0.145854 N\n0.729012 0.523043 0.645854 N\n0.648148 0.750000 0.000647 O\n0.851852 0.750000 0.500647 O\n0.351852 0.250000 0.999353 O\n0.148148 0.250000 0.499353 O\n0.574825 0.750000 0.241068 O\n0.925175 0.750000 0.741068 O\n0.425175 0.250000 0.758932 O\n0.074825 0.250000 0.258932 O\n0.649990 0.518525 0.129166 O\n0.850010 0.981475 0.629166 O\n0.350010 0.018525 0.870834 O\n0.149990 0.481475 0.370834 O\n0.350010 0.481475 0.870834 O\n0.149990 0.018525 0.370834 O\n0.649990 0.981475 0.129166 O\n0.850010 0.518525 0.629166 O\n0.819091 0.631966 0.151357 O\n0.680909 0.868034 0.651357 O\n0.180909 0.131966 0.848643 O\n0.319091 0.368034 0.348643 O\n0.180909 0.368034 0.848643 O\n0.319091 0.131966 0.348643 O\n0.819091 0.868034 0.151357 O\n0.680909 0.631966 0.651357 O\n0.836864 0.429883 0.156040 O\n0.663136 0.070117 0.656040 O\n0.163136 0.929883 0.843960 O\n0.336864 0.570117 0.343960 O\n0.163136 0.570117 0.843960 O\n0.336864 0.929883 0.343960 O\n0.836864 0.070117 0.156040 O\n0.663136 0.429883 0.656040 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Cs",
"U",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cs-N-O-S-U",
"density": 3.090064082968936,
"density_atomic": 0.04556200980482726,
"volume": 1668.0563549667613,
"volume_molar": 13.217460743713632,
"formula_full": "Cs8 U4 C8 S8 N16 O32",
"formula_reduced": "Cs2UC2S2(NO2)4",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -552.80025816,
"energy_per_atom": -7.273687607368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.79225816,
"band_gap": 1.4194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.632000Z",
"spacegroup": 62
},
{
"id": "mp-672966",
"created_at": "2022-09-04T14:43:56.395097Z",
"structure_string": "Li1 Cu1 P4 O12\n1.0\n4.997842 0.000000 0.000000\n-2.202592 6.649634 0.000000\n-1.184612 -3.047753 6.895055\nLi Cu P O\n1 1 4 12\ndirect\n0.273043 0.251700 0.448167 Li\n0.996399 0.997627 0.997139 Cu\n0.359543 0.800989 0.208418 P\n0.155384 0.594453 0.788040 P\n0.839195 0.403909 0.212776 P\n0.640412 0.197575 0.792183 P\n0.907737 0.377015 0.773987 O\n0.736014 0.014010 0.805655 O\n0.364720 0.128080 0.640462 O\n0.093779 0.622913 0.232962 O\n0.387994 0.671420 0.996889 O\n0.643911 0.890867 0.357207 O\n0.032360 0.771713 0.802106 O\n0.609918 0.327802 0.003706 O\n0.249852 0.981113 0.192960 O\n0.974087 0.229206 0.196915 O\n0.690391 0.441902 0.365808 O\n0.291594 0.534851 0.630378 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.7998833981171645,
"density_atomic": 0.07855150419515934,
"volume": 229.149017379469,
"volume_molar": 7.666486875971381,
"formula_full": "Li1 Cu1 P4 O12",
"formula_reduced": "LiCu(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -128.55700059,
"energy_per_atom": -7.142055588333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.31300059,
"band_gap": 0.4719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.566000Z",
"spacegroup": 1
},
{
"id": "mp-8837",
"created_at": "2022-09-04T14:43:56.402299Z",
"structure_string": "Ba3 Er2 Cu2 Pt1 O10\n1.0\n2.928991 6.269603 0.000000\n-2.928991 6.269603 0.000000\n0.000000 2.036957 7.217196\nBa Er Cu Pt O\n3 2 2 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.154037 0.154037 0.454937 Ba\n0.845963 0.845963 0.545063 Ba\n0.310761 0.310761 0.874409 Er\n0.689239 0.689239 0.125591 Er\n0.411099 0.411099 0.197281 Cu\n0.588901 0.588901 0.802719 Cu\n0.500000 0.500000 0.500000 Pt\n0.331575 0.331575 0.555527 O\n0.668425 0.668425 0.444473 O\n0.912327 0.455691 0.877069 O\n0.544309 0.087673 0.122931 O\n0.087673 0.544309 0.122931 O\n0.455691 0.912327 0.877069 O\n0.737642 0.298431 0.280376 O\n0.701569 0.262358 0.719624 O\n0.298431 0.737642 0.280376 O\n0.262358 0.701569 0.719624 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Er",
