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=created_at&page=12127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12125",
"results": [
{
"id": "mp-1216242",
"created_at": "2022-09-04T14:48:28.937104Z",
"structure_string": "W4 N6\n1.0\n4.336413 2.517834 0.000000\n-4.336413 2.517834 0.000000\n0.000000 1.697570 5.105382\nW N\n4 6\ndirect\n0.331049 0.993920 0.008374 W\n0.677052 0.677052 0.984279 W\n0.993920 0.331049 0.008374 W\n0.491165 0.491165 0.523023 W\n0.092507 0.092507 0.749837 N\n0.412313 0.746218 0.747611 N\n0.746218 0.412313 0.747611 N\n0.264280 0.580370 0.250481 N\n0.903789 0.903789 0.251929 N\n0.580370 0.264280 0.250481 N\n",
"nsites": 10,
"nelements": 2,
"elements": [
"W",
"N"
],
"chemical_system": "N-W",
"density": 12.20475857711213,
"density_atomic": 0.08969826236140309,
"volume": 111.48487982642317,
"volume_molar": 6.713776389264047,
"formula_full": "W4 N6",
"formula_reduced": "W2N3",
"formula_anonymous": "A2B3",
"energy": -108.32267994999998,
"energy_per_atom": -10.832267994999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.15667994999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.926000Z",
"spacegroup": 8
},
{
"id": "mp-865525",
"created_at": "2022-09-04T14:48:28.937700Z",
"structure_string": "Y1 Cd1 Hg2\n1.0\n0.000000 3.616283 3.616283\n3.616283 0.000000 3.616283\n3.616283 3.616283 0.000000\nY Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Y",
"density": 10.577588145907482,
"density_atomic": 0.04229049478879469,
"volume": 94.58390165394428,
"volume_molar": 14.239939234751233,
"formula_full": "Y1 Cd1 Hg2",
"formula_reduced": "YCdHg2",
"formula_anonymous": "ABC2",
"energy": -9.49751052,
"energy_per_atom": -2.37437763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.49751052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.750000Z",
"spacegroup": 225
},
{
"id": "mp-862565",
"created_at": "2022-09-04T14:48:28.945011Z",
"structure_string": "Sc2 Br4\n1.0\n6.755771 0.000000 0.000000\n0.000000 6.755771 0.000000\n0.000000 0.000000 3.767361\nSc Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.291285 0.291285 0.000000 Br\n0.708715 0.708715 0.000000 Br\n0.208715 0.791285 0.500000 Br\n0.791285 0.208715 0.500000 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sc",
"Br"
],
"chemical_system": "Br-Sc",
"density": 3.9549904016776383,
"density_atomic": 0.03489507796410312,
"volume": 171.94402047682067,
"volume_molar": 17.25785156919561,
"formula_full": "Sc2 Br4",
"formula_reduced": "ScBr2",
"formula_anonymous": "AB2",
"energy": -29.99236123,
"energy_per_atom": -4.998726871666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.85636123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9636951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.739000Z",
"spacegroup": 136
},
{
"id": "mp-1176767",
"created_at": "2022-09-04T14:48:28.945021Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n5.655040 0.000000 0.000000\n0.000000 8.472034 0.000000\n0.000000 0.000000 18.617069\nLi Cu P O\n12 12 12 48\ndirect\n0.673316 0.260774 0.000208 Li\n0.316592 0.771960 0.179380 Li\n0.714067 0.239959 0.155177 Li\n0.214067 0.739959 0.344823 Li\n0.816592 0.271960 0.320620 Li\n0.173316 0.760774 0.499792 Li\n0.673316 0.239226 0.500208 Li\n0.316592 0.728040 0.679380 Li\n0.714067 0.260041 0.655177 Li\n0.214067 0.760041 0.844823 Li\n0.816592 0.228040 0.820620 Li\n0.173316 0.739226 0.999792 Li\n0.825264 0.972974 0.068788 Cu\n0.160182 