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=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12111",
"results": [
{
"id": "mp-1178831",
"created_at": "2022-09-04T14:42:00.948128Z",
"structure_string": "V8 O14\n1.0\n6.734974 0.000000 0.000000\n-2.711326 7.545884 0.000000\n-1.569071 -1.816561 9.729208\nV O\n8 14\ndirect\n0.649830 0.751894 0.712893 V\n0.350170 0.248106 0.287107 V\n0.329865 0.905634 0.051130 V\n0.670135 0.094366 0.948870 V\n0.121040 0.496532 0.134219 V\n0.878960 0.503468 0.865781 V\n0.799232 0.461714 0.541959 V\n0.200768 0.538286 0.458041 V\n0.147130 0.652959 0.997107 O\n0.852870 0.347041 0.002893 O\n0.375672 0.678777 0.623102 O\n0.624328 0.321223 0.376898 O\n0.098924 0.605769 0.293985 O\n0.901076 0.394231 0.706015 O\n0.311273 0.382323 0.156879 O\n0.688727 0.617677 0.843121 O\n0.623807 0.955308 0.083637 O\n0.376193 0.044692 0.916363 O\n0.206766 0.305034 0.410513 O\n0.793234 0.694966 0.589487 O\n0.741190 0.977582 0.803422 O\n0.258810 0.022418 0.196578 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.120875356319116,
"density_atomic": 0.04449376374229227,
"volume": 494.4513151870884,
"volume_molar": 13.534797359198963,
"formula_full": "V8 O14",
"formula_reduced": "V4O7",
"formula_anonymous": "A4B7",
"energy": -188.41470606,
"energy_per_atom": -8.56430482090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.19670606,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.094000Z",
"spacegroup": 2
},
{
"id": "mp-1194448",
"created_at": "2022-09-04T14:42:00.483221Z",
"structure_string": "Cs8 Mo4 S12 O4\n1.0\n7.602885 0.000000 0.000000\n0.000000 10.054500 0.000000\n0.000000 0.000000 12.400412\nCs Mo S O\n8 4 12 4\ndirect\n0.250000 0.167136 0.623782 Cs\n0.250000 0.667136 0.876218 Cs\n0.750000 0.832864 0.376218 Cs\n0.750000 0.332864 0.123782 Cs\n0.250000 0.957819 0.187587 Cs\n0.250000 0.457819 0.312413 Cs\n0.750000 0.042181 0.812413 Cs\n0.750000 0.542181 0.687587 Cs\n0.250000 0.242923 0.950870 Mo\n0.250000 0.742923 0.549130 Mo\n0.750000 0.757077 0.049130 Mo\n0.750000 0.257077 0.450870 Mo\n0.011204 0.340036 0.883351 S\n0.488796 0.840036 0.616649 S\n0.511204 0.659964 0.116649 S\n0.988796 0.159964 0.383351 S\n0.988796 0.659964 0.116649 S\n0.511204 0.159964 0.383351 S\n0.488796 0.340036 0.883351 S\n0.011204 0.840036 0.616649 S\n0.250000 0.029506 0.903540 S\n0.250000 0.529506 0.596460 S\n0.750000 0.970494 0.096460 S\n0.750000 0.470494 0.403540 S\n0.250000 0.255671 0.093309 O\n0.250000 0.755671 0.406691 O\n0.750000 0.744329 0.906691 O\n0.750000 0.244329 0.593309 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"S",
"O"
],
"chemical_system": "Cs-Mo-O-S",
"density": 3.320949705927659,
"density_atomic": 0.02953813130497738,
"volume": 947.9272642843797,
"volume_molar": 20.38768362772234,
"formula_full": "Cs8 Mo4 S12 O4",
"formula_reduced": "Cs2MoS3O",
"formula_anonymous": "ABC2D3",
"energy": -156.5007549,
"energy_per_atom": -5.589312675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.9087549,
"band_gap": 2.1503,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.042000Z",
"spacegroup": 62
},
{
"id": "mp-775178",