"Cu",
"Pt",
"O"
],
"chemical_system": "Ba-Cu-Er-O-Pt",
"density": 7.697105233312359,
"density_atomic": 0.06790721676546323,
"volume": 265.06755625352883,
"volume_molar": 8.868189637044273,
"formula_full": "Ba3 Er2 Cu2 Pt1 O10",
"formula_reduced": "Ba3Er2Cu2PtO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -124.00128851000002,
"energy_per_atom": -6.888960472777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.13128851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.527000Z",
"spacegroup": 12
},
{
"id": "mp-861606",
"created_at": "2022-09-04T14:43:56.410377Z",
"structure_string": "K2 La2 Si2 Se8\n1.0\n7.070461 0.000000 0.000000\n0.000000 6.892230 0.000000\n0.000000 2.826420 8.738180\nK La Si Se\n2 2 2 8\ndirect\n0.987292 0.734540 0.064024 K\n0.487292 0.265460 0.935976 K\n0.500429 0.231346 0.448118 La\n0.000429 0.768654 0.551882 La\n0.469581 0.786903 0.316550 Si\n0.969581 0.213097 0.683450 Si\n0.468561 0.592043 0.158221 Se\n0.230952 0.023957 0.267232 Se\n0.736829 0.985372 0.281004 Se\n0.928356 0.405136 0.432356 Se\n0.428356 0.594864 0.567644 Se\n0.236829 0.014628 0.718996 Se\n0.730952 0.976043 0.732768 Se\n0.968561 0.407957 0.841779 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"La",
"Si",
"Se"
],
"chemical_system": "K-La-Se-Si",
"density": 4.070635976134484,
"density_atomic": 0.03287755827074299,
"volume": 425.8223766105614,
"volume_molar": 18.316873505046658,
"formula_full": "K2 La2 Si2 Se8",
"formula_reduced": "KLaSiSe4",
"formula_anonymous": "ABCD4",
"energy": -72.85356426,
"energy_per_atom": -5.203826018571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.07756426,
"band_gap": 2.2080999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.64e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.579000Z",
"spacegroup": 4
},
{
"id": "mp-556753",
"created_at": "2022-09-04T14:43:56.456468Z",
"structure_string": "V2 Cu5 H4 O12\n1.0\n5.519899 -0.094568 0.052932\n0.142851 6.289043 0.407751\n-0.136166 -0.013734 6.944778\nV Cu H O\n2 5 4 12\ndirect\n0.442675 0.191253 0.686157 V\n0.557325 0.808747 0.313843 V\n0.996441 0.846793 0.661772 Cu\n0.000000 0.500000 0.000000 Cu\n0.003559 0.153207 0.338228 Cu\n0.496616 0.683066 0.821750 Cu\n0.503384 0.316934 0.178250 Cu\n0.209274 0.878516 0.009263 H\n0.798689 0.473751 0.655196 H\n0.790726 0.121484 0.990737 H\n0.201311 0.526249 0.344804 H\n0.388258 0.386998 0.850942 O\n0.606472 0.978918 0.804377 O\n0.849381 0.883461 0.405227 O\n0.375313 0.704758 0.490996 O\n0.624687 0.295242 0.509004 O\n0.611742 0.613002 0.149058 O\n0.393528 0.021082 0.195623 O\n0.168454 0.417453 0.249302 O\n0.834222 0.228512 0.084801 O\n0.150619 0.116539 0.594773 O\n0.831546 0.582547 0.750698 O\n0.165778 0.771488 0.915199 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"V",
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O-V",
"density": 4.23725541369128,
"density_atomic": 0.09533190544144203,
"volume": 241.26235485902288,
"volume_molar": 6.317025482826548,
"formula_full": "V2 Cu5 H4 O12",
"formula_reduced": "V2Cu5(HO3)4",
