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=10267",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10265",
"results": [
{
"id": "mp-1219627",
"created_at": "2022-09-04T14:39:24.286110Z",
"structure_string": "Rb1 As4 H3 O12\n1.0\n5.193526 0.002459 0.890834\n0.103208 6.451964 3.305883\n-0.081507 0.034099 8.060790\nRb As H O\n1 4 3 12\ndirect\n0.003089 0.994507 0.001308 Rb\n0.845157 0.688082 0.678831 As\n0.147509 0.324340 0.310653 As\n0.399937 0.880411 0.433912 As\n0.596926 0.125881 0.562597 As\n0.490722 0.657705 0.299880 H\n0.508440 0.342676 0.702539 H\n0.976864 0.499876 0.979608 H\n0.886988 0.468533 0.884703 O\n0.091364 0.534321 0.110017 O\n0.780110 0.892125 0.736114 O\n0.220226 0.110625 0.264114 O\n0.584652 0.631839 0.603803 O\n0.413829 0.368425 0.392438 O\n0.313893 0.961665 0.621949 O\n0.690103 0.034726 0.380354 O\n0.112444 0.710009 0.512825 O\n0.888689 0.287147 0.489646 O\n0.495766 0.811142 0.245589 O\n0.500293 0.189966 0.754119 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Rb",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Rb",
"density": 3.568293514148361,
"density_atomic": 0.07407737542754232,
"volume": 269.98796710289366,
"volume_molar": 8.129527706999374,
"formula_full": "Rb1 As4 H3 O12",
"formula_reduced": "RbAs4(HO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -121.78935068,
"energy_per_atom": -6.089467534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.54535068,
"band_gap": 2.7692,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.532000Z",
"spacegroup": 1
},
{
"id": "mp-1007758",
"created_at": "2022-09-04T14:39:24.390098Z",
"structure_string": "Hf2 Cd2\n1.0\n3.087870 0.000000 0.000000\n0.000000 3.087870 0.000000\n0.000000 0.000000 9.168961\nHf Cd\n2 2\ndirect\n0.000000 0.500000 0.883038 Hf\n0.500000 0.000000 0.116962 Hf\n0.000000 0.500000 0.375729 Cd\n0.500000 0.000000 0.624271 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Cd"
],
"chemical_system": "Cd-Hf",
"density": 11.050607799966917,
"density_atomic": 0.045753239540566974,
"volume": 87.42550342153176,
"volume_molar": 13.162217190458145,
"formula_full": "Hf2 Cd2",
"formula_reduced": "HfCd",
"formula_anonymous": "AB",
"energy": -22.03762019,
"energy_per_atom": -5.5094050475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.03762019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.630000Z",
"spacegroup": 129
},
{
"id": "mp-1296272",
"created_at": "2022-09-04T14:39:24.407551Z",
"structure_string": "Co4 Bi24 S8 O64\n1.0\n0.000009 -5.664922 -0.002093\n11.689814 0.000200 1.088719\n-0.065601 0.009487 22.788902\nCo Bi S O\n4 24 8 64\ndirect\n0.108163 0.000108 0.500088 Co\n0.604451 0.500049 0.749984 Co\n0.106869 0.999765 0.999895 Co\n0.651862 0.500754 0.249935 Co\n0.123679 0.653957 0.497173 Bi\n0.625004 0.153955 0.746931 Bi\n0.123537 0.653823 0.996301 Bi\n0.623424 0.154404 0.247132 Bi\n0.123250 0.346369 0.503729 Bi\n0.625215 0.846062 0.753272 Bi\n0.124444 0.346083 0.002835 Bi\n0.623843 0.845936 0.252817 Bi\n0.627190 0.521013 0.585369 Bi\n0.128417 0.021425 0.835535 Bi\n0.625843 0.521739 0.085697 Bi\n0.127082 0.020572 0.335578 Bi\n0.625279 0.478039 0.413981 Bi\n0.128060 0.978400 0.664525 Bi\n0.627437 0.478905 0.914478 Bi\n0.126287 0.979503 0.164569 Bi\n0.048668 0.338043 0.335748 Bi\n0.547213 0.839060 0.584626 Bi\n0.046940 0.339696 0.834274 