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=12111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12109",
"results": [
{
"id": "mp-647152",
"created_at": "2022-09-04T14:40:08.366734Z",
"structure_string": "Cs4 Er52 Co8 I96\n1.0\n18.398983 0.000000 0.000000\n0.000000 18.398983 0.000000\n0.000000 0.000000 18.398983\nCs Er Co I\n4 52 8 96\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.189148 0.829808 0.668671 Er\n0.329808 0.831329 0.810852 Er\n0.310852 0.170192 0.168671 Er\n0.168671 0.189148 0.670192 Er\n0.329426 0.528478 0.172363 Er\n0.810852 0.170192 0.331329 Er\n0.170192 0.331329 0.810852 Er\n0.827637 0.829426 0.971522 Er\n0.170574 0.471522 0.672363 Er\n0.689148 0.829808 0.831329 Er\n0.831329 0.810852 0.329808 Er\n0.471522 0.672363 0.170574 Er\n0.971522 0.827637 0.829426 Er\n0.327637 0.829426 0.528478 Er\n0.172363 0.329426 0.528478 Er\n0.168671 0.310852 0.170192 Er\n0.327637 0.670574 0.028478 Er\n0.170192 0.168671 0.310852 Er\n0.170574 0.028478 0.172363 Er\n0.331329 0.810852 0.170192 Er\n0.689148 0.670192 0.331329 Er\n0.028478 0.327637 0.670574 Er\n0.672363 0.329426 0.971522 Er\n0.670574 0.471522 0.827637 Er\n0.672363 0.170574 0.471522 Er\n0.000000 0.500000 0.500000 Er\n0.310852 0.329808 0.668671 Er\n0.670192 0.168671 0.189148 Er\n0.172363 0.170574 0.028478 Er\n0.971522 0.672363 0.329426 Er\n0.810852 0.329808 0.831329 Er\n0.827637 0.670574 0.471522 Er\n0.829426 0.971522 0.827637 Er\n0.471522 0.827637 0.670574 Er\n0.500000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.189148 0.670192 0.168671 Er\n0.668671 0.189148 0.829808 Er\n0.028478 0.172363 0.170574 Er\n0.829426 0.528478 0.327637 Er\n0.829808 0.831329 0.689148 Er\n0.329426 0.971522 0.672363 Er\n0.329808 0.668671 0.310852 Er\n0.670574 0.028478 0.327637 Er\n0.528478 0.172363 0.329426 Er\n0.668671 0.310852 0.329808 Er\n0.528478 0.327637 0.829426 Er\n0.829808 0.668671 0.189148 Er\n0.670192 0.331329 0.689148 Er\n0.500000 0.500000 0.000000 Er\n0.331329 0.689148 0.670192 Er\n0.831329 0.689148 0.829808 Er\n0.669645 0.330355 0.830355 Co\n0.830355 0.669645 0.330355 Co\n0.830355 0.830355 0.830355 Co\n0.669645 0.169645 0.330355 Co\n0.330355 0.830355 0.669645 Co\n0.330355 0.669645 0.169645 Co\n0.169645 0.330355 0.669645 Co\n0.169645 0.169645 0.169645 Co\n0.166563 0.166124 0.496792 I\n0.166124 0.003208 0.666563 I\n0.668051 0.659317 0.831423 I\n0.164049 0.004859 0.334962 I\n0.833876 0.503208 0.833437 I\n0.995141 0.834962 0.335951 I\n0.498105 0.836483 0.500551 I\n0.000551 0.001895 0.163517 I\n0.001895 0.336483 0.500551 I\n0.004859 0.165038 0.664049 I\n0.999449 0.998105 0.836483 I\n0.333437 0.833876 0.996792 I\n0.663517 0.499449 0.998105 I\n0.168051 0.659317 0.668577 I\n0.503208 0.833437 0.833876 I\n0.503208 0.666563 0.333876 I\n0.998105 0.836483 0.999449 I\n0.666563 0.166124 0.003208 I\n0.831423 0.668051 0.659317 I\n0.664049 0.004859 0.165038 I\n0.840683 0.331423 0.668051 I\n0.335951 0.995141 0.834962 I\n0.004859 0.334962 0.164049 I\n0.504859 0.165038 0.835951 I\n0.331949 0.159317 0.668577 I\n0.666563 0.333876 