"formula_anonymous": "A2B4C5D12",
"energy": -143.92332509,
"energy_per_atom": -6.25753587347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.27932509,
"band_gap": 0.1958000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0012453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.200000Z",
"spacegroup": 2
},
{
"id": "mp-562057",
"created_at": "2022-09-04T14:43:56.387378Z",
"structure_string": "Cs8 Ca8 Be12 F48\n1.0\n10.817646 0.000000 0.000000\n0.000000 10.817646 0.000000\n0.000000 0.000000 10.817646\nCs Ca Be F\n8 8 12 48\ndirect\n0.935324 0.564676 0.435324 Cs\n0.435324 0.935324 0.564676 Cs\n0.564676 0.435324 0.935324 Cs\n0.203059 0.703059 0.796941 Cs\n0.796941 0.203059 0.703059 Cs\n0.296941 0.296941 0.296941 Cs\n0.703059 0.796941 0.203059 Cs\n0.064676 0.064676 0.064676 Cs\n0.917653 0.417653 0.082347 Ca\n0.582347 0.582347 0.582347 Ca\n0.082347 0.917653 0.417653 Ca\n0.344725 0.655275 0.155275 Ca\n0.655275 0.155275 0.344725 Ca\n0.155275 0.344725 0.655275 Ca\n0.844725 0.844725 0.844725 Ca\n0.417653 0.082347 0.917653 Ca\n0.735906 0.125238 0.031799 Be\n0.468201 0.264094 0.625238 Be\n0.531799 0.764094 0.874762 Be\n0.235906 0.374762 0.968201 Be\n0.968201 0.235906 0.374762 Be\n0.031799 0.735906 0.125238 Be\n0.874762 0.531799 0.764094 Be\n0.264094 0.625238 0.468201 Be\n0.374762 0.968201 0.235906 Be\n0.764094 0.874762 0.531799 Be\n0.625238 0.468201 0.264094 Be\n0.125238 0.031799 0.735906 Be\n0.486470 0.187207 0.747338 F\n0.830574 0.244654 0.418792 F\n0.187207 0.747338 0.486470 F\n0.581208 0.330574 0.255346 F\n0.986470 0.312793 0.252662 F\n0.705678 0.975987 0.445109 F\n0.755346 0.918792 0.669426 F\n0.554891 0.205678 0.524013 F\n0.995105 0.599022 0.150285 F\n0.205678 0.524013 0.554891 F\n0.244654 0.418792 0.830574 F\n0.918792 0.669426 0.755346 F\n0.975987 0.445109 0.705678 F\n0.312793 0.252662 0.986470 F\n0.349715 0.004895 0.099022 F\n0.294322 0.475987 0.054891 F\n0.475987 0.054891 0.294322 F\n0.004895 0.099022 0.349715 F\n0.252662 0.986470 0.312793 F\n0.747338 0.486470 0.187207 F\n0.013530 0.812793 0.247338 F\n0.495105 0.900978 0.849715 F\n0.669426 0.755346 0.918792 F\n0.099022 0.349715 0.004895 F\n0.400978 0.650285 0.504895 F\n0.255346 0.581208 0.330574 F\n0.081208 0.169426 0.744654 F\n0.054891 0.294322 0.475987 F\n0.849715 0.495105 0.900978 F\n0.794322 0.024013 0.945109 F\n0.445109 0.705678 0.975987 F\n0.599022 0.150285 0.995105 F\n0.524013 0.554891 0.205678 F\n0.504895 0.400978 0.650285 F\n0.150285 0.995105 0.599022 F\n0.687207 0.752662 0.513530 F\n0.330574 0.255346 0.581208 F\n0.024013 0.945109 0.794322 F\n0.900978 0.849715 0.495105 F\n0.812793 0.247338 0.013530 F\n0.744654 0.081208 0.169426 F\n0.418792 0.830574 0.244654 F\n0.752662 0.513530 0.687207 F\n0.247338 0.013530 0.812793 F\n0.169426 0.744654 0.081208 F\n0.945109 0.794322 0.024013 F\n0.650285 0.504895 0.400978 F\n0.513530 0.687207 0.752662 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cs",
"Ca",
"Be",
"F"
],
"chemical_system": "Be-Ca-Cs-F",
"density": 3.1533625891470582,
"density_atomic": 0.06003649037305385,
"volume": 1265.896782569273,
"volume_molar": 10.030800805609573,
"formula_full": "Cs8 Ca8 Be12 F48",
"formula_reduced": "Cs2Ca2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -441.6957117,
"energy_per_atom": -5.811785680263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.5197117,