Bi\n0.546528 0.839654 0.084437 Bi\n0.046644 0.660236 0.665766 Bi\n0.547637 0.160727 0.915540 Bi\n0.050191 0.662083 0.164103 Bi\n0.546875 0.160736 0.415457 Bi\n0.675368 0.849076 0.433160 S\n0.176608 0.348093 0.682884 S\n0.676391 0.848927 0.933031 S\n0.180501 0.354207 0.185351 S\n0.676755 0.150853 0.566724 S\n0.176686 0.651876 0.817210 S\n0.676676 0.151436 0.066793 S\n0.177988 0.645548 0.314827 S\n0.878760 0.500348 0.500203 O\n0.379824 0.000062 0.750088 O\n0.879159 0.499776 0.999796 O\n0.378841 0.000018 0.249946 O\n0.359390 0.500123 0.500168 O\n0.860905 0.000053 0.750038 O\n0.360051 0.500099 0.999921 O\n0.859042 0.000001 0.249820 O\n0.900396 0.878352 0.464231 O\n0.402081 0.376510 0.714121 O\n0.902876 0.877014 0.963862 O\n0.403631 0.382000 0.216834 O\n0.903203 0.122704 0.536024 O\n0.402081 0.623357 0.786072 O\n0.901186 0.122915 0.035298 O\n0.402247 0.617627 0.283938 O\n0.471214 0.865183 0.473835 O\n0.972667 0.364835 0.723491 O\n0.473487 0.866298 0.973875 O\n0.971812 0.373870 0.224919 O\n0.473659 0.132967 0.525928 O\n0.972661 0.635143 0.776591 O\n0.471650 0.135015 0.026375 O\n0.970666 0.625499 0.274725 O\n0.690366 0.729054 0.419688 O\n0.190111 0.228061 0.669362 O\n0.688277 0.728723 0.919681 O\n0.187344 0.232987 0.173264 O\n0.688242 0.271243 0.579762 O\n0.190237 0.771896 0.830760 O\n0.691062 0.271408 0.080400 O\n0.183587 0.766858 0.326667 O\n0.149645 0.429363 0.628684 O\n0.648811 0.929957 0.878756 O\n0.155096 0.433336 0.130156 O\n0.646701 0.930109 0.378879 O\n0.151176 0.566663 0.370022 O\n0.649416 0.070227 0.621143 O\n0.149768 0.570613 0.871448 O\n0.650264 0.070062 0.120976 O\n0.699861 0.585095 0.677401 O\n0.200857 0.085469 0.927246 O\n0.698534 0.588460 0.176124 O\n0.199883 0.085284 0.427046 O\n0.696259 0.410856 0.323905 O\n0.199994 0.914079 0.572908 O\n0.700052 0.414911 0.822625 O\n0.199003 0.914536 0.072853 O\n0.889159 0.665683 0.574552 O\n0.390035 0.165988 0.824294 O\n0.887804 0.666332 0.073509 O\n0.388228 0.165180 0.324311 O\n0.887236 0.333638 0.426539 O\n0.390056 0.834066 0.675893 O\n0.889633 0.334371 0.925475 O\n0.388560 0.834888 0.175578 O\n0.384158 0.671313 0.573867 O\n0.884747 0.171742 0.823719 O\n0.382435 0.671886 0.073445 O\n0.884449 0.170522 0.323712 O\n0.381623 0.328197 0.426559 O\n0.884634 0.828208 0.676488 O\n0.384523 0.328604 0.926209 O\n0.884539 0.829252 0.176240 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Co",
"Bi",
"S",
"O"
],
"chemical_system": "Bi-Co-O-S",
"density": 7.185168600258431,
"density_atomic": 0.0662458553833913,
"volume": 1509.528398739211,
"volume_molar": 9.090592498424936,
"formula_full": "Co4 Bi24 S8 O64",
"formula_reduced": "CoBi6(SO8)2",
"formula_anonymous": "AB2C6D16",
"energy": -648.29023579,
"energy_per_atom": -6.4829023579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.77023579,
"band_gap": 1.9022999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0681747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.323000Z",
"spacegroup": 3
},
{
"id": "mp-1207076",
"created_at": "2022-09-04T14:39:24.412730Z",
"structure_string": "Lu2 Fe4 Si2 C2\n1.0\n3.656103 0.000000 0.000000\n-1.828052 5.213697 0.000000\n0.000000 0.000000 6.716926\nLu Fe Si C\n2 4 2 2\ndirect\n0.453224 0.906448 0.250000 Lu\n0.546776 0.093552 0.750000 Lu\n0.165271 0.330543 0.061330 Fe\n0.834729 0.669458 0.938670 Fe\n0.834729 0.669458 0.561330 Fe\n0.165271 0.330543 0.438670 Fe\n0.732585 0.465171 0.250000 Si\n0.267415 0.534829 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Lu",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Lu-Si",