"created_at": "2022-09-04T14:42:04.661456Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n6.219869 0.000000 0.000000\n0.000000 6.219869 0.000000\n0.000000 0.000000 8.734343\nLi Fe O F\n4 8 4 12\ndirect\n0.256866 0.509410 0.249049 Li\n0.490590 0.256866 0.999049 Li\n0.509410 0.743134 0.499049 Li\n0.743134 0.490590 0.749049 Li\n0.002110 0.247928 0.988113 Fe\n0.997890 0.752072 0.488113 Fe\n0.219255 0.261279 0.646056 Fe\n0.261279 0.780745 0.896056 Fe\n0.247928 0.997890 0.238113 Fe\n0.752072 0.002110 0.738113 Fe\n0.738721 0.219255 0.396056 Fe\n0.780745 0.738721 0.146056 Fe\n0.044707 0.752133 0.253603 O\n0.247867 0.044707 0.003603 O\n0.752133 0.955293 0.503603 O\n0.955293 0.247867 0.753603 O\n0.999924 0.264674 0.242599 F\n0.264674 0.000076 0.492599 F\n0.255706 0.521014 0.494112 F\n0.258029 0.493183 0.001469 F\n0.506817 0.258029 0.751469 F\n0.521014 0.744294 0.744112 F\n0.478986 0.255706 0.244112 F\n0.493183 0.741971 0.251469 F\n0.741971 0.506817 0.501469 F\n0.744294 0.478986 0.994112 F\n0.735326 0.999924 0.992599 F\n0.000076 0.735326 0.742599 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7667770845856596,
"density_atomic": 0.0828638891694854,
"volume": 337.9035220363636,
"volume_molar": 7.267509189295511,
"formula_full": "Li4 Fe8 O4 F12",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -183.8750154,
"energy_per_atom": -6.566964835714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.5350154,
"band_gap": 2.0694,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9998797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.676000Z",
"spacegroup": 78
},
{
"id": "mp-1205883",
"created_at": "2022-09-04T14:41:53.849684Z",
"structure_string": "Rb2 Li1 Ho1 Cl6\n1.0\n0.000000 5.211835 5.211835\n5.211835 0.000000 5.211835\n5.211835 5.211835 0.000000\nRb Li Ho Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ho\n0.748221 0.251779 0.251779 Cl\n0.251779 0.748221 0.748221 Cl\n0.251779 0.748221 0.251779 Cl\n0.748221 0.251779 0.748221 Cl\n0.251779 0.251779 0.748221 Cl\n0.748221 0.748221 0.251779 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ho",
"Cl"
],
"chemical_system": "Cl-Ho-Li-Rb",
"density": 3.2579969480439974,
"density_atomic": 0.035318156786830826,
"volume": 283.14048381281117,
"volume_molar": 17.051118483752504,
"formula_full": "Rb2 Li1 Ho1 Cl6",
"formula_reduced": "Rb2LiHoCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.19217688,
"energy_per_atom": -4.419217688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50817688000001,
"band_gap": 5.1901,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.642000Z",
"spacegroup": 225
},
{
"id": "mp-1195718",
"created_at": "2022-09-04T14:42:04.662601Z",