0.488382 0.103024 Cu\n0.758912 0.539435 0.233221 Cu\n0.258912 0.039435 0.266779 Cu\n0.660182 0.988382 0.396976 Cu\n0.325264 0.472974 0.431212 Cu\n0.825264 0.527026 0.568788 Cu\n0.160182 0.011618 0.603024 Cu\n0.758912 0.960565 0.733221 Cu\n0.258912 0.460565 0.766779 Cu\n0.660182 0.511618 0.896976 Cu\n0.325264 0.027026 0.931212 Cu\n0.673936 0.600947 0.068777 P\n0.259838 0.102411 0.092412 P\n0.771431 0.906917 0.239912 P\n0.271431 0.406917 0.260088 P\n0.759838 0.602411 0.407588 P\n0.173936 0.100947 0.431223 P\n0.673936 0.899053 0.568777 P\n0.259838 0.397589 0.592412 P\n0.771431 0.593083 0.739912 P\n0.271431 0.093083 0.760088 P\n0.759838 0.897589 0.907588 P\n0.173936 0.399053 0.931223 P\n0.656424 0.501276 0.000222 O\n0.287847 0.973686 0.032082 O\n0.450460 0.229371 0.087610 O\n0.008112 0.179234 0.083221 O\n0.839115 0.744305 0.062206 O\n0.425421 0.649765 0.095519 O\n0.793181 0.488348 0.126977 O\n0.277229 0.005132 0.163270 O\n0.765658 0.999458 0.169156 O\n0.161904 0.530339 0.205744 O\n0.524291 0.357049 0.236905 O\n0.110660 0.259990 0.261620 O\n0.610660 0.759990 0.238380 O\n0.024291 0.857049 0.263095 O\n0.661904 0.030339 0.294256 O\n0.265658 0.499458 0.330844 O\n0.777229 0.505132 0.336730 O\n0.293181 0.988348 0.373023 O\n0.925421 0.149765 0.404481 O\n0.339115 0.244305 0.437794 O\n0.508112 0.679234 0.416779 O\n0.950460 0.729371 0.412390 O\n0.787847 0.473686 0.467918 O\n0.156424 0.001276 0.499778 O\n0.656424 0.998724 0.500222 O\n0.287847 0.526314 0.532082 O\n0.450460 0.270629 0.587610 O\n0.008112 0.320766 0.583221 O\n0.839115 0.755695 0.562206 O\n0.425421 0.850235 0.595519 O\n0.793181 0.011652 0.626977 O\n0.277229 0.494868 0.663270 O\n0.765658 0.500542 0.669156 O\n0.161904 0.969661 0.705744 O\n0.524291 0.142951 0.736905 O\n0.110660 0.240010 0.761620 O\n0.610660 0.740010 0.738380 O\n0.024291 0.642951 0.763095 O\n0.661904 0.469661 0.794256 O\n0.265658 0.000542 0.830844 O\n0.777229 0.994868 0.836730 O\n0.293181 0.511652 0.873023 O\n0.925421 0.350235 0.904481 O\n0.339115 0.255695 0.937794 O\n0.508112 0.820766 0.916779 O\n0.950460 0.770629 0.912390 O\n0.787847 0.026314 0.967918 O\n0.156424 0.498724 0.999778 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.696446156680998,
"density_atomic": 0.09417694678066932,
"volume": 891.9380259335586,
"volume_molar": 6.3944956444862155,
"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -555.83606744,
"energy_per_atom": -6.61709604095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.86006744,
"band_gap": 0.2095000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1779231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.242000Z",
"spacegroup": 33
},
{
"id": "mp-1079823",
"created_at": "2022-09-04T14:48:28.946217Z",
"structure_string": "Hf3 As3 Os3\n1.0\n3.295873 -5.708620 0.000000\n3.295873 5.708620 0.000000\n0.000000 0.000000 3.982102\nHf As Os\n3 3 3\ndirect\n0.419648 0.419648 0.500000 Hf\n0.580352 0.000000 0.500000 Hf\n0.000000 0.580352 0.500000 Hf\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n0.753263 0.753263 0.000000 Os\n0.246737 0.000000 0.000000 Os\n0.000000 0.246737 0.000000 Os\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hf",
"As",
"Os"
],
"chemical_system": "As-Hf-Os",
"density": 14.748866205422527,
"density_atomic": 0.060061825832038125,
"volume": 149.84559452402175,
"volume_molar": 10.026569583217158,
"formula_full": "Hf3 As3 Os3",
"formula_reduced": "HfAsOs",
"formula_anonymous": "ABC",