"density": 8.475477369731424,
"density_atomic": 0.07810255224180775,
"volume": 128.03678897764715,
"volume_molar": 7.710555656818077,
"formula_full": "Lu2 Fe4 Si2 C2",
"formula_reduced": "LuFe2SiC",
"formula_anonymous": "ABCD2",
"energy": -77.50559797000001,
"energy_per_atom": -7.750559797000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.64759797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8574735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.468000Z",
"spacegroup": 63
},
{
"id": "mp-1520664",
"created_at": "2022-09-04T14:39:24.443407Z",
"structure_string": "Sr1 Sm1 Hf1 Cr1 O6\n1.0\n0.000000 -4.008193 -4.008193\n4.008193 -0.000000 -4.008193\n4.008193 -4.008193 0.000000\nSr Sm Hf Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Hf\n0.000000 -0.000000 -0.000000 Cr\n0.754357 0.245643 0.245643 O\n0.245643 0.754357 0.754357 O\n0.754357 0.245643 0.754357 O\n0.245643 0.754357 0.245643 O\n0.754357 0.754357 0.245643 O\n0.245643 0.245643 0.754357 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Hf",
"Cr",
"O"
],
"chemical_system": "Cr-Hf-O-Sm-Sr",
"density": 7.277937487955328,
"density_atomic": 0.0776469012735019,
"volume": 128.78814010589036,
"volume_molar": 7.75580307936273,
"formula_full": "Sr1 Sm1 Hf1 Cr1 O6",
"formula_reduced": "SrSmHfCrO6",
"formula_anonymous": "ABCDE6",
"energy": -88.94862669999998,
"energy_per_atom": -8.894862669999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.8276267,
"band_gap": 2.6321000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.711000Z",
"spacegroup": 216
},
{
"id": "mp-1048428",
"created_at": "2022-09-04T14:39:24.504290Z",
"structure_string": "Sr3 Cr2 Cu2 S2 O5\n1.0\n3.972936 0.000039 -0.000557\n0.000039 3.972925 -0.000585\n1.984629 1.984534 13.041424\nSr Cr Cu S O\n3 2 2 2 5\ndirect\n0.500001 0.499990 0.999994 Sr\n0.358545 0.358575 0.283055 Sr\n0.641457 0.641452 0.716939 Sr\n0.072708 0.072720 0.854258 Cr\n0.927271 0.927226 0.145812 Cr\n0.249815 0.750179 0.500001 Cu\n0.750182 0.249812 0.500012 Cu\n0.802716 0.802722 0.393356 S\n0.197266 0.197264 0.606674 S\n0.000050 0.000053 0.999902 O\n0.918043 0.418108 0.163963 O\n0.418118 0.918053 0.163964 O\n0.081949 0.581888 0.836034 O\n0.581879 0.081957 0.836037 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"Cr",
"Cu",
"S",
"O"
],
"chemical_system": "Cr-Cu-O-S-Sr",
"density": 5.1469777806267825,
"density_atomic": 0.06800832661297632,
"volume": 205.85714569440285,
"volume_molar": 8.855005055882298,
"formula_full": "Sr3 Cr2 Cu2 S2 O5",
"formula_reduced": "Sr3Cr2Cu2S2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy": -95.72409307,
"energy_per_atom": -6.837435219285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.28509307,
"band_gap": 0.1511999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.618000Z",
"spacegroup": 139
},
{
"id": "mp-769466",
"created_at": "2022-09-04T14:39:24.519989Z",