"structure_string": "Li16 Sn4 S16\n1.0\n6.386835 0.000000 0.000000\n0.000000 7.951245 0.000000\n0.000000 0.000000 14.319390\nLi Sn S\n16 4 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.868140 0.750000 0.409780 Li\n0.631860 0.750000 0.909780 Li\n0.131860 0.250000 0.590220 Li\n0.368140 0.250000 0.090220 Li\n0.821772 0.503734 0.177775 Li\n0.678228 0.996266 0.677775 Li\n0.178228 0.003734 0.822225 Li\n0.321772 0.496266 0.322225 Li\n0.178228 0.496266 0.822225 Li\n0.321772 0.003734 0.322225 Li\n0.821772 0.996266 0.177775 Li\n0.678228 0.503734 0.677775 Li\n0.358396 0.750000 0.091263 Sn\n0.141604 0.750000 0.591263 Sn\n0.641604 0.250000 0.908737 Sn\n0.858396 0.250000 0.408737 Sn\n0.736020 0.750000 0.082807 S\n0.763980 0.750000 0.582807 S\n0.263980 0.250000 0.917193 S\n0.236020 0.250000 0.417193 S\n0.211441 0.499907 0.159864 S\n0.288559 0.000093 0.659864 S\n0.788559 0.999907 0.840136 S\n0.711441 0.500093 0.340136 S\n0.788559 0.500093 0.840136 S\n0.711441 0.999907 0.340136 S\n0.211441 0.000093 0.159864 S\n0.288559 0.499907 0.659864 S\n0.262452 0.750000 0.429613 S\n0.237548 0.750000 0.929613 S\n0.737548 0.250000 0.570387 S\n0.762452 0.250000 0.070387 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Sn",
"S"
],
"chemical_system": "Li-S-Sn",
"density": 2.509436141175717,
"density_atomic": 0.04950592175723595,
"volume": 727.1857329822997,
"volume_molar": 12.164485674119952,
"formula_full": "Li16 Sn4 S16",
"formula_reduced": "Li4SnS4",
"formula_anonymous": "AB4C4",
"energy": -158.64991775,
"energy_per_atom": -4.406942159722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.60191775000004,
"band_gap": 2.3564,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0057581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.394000Z",
"spacegroup": 62
},
{
"id": "mp-1212825",
"created_at": "2022-09-04T14:42:06.620493Z",
"structure_string": "Er6 Sc2 S12\n1.0\n3.873949 0.000000 0.000000\n0.000000 10.880451 0.000000\n0.000000 3.636483 10.536859\nEr Sc S\n6 2 12\ndirect\n0.250000 0.568021 0.830929 Er\n0.750000 0.431979 0.169071 Er\n0.250000 0.315567 0.501963 Er\n0.750000 0.684433 0.498037 Er\n0.250000 0.841704 0.081491 Er\n0.750000 0.158296 0.918509 Er\n0.250000 0.959635 0.685139 Sc\n0.750000 0.040365 0.314861 Sc\n0.250000 0.520542 0.613451 S\n0.750000 0.479458 0.386549 S\n0.250000 0.082499 0.101684 S\n0.750000 0.917501 0.898316 S\n0.250000 0.604190 0.061364 S\n0.750000 0.395810 0.938636 S\n0.250000 0.250332 0.279238 S\n0.750000 0.749668 0.720762 S\n0.250000 0.898053 0.462248 S\n0.750000 0.101947 0.537752 S\n0.250000 0.184577 0.748279 S\n0.750000 0.815423 0.251721 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Sc",
"S"
],
"chemical_system": "Er-S-Sc",
"density": 5.526927825349593,
"density_atomic": 0.04503166767764624,
"volume": 444.13189720548627,
"volume_molar": 13.373124004886447,
"formula_full": "Er6 Sc2 S12",
"formula_reduced": "Er3ScS6",
"formula_anonymous": "AB3C6",
"energy": -134.83329375,
"energy_per_atom": -6.7416646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.79729375,
"band_gap": 1.0477999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.460000Z",
"spacegroup": 11
},
{
"id": "mp-1224210",
"created_at": "2022-09-04T14:42:04.286970Z",
"structure_string": "In1 Cu1 Ge1 Se4\n1.0\n-2.946098 2.946098 5.393461\n2.946098 -2.946098 5.393461\n2.946098 2.946098 -5.393461\nIn Cu Ge Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.152035 0.121068 0.502918 Se\n0.618150 0.649118 0.497082 Se\n0.350882 0.847965 0.969032 Se\n0.878932 0.381850 0.030968 Se\n",
"nsites": 7,
"nelements": 4,