"energy": -82.55781099,
"energy_per_atom": -9.173090109999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.55781099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.199000Z",
"spacegroup": 189
},
{
"id": "mp-1206348",
"created_at": "2022-09-04T14:48:28.947284Z",
"structure_string": "Cs1 As2 Ir2\n1.0\n-2.034874 2.034874 7.487278\n2.034874 -2.034874 7.487278\n2.034874 2.034874 -7.487278\nCs As Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.343203 0.343203 0.000000 As\n0.656797 0.656797 0.000000 As\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"As",
"Ir"
],
"chemical_system": "As-Cs-Ir",
"density": 8.933771643247715,
"density_atomic": 0.04031911667570632,
"volume": 124.01065331405624,
"volume_molar": 14.936192199936142,
"formula_full": "Cs1 As2 Ir2",
"formula_reduced": "Cs(AsIr)2",
"formula_anonymous": "AB2C2",
"energy": -30.22085466,
"energy_per_atom": -6.044170932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.22085466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.151000Z",
"spacegroup": 139
},
{
"id": "mp-632723",
"created_at": "2022-09-04T14:48:28.947567Z",
"structure_string": "Mg1 P1 H1 O9\n1.0\n5.338557 0.000000 0.000000\n-0.249049 5.376865 0.000000\n-0.244527 -0.211918 5.459936\nMg P H O\n1 1 1 9\ndirect\n0.979821 0.982561 0.981726 Mg\n0.522753 0.519677 0.519608 P\n0.361179 0.362571 0.364999 H\n0.455575 0.789677 0.481577 O\n0.483098 0.453114 0.786185 O\n0.794051 0.475813 0.454016 O\n0.038907 0.391861 0.954965 O\n0.958989 0.040073 0.389005 O\n0.389354 0.958457 0.040767 O\n0.571590 0.028057 0.913156 O\n0.915172 0.571614 0.032914 O\n0.020512 0.917524 0.572081 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.122017371458883,
"density_atomic": 0.07656683184837762,
"volume": 156.72582644875712,
"volume_molar": 7.865208230014553,
"formula_full": "Mg1 P1 H1 O9",
"formula_reduced": "MgPHO9",
"formula_anonymous": "ABCD9",
"energy": -63.16004824,
"energy_per_atom": -5.263337353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.71104824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0050223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.266000Z",
"spacegroup": 1
},
{
"id": "mp-1179135",
"created_at": "2022-09-04T14:48:28.949289Z",
"structure_string": "Sc1 Zn1 Cu3 Se4\n1.0\n5.777620 0.000000 0.000000\n0.000000 5.777620 0.000000\n0.000000 0.000000 5.777620\nSc Zn Cu Se\n1 1 3 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.253158 0.253158 0.253158 Se\n0.746842 0.746842 0.253158 Se\n0.253158 0.746842 0.746842 Se\n0.746842 0.253158 0.746842 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sc",
"Zn",
"Cu",
"Se"
],
"chemical_system": "Cu-Sc-Se-Zn",
"density": 5.311005520261608,
"density_atomic": 0.04666546374789949,
"volume": 192.8621142312147,
"volume_molar": 12.904919990795268,
"formula_full": "Sc1 Zn1 Cu3 Se4",
"formula_reduced": "ScZnCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -41.13710179,
"energy_per_atom": -4.570789087777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.24910179,
"band_gap": 0.8176999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.836000Z",
"spacegroup": 215
},
{
"id": "mp-1104568",
"created_at": "2022-09-04T14:48:28.953211Z",