"band_gap": 7.2156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.743000Z",
"spacegroup": 198
},
{
"id": "mp-768432",
"created_at": "2022-09-04T14:43:56.391883Z",
"structure_string": "Mn2 Tl2 O6\n1.0\n5.909392 -2.617333 0.000000\n5.909392 2.617333 0.000000\n4.750147 0.000000 4.382631\nMn Tl O\n2 2 6\ndirect\n0.664703 0.664703 0.664703 Mn\n0.335297 0.335297 0.335297 Mn\n0.874807 0.874807 0.874807 Tl\n0.125193 0.125193 0.125193 Tl\n0.940452 0.322431 0.549431 O\n0.549431 0.940452 0.322431 O\n0.322431 0.549431 0.940452 O\n0.677569 0.450569 0.059548 O\n0.450569 0.059548 0.677569 O\n0.059548 0.677569 0.450569 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Tl",
"O"
],
"chemical_system": "Mn-O-Tl",
"density": 7.528398367649181,
"density_atomic": 0.0737621075857787,
"volume": 135.57096356514623,
"volume_molar": 8.164274255581422,
"formula_full": "Mn2 Tl2 O6",
"formula_reduced": "MnTlO3",
"formula_anonymous": "ABC3",
"energy": -67.10766313,
"energy_per_atom": -6.710766313000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.64966312999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7796585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.683000Z",
"spacegroup": 148
},
{
"id": "mp-1244953",
"created_at": "2022-09-04T14:43:56.394719Z",
"structure_string": "Al100\n1.0\n12.106513 0.494046 -0.459812\n0.544770 12.218123 -1.062068\n-0.451342 -1.023008 12.082797\nAl\n100\ndirect\n0.986556 0.861433 0.443099 Al\n0.415822 0.060273 0.381748 Al\n0.521757 0.567268 0.589619 Al\n0.482303 0.850464 0.863552 Al\n0.852739 0.262358 0.893032 Al\n0.647683 0.888319 0.034838 Al\n0.043582 0.406454 0.416519 Al\n0.410264 0.010921 0.590315 Al\n0.827346 0.479051 0.350504 Al\n0.096583 0.054982 0.059058 Al\n0.272913 0.156882 0.915707 Al\n0.629226 0.761210 0.210375 Al\n0.635559 0.665467 0.939902 Al\n0.267565 0.410793 0.469199 Al\n0.019329 0.810477 0.844109 Al\n0.510639 0.558401 0.118968 Al\n0.167795 0.533495 0.305202 Al\n0.333194 0.430597 0.705401 Al\n0.890096 0.163085 0.098405 Al\n0.971583 0.361519 0.178469 Al\n0.422122 0.790766 0.624481 Al\n0.556634 0.358293 0.666518 Al\n0.298933 0.937533 0.996576 Al\n0.371787 0.415439 0.216933 Al\n0.225711 0.145163 0.673952 Al\n0.816510 0.490029 0.961858 Al\n0.885753 0.930977 0.052962 Al\n0.204505 0.194233 0.443279 Al\n0.923666 0.276985 0.516573 Al\n0.435429 0.622841 0.809482 Al\n0.288639 0.612568 0.608117 Al\n0.452133 0.765250 0.059864 Al\n0.834307 0.076945 0.413400 Al\n0.088004 0.728716 0.632081 Al\n0.251297 0.695562 0.962884 Al\n0.840959 0.857028 0.256115 Al\n0.360006 0.189054 0.123783 Al\n0.625587 0.229555 0.834411 Al\n0.730743 0.551180 0.164680 Al\n0.793092 0.257877 0.292454 Al\n0.226571 0.952524 0.406396 Al\n0.477808 0.323140 0.018281 Al\n0.611311 0.125736 0.582318 Al\n0.152553 0.447526 0.076477 Al\n0.594705 0.957632 0.719461 Al\n0.091614 0.831243 0.061833 Al\n0.295429 0.620842 0.166710 Al\n0.379508 0.593925 0.397719 Al\n0.791352 0.714352 0.384787 Al\n0.121224 0.354832 0.627681 Al\n0.975977 0.950536 0.665847 Al\n0.599142 0.184135 0.367621 Al\n0.957642 0.531407 0.620418 Al\n0.714241 0.328447 0.056586 Al\n0.862130 0.755051 0.630139 Al\n0.641818 0.726297 0.729270 Al\n0.065929 0.250264 0.977637 Al\n0.483921 0.385528 0.426861 Al\n0.281357 0.843969 0.198488 Al\n0.209181 0.916258 0.615882 Al\n0.031843 0.968710 0.259595 Al\n0.582746 0.178448 0.137404 Al\n0.036164 0.612857 0.978709 Al\n0.941502 0.045637 0.886646 Al\n0.341390 