"elements": [
"In",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-In-Se",
"density": 5.0267899591838905,
"density_atomic": 0.037383170150755735,
"volume": 187.2500371630063,
"volume_molar": 16.10922973015507,
"formula_full": "In1 Cu1 Ge1 Se4",
"formula_reduced": "InCuGeSe4",
"formula_anonymous": "ABCD4",
"energy": -29.8707136,
"energy_per_atom": -4.267244799999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.9827136,
"band_gap": 0.6493000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.053000Z",
"spacegroup": 82
},
{
"id": "mp-1218166",
"created_at": "2022-09-04T14:42:04.770416Z",
"structure_string": "Ta4 In2 Bi2 O16\n1.0\n-0.137922 5.424856 -0.159652\n0.053913 -0.019986 -7.668296\n-7.754034 -0.117834 -1.609017\nTa In Bi O\n4 2 2 16\ndirect\n0.757060 0.807228 0.328191 Ta\n0.242940 0.192772 0.671809 Ta\n0.238527 0.688064 0.652996 Ta\n0.761473 0.311936 0.347004 Ta\n0.238717 0.617113 0.115543 In\n0.761283 0.382887 0.884457 In\n0.724480 0.873244 0.852205 Bi\n0.275520 0.126756 0.147795 Bi\n0.066420 0.197606 0.455769 O\n0.933580 0.802394 0.544231 O\n0.474531 0.388215 0.181274 O\n0.525469 0.611785 0.818726 O\n0.674842 0.061356 0.299706 O\n0.325158 0.938644 0.700294 O\n0.556339 0.281041 0.547376 O\n0.443661 0.718959 0.452624 O\n0.545934 0.800201 0.110590 O\n0.454066 0.199799 0.889410 O\n0.971802 0.337052 0.113375 O\n0.028198 0.662948 0.886625 O\n0.036639 0.849748 0.168359 O\n0.963361 0.150252 0.831641 O\n0.864378 0.548791 0.338392 O\n0.135622 0.451209 0.661608 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ta",
"In",
"Bi",
"O"
],
"chemical_system": "Bi-In-O-Ta",
"density": 8.36168196193424,
"density_atomic": 0.074262088100829,
"volume": 323.17970870162054,
"volume_molar": 8.109307069070649,
"formula_full": "Ta4 In2 Bi2 O16",
"formula_reduced": "Ta2InBiO8",
"formula_anonymous": "ABC2D8",
"energy": -204.98844346,
"energy_per_atom": -8.541185144166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.99644346,
"band_gap": 2.8546000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.728000Z",
"spacegroup": 2
},
{
"id": "mp-642834",
"created_at": "2022-09-04T14:42:01.644419Z",
"structure_string": "Ba2 H10 Cl2 O6\n1.0\n4.560184 0.000000 0.000000\n0.000000 4.560184 0.000000\n0.000000 0.000000 11.686737\nBa H Cl O\n2 10 2 6\ndirect\n0.000000 0.500000 0.820893 Ba\n0.500000 0.000000 0.179107 Ba\n0.181477 0.000000 0.630526 H\n0.818523 0.000000 0.630526 H\n0.500000 0.681477 0.630526 H\n0.500000 0.318523 0.630526 H\n0.318523 0.500000 0.369474 H\n0.681477 0.500000 0.369474 H\n0.000000 0.818523 0.369474 H\n0.000000 0.181477 0.369474 H\n0.500000 0.000000 0.491208 H\n0.000000 0.500000 0.508792 H\n0.500000 0.000000 0.906538 Cl\n0.000000 0.500000 0.093462 Cl\n0.000000 0.000000 0.681675 O\n0.500000 0.500000 0.681675 O\n0.500000 0.500000 0.318325 O\n0.000000 0.000000 0.318325 O\n0.500000 0.000000 0.574188 O\n0.000000 0.500000 0.425812 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"H",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-H-O",
"density": 3.0858829848443623,
"density_atomic": 0.08229472380198291,
"volume": 243.0289461584911,