"structure_string": "Ba9 In4 H1\n1.0\n-7.058727 7.058727 2.986004\n7.058727 -7.058727 2.986004\n7.058727 7.058727 -2.986004\nBa In H\n9 4 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.108539 0.183145 0.291684 Ba\n0.891461 0.816855 0.708316 Ba\n0.183145 0.891461 0.074607 Ba\n0.816855 0.108539 0.925393 Ba\n0.386771 0.125717 0.512488 Ba\n0.613229 0.874283 0.487512 Ba\n0.125717 0.613229 0.738946 Ba\n0.874283 0.386771 0.261054 Ba\n0.400083 0.738514 0.138597 In\n0.599917 0.261486 0.861403 In\n0.738514 0.599917 0.338431 In\n0.261486 0.400083 0.661569 In\n0.000000 0.000000 0.000000 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"In",
"H"
],
"chemical_system": "Ba-H-In",
"density": 4.73291693062985,
"density_atomic": 0.023524743015258275,
"volume": 595.1180844321881,
"volume_molar": 25.59917766623001,
"formula_full": "Ba9 In4 H1",
"formula_reduced": "Ba9In4H",
"formula_anonymous": "AB4C9",
"energy": -36.35277937,
"energy_per_atom": -2.596627097857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.17377937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.028531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.994000Z",
"spacegroup": 87
},
{
"id": "mp-1214928",
"created_at": "2022-09-04T14:48:28.956186Z",
"structure_string": "Al8 P8 N4 O32\n1.0\n6.623014 6.633708 0.000000\n-6.623014 6.633708 0.000000\n0.000000 1.616551 8.670300\nAl P N O\n8 8 4 32\ndirect\n0.549234 0.287777 0.555422 Al\n0.450766 0.712223 0.444578 Al\n0.712223 0.450766 0.944578 Al\n0.287777 0.549234 0.055422 Al\n0.804499 0.924209 0.892483 Al\n0.195501 0.075791 0.107517 Al\n0.075791 0.195501 0.607517 Al\n0.924209 0.804499 0.392483 Al\n0.419811 0.298057 0.909971 P\n0.580189 0.701943 0.090029 P\n0.701943 0.580189 0.590029 P\n0.298057 0.419811 0.409971 P\n0.793218 0.058361 0.542036 P\n0.206782 0.941639 0.457964 P\n0.941639 0.206782 0.957964 P\n0.058361 0.793218 0.042036 P\n0.429544 0.926370 0.774976 N\n0.570456 0.073630 0.225024 N\n0.073630 0.570456 0.725024 N\n0.926370 0.429544 0.274976 N\n0.560752 0.334965 0.969918 O\n0.439248 0.665035 0.030082 O\n0.665035 0.439248 0.530082 O\n0.334965 0.560752 0.469918 O\n0.782802 0.958511 0.696781 O\n0.217198 0.041489 0.303219 O\n0.041489 0.217198 0.803219 O\n0.958511 0.782802 0.196781 O\n0.648906 0.837372 0.992574 O\n0.351094 0.162628 0.007426 O\n0.162628 0.351094 0.507426 O\n0.837372 0.648906 0.492574 O\n0.174145 0.035732 0.589097 O\n0.825855 0.964268 0.410903 O\n0.964268 0.825855 0.910903 O\n0.035732 0.174145 0.089097 O\n0.575545 0.685733 0.578248 O\n0.424455 0.314267 0.421752 O\n0.314267 0.424455 0.921752 O\n0.685733 0.575545 0.078248 O\n0.826376 0.088047 0.965281 O\n0.173624 0.911953 0.034719 O\n0.911953 0.173624 0.534719 O\n0.088047 0.826376 0.465281 O\n0.451462 0.270171 0.741108 O\n0.548538 0.729829 0.258892 O\n0.729829 0.548538 0.758892 O\n0.270171 0.451462 0.241108 O\n0.349429 0.864676 0.475514 O\n0.650571 0.135324 0.524486 O\n0.135324 0.650571 0.024486 O\n0.864676 0.349429 0.975514 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Al",
"P",
"N",
"O"
],
"chemical_system": "Al-N-O-P",
"density": 2.2485644365648403,
"density_atomic": 0.06825385715147346,
"volume": 761.8617052600877,
"volume_molar": 8.823150824480539,
"formula_full": "Al8 P8 N4 O32",
"formula_reduced": "Al2P2NO8",
"formula_anonymous": "AB2C2D8",
"energy": -392.56341306,
"energy_per_atom": -7.549296405000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.57941306,
"band_gap": 3.667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0029639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.866000Z",
"spacegroup": 15
},
{
"id": "mp-25229",
"created_at": "2022-09-04T14:48:28.957510Z",