"structure_string": "Y2 Ge2 O7\n1.0\n4.621027 3.529050 0.000000\n-4.621027 3.529050 0.000000\n0.000000 1.064013 4.902452\nY Ge O\n2 2 7\ndirect\n0.306267 0.693733 0.000000 Y\n0.693733 0.306267 0.000000 Y\n0.771227 0.771227 0.409210 Ge\n0.228773 0.228773 0.590790 Ge\n0.918001 0.602055 0.212809 O\n0.602055 0.918001 0.212809 O\n0.602196 0.602196 0.723671 O\n0.000000 0.000000 0.500000 O\n0.397804 0.397804 0.276329 O\n0.081999 0.397945 0.787191 O\n0.397945 0.081999 0.787191 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Y",
"Ge",
"O"
],
"chemical_system": "Ge-O-Y",
"density": 4.518414204178715,
"density_atomic": 0.06879438962242325,
"volume": 159.89675990110965,
"volume_molar": 8.753825410840054,
"formula_full": "Y2 Ge2 O7",
"formula_reduced": "Y2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -90.22720445,
"energy_per_atom": -8.202473131818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.41820445,
"band_gap": 3.8961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.726000Z",
"spacegroup": 12
},
{
"id": "mp-1376614",
"created_at": "2022-09-04T14:39:24.524052Z",
"structure_string": "Li5 Cu2 Ni3 O10\n1.0\n5.033986 0.000000 0.000000\n-0.998116 5.032392 0.000000\n-1.709843 -2.609682 6.995956\nLi Cu Ni O\n5 2 3 10\ndirect\n0.800227 0.496217 0.404337 Li\n0.600457 0.503272 0.784313 Li\n0.000000 0.000000 0.500000 Li\n0.399543 0.496728 0.215687 Li\n0.199773 0.503783 0.595663 Li\n0.401798 0.001835 0.696154 Cu\n0.598202 0.998165 0.303846 Cu\n0.000000 0.500000 0.000000 Ni\n0.800652 0.999315 0.897547 Ni\n0.199348 0.000685 0.102453 Ni\n0.181832 0.257210 0.863104 O\n0.399339 0.769748 0.932191 O\n0.602756 0.768016 0.529999 O\n0.981486 0.241401 0.239555 O\n0.767755 0.232996 0.661841 O\n0.232245 0.767004 0.338159 O\n0.018514 0.758599 0.760445 O\n0.397244 0.231984 0.470001 O\n0.600661 0.230252 0.067809 O\n0.818168 0.742790 0.136896 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 4.664795034010372,
"density_atomic": 0.11284867379783149,
"volume": 177.22848950648742,
"volume_molar": 5.336474552451251,
"formula_full": "Li5 Cu2 Ni3 O10",
"formula_reduced": "Li5Cu2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -92.24048426,
"energy_per_atom": -4.612024213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.74748426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3344296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.719000Z",
"spacegroup": 2
},
{
"id": "mp-1110597",
"created_at": "2022-09-04T14:39:24.292644Z",
"structure_string": "Rb2 V1 Ag1 F6\n1.0\n6.245713 0.000000 0.000000\n3.122857 5.408946 0.000000\n3.122857 1.802982 5.099603\nRb V Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ag\n0.222533 0.777467 0.222533 F\n0.777467 0.777467 0.222533 F\n0.777467 0.222533 0.777467 F\n0.777467 0.222533 0.222533 F\n0.222533 0.777467 0.777467 F\n0.222533 0.222533 0.777467 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"V",
"Ag",
"F"
],
"chemical_system": "Ag-F-Rb-V",
"density": 4.277031504802967,
"density_atomic": 0.05804555425967411,
"volume": 172.27848243577344,
"volume_molar": 10.374852711474153,
"formula_full": "Rb2 V1 Ag1 F6",
"formula_reduced": "Rb2VAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.4361476,
"energy_per_atom": -5.24361476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.96414759999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.349000Z",
"spacegroup": 225
},
{
"id": "mp-758943",
"created_at": "2022-09-04T14:39:24.293803Z",