"volume_molar": 7.317772612604473,
"formula_full": "Ba2 H10 Cl2 O6",
"formula_reduced": "BaH5ClO3",
"formula_anonymous": "ABC3D5",
"energy": -106.03429769,
"energy_per_atom": -5.3017148845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.68429769,
"band_gap": 4.9758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.463000Z",
"spacegroup": 129
},
{
"id": "mp-555645",
"created_at": "2022-09-04T14:42:00.522098Z",
"structure_string": "Cu8 Hg8 S8 Br8\n1.0\n4.107161 0.000000 0.000000\n0.000000 10.128591 0.000000\n0.000000 0.000000 19.111871\nCu Hg S Br\n8 8 8 8\ndirect\n0.500000 0.568557 0.652745 Cu\n0.500000 0.068557 0.847255 Cu\n0.500000 0.431443 0.347255 Cu\n0.500000 0.428611 0.851101 Cu\n0.500000 0.931443 0.152745 Cu\n0.500000 0.071389 0.351101 Cu\n0.500000 0.571389 0.148899 Cu\n0.500000 0.928611 0.648899 Cu\n0.000000 0.749690 0.362722 Hg\n0.000000 0.249690 0.137278 Hg\n0.000000 0.750310 0.862722 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.250310 0.637278 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.509983 0.872335 S\n0.000000 0.990660 0.871919 S\n0.000000 0.009340 0.128081 S\n0.000000 0.990017 0.372335 S\n0.000000 0.490017 0.127665 S\n0.000000 0.509340 0.371919 S\n0.000000 0.490660 0.628081 S\n0.000000 0.009983 0.627665 S\n0.500000 0.748799 0.235841 Br\n0.500000 0.249565 0.481028 Br\n0.500000 0.751201 0.735841 Br\n0.500000 0.251201 0.764159 Br\n0.500000 0.749565 0.018972 Br\n0.500000 0.250435 0.981028 Br\n0.500000 0.750435 0.518972 Br\n0.500000 0.248799 0.264159 Br\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cu",
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Cu-Hg-S",
"density": 6.284261149077991,
"density_atomic": 0.040249084936839784,
"volume": 795.0491309359076,
"volume_molar": 14.962180555036582,
"formula_full": "Cu8 Hg8 S8 Br8",
"formula_reduced": "CuHgSBr",
"formula_anonymous": "ABCD",
"energy": -98.5567053,
"energy_per_atom": -3.079897040625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.2607053,
"band_gap": 0.5367999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.597000Z",
"spacegroup": 55
},
{
"id": "mp-542078",
"created_at": "2022-09-04T14:42:06.440857Z",
"structure_string": "K8 La4 P8 Se28\n1.0\n7.342749 0.000000 0.000000\n0.000000 9.614468 0.000000\n0.000000 7.210715 21.132700\nK La P Se\n8 4 8 28\ndirect\n0.510068 0.752998 0.490909 K\n0.010068 0.247002 0.009091 K\n0.489932 0.247002 0.509091 K\n0.989932 0.752998 0.990909 K\n0.049408 0.841523 0.316964 K\n0.549408 0.158477 0.183036 K\n0.950592 0.158477 0.683036 K\n0.450592 0.841523 0.816964 K\n0.970596 0.344531 0.350071 La\n0.470596 0.655469 0.149929 La\n0.029404 0.655469 0.649929 La\n0.529404 0.344531 0.850071 La\n0.515780 0.574037 0.330460 P\n0.015780 0.425963 0.169540 P\n0.484220 0.425963 0.669540 P\n0.984220 0.574037 0.830460 P\n0.988519 0.038124 0.542586 P\n0.488519 0.961876 0.957414 P\n0.011481 0.961876 0.457414 P\n0.511481 0.038124 0.042585 P\n0.955655 0.277836 0.502702 Se\n0.455655 0.722164 0.997298 Se\n0.044345 0.722164 0.497298 Se\n0.544345 0.277836 0.002702 Se\n0.276916 0.513378 0.395057 Se\n0.776916 0.486622 0.104943 Se\n0.723084 