"structure_string": "Cu4 O4\n1.0\n-4.388966 4.388966 1.837482\n4.388966 -4.388966 1.837482\n4.388966 4.388966 -1.837482\nCu O\n4 4\ndirect\n0.167374 0.167374 0.334748 Cu\n0.832626 0.167374 0.000000 Cu\n0.167374 0.832626 0.000000 Cu\n0.832626 0.832626 0.665252 Cu\n0.273406 0.000000 0.273406 O\n0.000000 0.273406 0.273406 O\n0.000000 0.726594 0.726594 O\n0.726594 0.000000 0.726594 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cu",
"O"
],
"chemical_system": "Cu-O",
"density": 3.7317852266522373,
"density_atomic": 0.05650442622390379,
"volume": 141.5818287986731,
"volume_molar": 10.657821276047889,
"formula_full": "Cu4 O4",
"formula_reduced": "CuO",
"formula_anonymous": "AB",
"energy": -39.015765,
"energy_per_atom": -4.876970625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.267765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1547004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.107000Z",
"spacegroup": 139
},
{
"id": "mp-541348",
"created_at": "2022-09-04T14:48:28.961414Z",
"structure_string": "Tb4 Au10 F42\n1.0\n8.108042 0.000000 0.000000\n0.125405 9.194307 0.000000\n0.163257 0.207720 12.140075\nTb Au F\n4 10 42\ndirect\n0.671459 0.316521 0.496807 Tb\n0.328541 0.683479 0.503193 Tb\n0.666591 0.183213 0.001151 Tb\n0.333409 0.816787 0.998849 Tb\n0.173324 0.276116 0.595924 Au\n0.826676 0.723884 0.404076 Au\n0.558482 0.510368 0.791006 Au\n0.441518 0.489632 0.208994 Au\n0.834106 0.775722 0.094303 Au\n0.165894 0.224278 0.905697 Au\n0.440168 0.014662 0.294692 Au\n0.559832 0.985338 0.705308 Au\n0.022699 0.250334 0.246501 Au\n0.977301 0.749666 0.753499 Au\n0.684440 0.408890 0.675191 F\n0.315560 0.591110 0.324809 F\n0.860122 0.257835 0.125246 F\n0.139878 0.742165 0.874754 F\n0.699874 0.402791 0.896013 F\n0.300126 0.597209 0.103987 F\n0.148002 0.413816 0.834168 F\n0.851998 0.586184 0.165832 F\n0.666771 0.099741 0.818615 F\n0.333229 0.900259 0.181385 F\n0.500000 0.000000 0.000000 F\n0.529704 0.127520 0.416163 F\n0.470296 0.872480 0.583837 F\n0.931524 0.281137 0.582916 F\n0.068476 0.718863 0.417084 F\n0.500000 0.500000 0.500000 F\n0.189969 0.244348 0.359441 F\n0.810031 0.755652 0.640559 F\n0.850639 0.230157 0.363446 F\n0.149361 0.769843 0.636554 F\n0.826881 0.518261 0.459710 F\n0.173119 0.481739 0.540290 F\n0.700122 0.091313 0.598226 F\n0.299878 0.908687 0.401774 F\n0.165642 0.081811 0.659825 F\n0.834358 0.918189 0.340175 F\n0.584117 0.739032 0.390127 F\n0.415883 0.260968 0.609873 F\n0.587708 0.384504 0.311477 F\n0.412292 0.615496 0.688523 F\n0.447985 0.612551 0.913021 F\n0.552015 0.387449 0.086979 F\n0.176299 0.023651 0.970433 F\n0.823701 0.976349 0.029567 F\n0.417332 0.880547 0.811600 F\n0.582668 0.119453 0.188400 F\n0.925083 0.203468 0.902660 F\n0.074917 0.796532 0.097340 F\n0.407520 0.252783 0.906506 F\n0.592480 0.747217 0.093494 F\n0.800952 0.733169 0.862703 F\n0.199048 0.266831 0.137297 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tb",
"Au",
"F"
],
"chemical_system": "Au-F-Tb",
"density": 6.244432479767176,
"density_atomic": 0.06187734439397656,
"volume": 905.0162147141419,
"volume_molar": 9.732383991233831,
"formula_full": "Tb4 Au10 F42",
"formula_reduced": "Tb2Au5F21",
"formula_anonymous": "A2B5C21",
"energy": -256.80233822,
"energy_per_atom": -4.585756039642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.39833822,
"band_gap": 1.6596,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.887000Z",
"spacegroup": 2
}
]
}