"structure_string": "Ti3 Fe2 P6 W1 O24\n1.0\n7.437100 -4.372747 0.000000\n7.437100 4.372747 0.000000\n4.866082 0.000000 7.124087\nTi Fe P W O\n3 2 6 1 24\ndirect\n0.644905 0.644905 0.644905 Ti\n0.856104 0.856104 0.856104 Ti\n0.355190 0.355190 0.355190 Ti\n0.997868 0.997868 0.997868 Fe\n0.501160 0.501160 0.501160 Fe\n0.953708 0.251207 0.547750 P\n0.547750 0.953708 0.251207 P\n0.251207 0.547750 0.953708 P\n0.742945 0.462048 0.043714 P\n0.462048 0.043714 0.742945 P\n0.043714 0.742945 0.462048 P\n0.139699 0.139699 0.139699 W\n0.498886 0.117698 0.314039 O\n0.314039 0.498886 0.117698 O\n0.117698 0.314039 0.498886 O\n0.942393 0.090665 0.741745 O\n0.982781 0.188594 0.397335 O\n0.759788 0.412740 0.568000 O\n0.741745 0.942393 0.090665 O\n0.568000 0.759788 0.412740 O\n0.814113 0.616602 0.999920 O\n0.412740 0.568000 0.759788 O\n0.896063 0.265794 0.051958 O\n0.616602 0.999920 0.814113 O\n0.397335 0.982781 0.188594 O\n0.090665 0.741745 0.942393 O\n0.584884 0.448989 0.238599 O\n0.188594 0.397335 0.982781 O\n0.448989 0.238599 0.584884 O\n0.265794 0.051958 0.896063 O\n0.238599 0.584884 0.448989 O\n0.999920 0.814113 0.616602 O\n0.051958 0.896063 0.265794 O\n0.886176 0.672930 0.513012 O\n0.672930 0.513012 0.886176 O\n0.513012 0.886176 0.672930 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"P",
"W",
"O"
],
"chemical_system": "Fe-O-P-Ti-W",
"density": 3.6158092246688307,
"density_atomic": 0.07769361318738634,
"volume": 463.35855063366586,
"volume_molar": 7.751140039626454,
"formula_full": "Ti3 Fe2 P6 W1 O24",
"formula_reduced": "Ti3Fe2P6WO24",
"formula_anonymous": "AB2C3D6E24",
"energy": -303.08640851,
"energy_per_atom": -8.419066903055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.64840851,
"band_gap": 0.0751999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.635000Z",
"spacegroup": 146
},
{
"id": "mp-1210802",
"created_at": "2022-09-04T14:39:24.295206Z",
"structure_string": "Tb12 Ga60 Ru16\n1.0\n8.809108 0.000000 0.000000\n0.000000 9.682026 0.000000\n0.000000 0.000000 17.824223\nTb Ga Ru\n12 60 16\ndirect\n0.375671 0.250000 0.168058 Tb\n0.624329 0.750000 0.831942 Tb\n0.124329 0.750000 0.668058 Tb\n0.875671 0.250000 0.331942 Tb\n0.375323 0.250000 0.748335 Tb\n0.624677 0.750000 0.251665 Tb\n0.124677 0.750000 0.248335 Tb\n0.875323 0.250000 0.751665 Tb\n0.125765 0.250000 0.524593 Tb\n0.874235 0.750000 0.475407 Tb\n0.374235 0.750000 0.024593 Tb\n0.625765 0.250000 0.975407 Tb\n0.126474 0.060496 0.252800 Ga\n0.873526 0.939504 0.747200 Ga\n0.373526 0.939504 0.752800 Ga\n0.873526 0.560496 0.747200 Ga\n0.626474 0.060496 0.247200 Ga\n0.126474 0.439504 0.252800 Ga\n0.626474 0.439504 0.247200 Ga\n0.373526 0.560496 0.752800 Ga\n0.007518 0.250000 0.168379 Ga\n0.992482 0.750000 0.831621 Ga\n0.492482 0.750000 0.668379 Ga\n0.507518 0.250000 0.331621 Ga\n0.132825 0.250000 0.041788 Ga\n0.867175 0.750000 0.958212 Ga\n0.367175 0.750000 0.541788 Ga\n0.632825 0.250000 0.458212 Ga\n0.374465 0.577289 0.331573 Ga\n0.625535 0.422711 0.668427 Ga\n0.125535 0.422711 0.831573 Ga\n0.625535 0.077289 0.668427 Ga\n0.874465 0.577289 0.168427 Ga\n0.374465 0.922711 0.331573 Ga\n0.874465 0.922711 0.168427 Ga\n0.125535 0.077289 0.831573 Ga\n0.221343 0.250000 0.359161 Ga\n0.778657 0.750000 0.640839 Ga\n0.278657 0.750000 0.859161 Ga\n0.721343 0.250000 0.140839 Ga\n0.124133 0.086852 0.671788 Ga\n0.875867 0.913148 0.328212 Ga\n0.375867 0.913148 0.171788 Ga\n0.875867 0.586852 0.328212 Ga\n0.624133 0.086852 0.828212 Ga\n0.124133 