0.486622 0.604943 Se\n0.223084 0.513378 0.895057 Se\n0.588003 0.413470 0.280113 Se\n0.088003 0.586530 0.219887 Se\n0.411997 0.586530 0.719887 Se\n0.911997 0.413470 0.780113 Se\n0.967415 0.209317 0.243525 Se\n0.467415 0.790683 0.256475 Se\n0.032585 0.790683 0.756475 Se\n0.532585 0.209317 0.743525 Se\n0.764142 0.043499 0.400225 Se\n0.264142 0.956501 0.099775 Se\n0.235858 0.956501 0.599775 Se\n0.735858 0.043499 0.900225 Se\n0.249469 0.076564 0.403441 Se\n0.749469 0.923436 0.096559 Se\n0.750531 0.923436 0.596559 Se\n0.250531 0.076564 0.903441 Se\n0.752846 0.579476 0.391507 Se\n0.252846 0.420524 0.108493 Se\n0.247154 0.420524 0.608493 Se\n0.747154 0.579476 0.891507 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"La",
"P",
"Se"
],
"chemical_system": "K-La-P-Se",
"density": 3.703166168807635,
"density_atomic": 0.03217379634187914,
"volume": 1491.8973033194911,
"volume_molar": 18.71753241677998,
"formula_full": "K8 La4 P8 Se28",
"formula_reduced": "K2LaP2Se7",
"formula_anonymous": "AB2C2D7",
"energy": -226.36687321,
"energy_per_atom": -4.715976525208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.15087321,
"band_gap": 1.4116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.857000Z",
"spacegroup": 14
},
{
"id": "mp-543044",
"created_at": "2022-09-04T14:42:05.709421Z",
"structure_string": "Ba4 Li4 Al4 F24\n1.0\n10.320964 0.000000 0.000000\n0.000000 5.424813 0.000000\n0.000000 0.052545 8.649133\nBa Li Al F\n4 4 4 24\ndirect\n0.686861 0.297033 0.995547 Ba\n0.186861 0.702967 0.504453 Ba\n0.313139 0.702967 0.004453 Ba\n0.813139 0.297033 0.495547 Ba\n0.585832 0.761130 0.675092 Li\n0.085832 0.238870 0.824908 Li\n0.414168 0.238870 0.324908 Li\n0.914168 0.761130 0.175092 Li\n0.911523 0.761895 0.768664 Al\n0.411523 0.238105 0.731336 Al\n0.088477 0.238105 0.231336 Al\n0.588477 0.761895 0.268664 Al\n0.751039 0.611836 0.740383 F\n0.251039 0.388164 0.759617 F\n0.248961 0.388164 0.259617 F\n0.748961 0.611836 0.240383 F\n0.897684 0.669159 0.967990 F\n0.397684 0.330841 0.532010 F\n0.102316 0.330841 0.032010 F\n0.602316 0.669159 0.467990 F\n0.075628 0.889931 0.793212 F\n0.575628 0.110069 0.706788 F\n0.924372 0.110069 0.206788 F\n0.424372 0.889931 0.293212 F\n0.910692 0.830093 0.559307 F\n0.410692 0.169907 0.940693 F\n0.089308 0.169907 0.440693 F\n0.589308 0.830093 0.059307 F\n0.841796 0.061718 0.802488 F\n0.341796 0.938282 0.697512 F\n0.158204 0.938282 0.197512 F\n0.658204 0.061718 0.302488 F\n0.989744 0.471192 0.709309 F\n0.489744 0.528808 0.790691 F\n0.010256 0.528808 0.290691 F\n0.510256 0.471192 0.209309 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Al",
"F"
],
"chemical_system": "Al-Ba-F-Li",
"density": 3.912387309883819,
"density_atomic": 0.07434039939515878,
"volume": 484.25889950685956,
"volume_molar": 8.100764603091676,
"formula_full": "Ba4 Li4 Al4 F24",
"formula_reduced": "BaLiAlF6",
"formula_anonymous": "ABCD6",
"energy": -215.18805979,
"energy_per_atom": -5.977446105277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.10005979,
"band_gap": 7.3161,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.365000Z",
"spacegroup": 14
}
]
}