0.486320 0.947418 Al\n0.781772 0.076325 0.733024 Al\n0.436470 0.809991 0.370064 Al\n0.471861 0.986517 0.166246 Al\n0.208472 0.741476 0.445341 Al\n0.266013 0.794171 0.786068 Al\n0.781626 0.282603 0.677653 Al\n0.966290 0.421835 0.805298 Al\n0.714500 0.502936 0.741209 Al\n0.786539 0.877510 0.838150 Al\n0.953250 0.578672 0.184795 Al\n0.490218 0.075962 0.923755 Al\n0.624006 0.953977 0.363889 Al\n0.828191 0.716871 0.056857 Al\n0.997417 0.630077 0.432048 Al\n0.189107 0.347875 0.845439 Al\n0.239675 0.069989 0.231978 Al\n0.087727 0.742465 0.249500 Al\n0.408198 0.240266 0.785912 Al\n0.144918 0.570961 0.775886 Al\n0.739560 0.587183 0.545942 Al\n0.774185 0.933505 0.538717 Al\n0.862771 0.651716 0.825793 Al\n0.149659 0.997324 0.824579 Al\n0.614326 0.792395 0.521934 Al\n0.605251 0.394080 0.247231 Al\n0.048981 0.075619 0.511800 Al\n0.005406 0.190463 0.725603 Al\n0.705792 0.368465 0.491267 Al\n0.739407 0.043623 0.202934 Al\n0.716932 0.081503 0.962727 Al\n0.594814 0.606139 0.357729 Al\n0.574734 0.455167 0.898083 Al\n0.015830 0.187595 0.305715 Al\n0.400825 0.236915 0.549554 Al\n0.190552 0.299002 0.246574 Al\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 2.532974814993734,
"density_atomic": 0.05653469621891266,
"volume": 1768.8252823148064,
"volume_molar": 10.652114829946504,
"formula_full": "Al100",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -364.98522018,
"energy_per_atom": -3.6498522018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.98522018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.662000Z",
"spacegroup": 1
},
{
"id": "mp-759141",
"created_at": "2022-09-04T14:43:56.399905Z",
"structure_string": "Li2 Bi2 P8 O24\n1.0\n9.237908 0.000000 0.000000\n0.000000 6.982200 0.000000\n0.000000 0.551161 7.538007\nLi Bi P O\n2 2 8 24\ndirect\n0.978086 0.782275 0.785265 Li\n0.478086 0.217725 0.214735 Li\n0.635977 0.756023 0.268354 Bi\n0.135977 0.243977 0.731646 Bi\n0.639278 0.007220 0.579456 P\n0.438188 0.902169 0.879050 P\n0.269813 0.605267 0.407174 P\n0.609300 0.548531 0.911216 P\n0.109300 0.451469 0.088784 P\n0.769813 0.394733 0.592826 P\n0.938188 0.097831 0.120950 P\n0.139278 0.992780 0.420544 P\n0.059709 0.976243 0.235107 O\n0.469620 0.932284 0.071878 O\n0.039385 0.950142 0.577580 O\n0.292027 0.961469 0.808215 O\n0.260461 0.835183 0.400618 O\n0.715497 0.816854 0.569006 O\n0.471513 0.682925 0.837072 O\n0.727088 0.682187 0.969934 O\n0.222034 0.530723 0.589312 O\n0.149332 0.556800 0.262976 O\n0.055127 0.595674 0.949961 O\n0.420856 0.564675 0.345193 O\n0.920856 0.435325 0.654807 O\n0.555127 0.404326 0.050039 O\n0.649332 0.443200 0.737024 O\n0.722034 0.469277 0.410688 O\n0.227088 0.317813 0.030066 O\n0.971513 0.317075 0.162928 O\n0.215497 0.183146 0.430994 O\n0.760461 0.164817 0.599382 O\n0.792027 0.038531 0.191785 O\n0.539385 0.049858 0.422420 O\n0.969620 0.067716 0.928122 O\n0.559709 0.023757 0.764893 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 3.6325577259453072,
"density_atomic": 0.07404232487820576,
"volume": 486.2083957954775,
"volume_molar": 8.133376106039329,
"formula_full": "Li2 Bi2 P8 O24",
"formula_reduced": "LiBi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -263.82686639,
"energy_per_atom": -7.32852406638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.33886639,
"band_gap": 4.1966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.248000Z",
"spacegroup": 4
}
]
}