0.413148 0.671788 Ga\n0.624133 0.413148 0.828212 Ga\n0.375867 0.586852 0.171788 Ga\n0.377518 0.061218 0.465264 Ga\n0.622482 0.938782 0.534736 Ga\n0.122482 0.938782 0.965264 Ga\n0.622482 0.561218 0.534736 Ga\n0.877518 0.061218 0.034736 Ga\n0.377518 0.438782 0.465264 Ga\n0.877518 0.438782 0.034736 Ga\n0.122482 0.561218 0.965264 Ga\n0.451039 0.250000 0.577627 Ga\n0.548961 0.750000 0.422373 Ga\n0.048961 0.750000 0.077627 Ga\n0.951039 0.250000 0.922373 Ga\n0.304522 0.250000 0.918129 Ga\n0.695478 0.750000 0.081871 Ga\n0.195478 0.750000 0.418129 Ga\n0.804522 0.250000 0.581871 Ga\n0.373707 0.068641 0.032912 Ga\n0.626293 0.931359 0.967088 Ga\n0.126293 0.931359 0.532912 Ga\n0.626293 0.568641 0.967088 Ga\n0.873707 0.068641 0.467088 Ga\n0.373707 0.431359 0.032912 Ga\n0.873707 0.431359 0.467088 Ga\n0.126293 0.568641 0.532912 Ga\n0.117823 0.003781 0.390220 Ru\n0.882177 0.996219 0.609780 Ru\n0.382177 0.996219 0.890220 Ru\n0.882177 0.503781 0.609780 Ru\n0.617823 0.003781 0.109780 Ru\n0.117823 0.496219 0.390220 Ru\n0.617823 0.496219 0.109780 Ru\n0.382177 0.503781 0.890220 Ru\n0.130185 0.004808 0.113353 Ru\n0.869815 0.995192 0.886647 Ru\n0.369815 0.995192 0.613353 Ru\n0.869815 0.504808 0.886647 Ru\n0.630185 0.004808 0.386647 Ru\n0.130185 0.495192 0.113353 Ru\n0.630185 0.495192 0.386647 Ru\n0.369815 0.504808 0.613353 Ru\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru-Tb",
"density": 8.418984619702982,
"density_atomic": 0.057886046093557436,
"volume": 1520.2282059094405,
"volume_molar": 10.403441185578313,
"formula_full": "Tb12 Ga60 Ru16",
"formula_reduced": "Tb3Ga15Ru4",
"formula_anonymous": "A3B4C15",
"energy": -431.65589764999993,
"energy_per_atom": -4.905180655113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.65589764999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2805825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.853000Z",
"spacegroup": 62
},
{
"id": "mp-1209022",
"created_at": "2022-09-04T14:39:24.297110Z",
"structure_string": "Yb6 Np1 O12\n1.0\n-0.955411 -2.738843 -9.253271\n-3.272106 -8.282543 -2.564677\n-2.922074 8.437193 1.588154\nYb Np O\n6 1 12\ndirect\n0.067246 0.827788 0.238906 Yb\n0.932754 0.172212 0.761094 Yb\n0.671685 0.901803 0.111290 Yb\n0.328315 0.098197 0.888710 Yb\n0.857930 0.576653 0.654927 Yb\n0.142070 0.423347 0.345073 Yb\n0.000000 0.000000 0.000000 Np\n0.969248 0.755654 0.659980 O\n0.030752 0.244346 0.340020 O\n0.168146 0.735601 0.968814 O\n0.831854 0.264399 0.031186 O\n0.843702 0.939035 0.041427 O\n0.156298 0.060965 0.958573 O\n0.593973 0.804867 0.775411 O\n0.406027 0.195133 0.224589 O\n0.853324 0.499821 0.837470 O\n0.146676 0.500179 0.162530 O\n0.840725 0.973244 0.401734 O\n0.159275 0.026756 0.598266 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Yb",
"Np",
"O"
],
"chemical_system": "Np-O-Yb",
"density": 5.581107053645322,
"density_atomic": 0.043523702129656824,
"volume": 436.54374674744173,
"volume_molar": 13.83646258321519,
"formula_full": "Yb6 Np1 O12",
"formula_reduced": "Yb6NpO12",
"formula_anonymous": "AB6C12",
"energy": -133.40085574,
"energy_per_atom": -7.0210976705263155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.15685574,
"band_gap": 0.0942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0017924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.546000Z",
"spacegroup": 2
}
]
}