0.503208 I\n0.168577 0.168051 0.840683 I\n0.836483 0.500551 0.498105 I\n0.499449 0.998105 0.663517 I\n0.000551 0.498105 0.663517 I\n0.499449 0.501895 0.163517 I\n0.159317 0.668577 0.331949 I\n0.998105 0.663517 0.499449 I\n0.668577 0.331949 0.159317 I\n0.999449 0.501895 0.336483 I\n0.840683 0.168577 0.168051 I\n0.333876 0.503208 0.666563 I\n0.666124 0.496792 0.333437 I\n0.666124 0.003208 0.833437 I\n0.003208 0.666563 0.166124 I\n0.668577 0.168051 0.659317 I\n0.834962 0.335951 0.995141 I\n0.164049 0.495141 0.834962 I\n0.333876 0.996792 0.166563 I\n0.834962 0.164049 0.495141 I\n0.831949 0.159317 0.831423 I\n0.001895 0.163517 0.000551 I\n0.995141 0.665038 0.835951 I\n0.165038 0.835951 0.504859 I\n0.496792 0.166563 0.166124 I\n0.166563 0.333876 0.996792 I\n0.835951 0.504859 0.165038 I\n0.833437 0.833876 0.503208 I\n0.163517 0.499449 0.501895 I\n0.668051 0.840683 0.331423 I\n0.501895 0.163517 0.499449 I\n0.159317 0.831423 0.831949 I\n0.495141 0.834962 0.164049 I\n0.334962 0.164049 0.004859 I\n0.835951 0.995141 0.665038 I\n0.165038 0.664049 0.004859 I\n0.663517 0.000551 0.498105 I\n0.664049 0.495141 0.665038 I\n0.504859 0.334962 0.335951 I\n0.003208 0.833437 0.666124 I\n0.665038 0.835951 0.995141 I\n0.498105 0.663517 0.000551 I\n0.333437 0.666124 0.496792 I\n0.334962 0.335951 0.504859 I\n0.495141 0.665038 0.664049 I\n0.833876 0.996792 0.333437 I\n0.996792 0.333437 0.833876 I\n0.996792 0.166563 0.333876 I\n0.166124 0.496792 0.166563 I\n0.831949 0.340683 0.331423 I\n0.168051 0.840683 0.168577 I\n0.836483 0.999449 0.998105 I\n0.331949 0.340683 0.168577 I\n0.831423 0.831949 0.159317 I\n0.163517 0.000551 0.001895 I\n0.659317 0.668577 0.168051 I\n0.340683 0.331423 0.831949 I\n0.500551 0.498105 0.836483 I\n0.496792 0.333437 0.666124 I\n0.665038 0.664049 0.495141 I\n0.336483 0.500551 0.001895 I\n0.336483 0.999449 0.501895 I\n0.659317 0.831423 0.668051 I\n0.500551 0.001895 0.336483 I\n0.331423 0.831949 0.340683 I\n0.833437 0.666124 0.003208 I\n0.501895 0.336483 0.999449 I\n0.340683 0.168577 0.331949 I\n0.168577 0.331949 0.340683 I\n0.331423 0.668051 0.840683 I\n0.335951 0.504859 0.334962 I\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Er",
"Co",
"I"
],
"chemical_system": "Co-Cs-Er-I",
"density": 5.834211029676938,
"density_atomic": 0.025688487136025485,
"volume": 6228.471110531702,
"volume_molar": 23.442956092009645,
"formula_full": "Cs4 Er52 Co8 I96",
"formula_reduced": "CsEr13(CoI12)2",
"formula_anonymous": "AB2C13D24",
"energy": -675.63979454,
"energy_per_atom": -4.222748715875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.25579454,
"band_gap": 0.5263,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.250065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.740000Z",
"spacegroup": 205
},
{
"id": "mp-19441",
"created_at": "2022-09-04T14:40:08.474117Z",
"structure_string": "Ca4 Cr4 Si16 O40\n1.0\n7.478860 0.000000 0.000000\n0.000000 7.478860 0.000000\n0.000000 0.000000 15.399599\nCa Cr Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.080597 Cr\n0.000000 0.500000 0.419403 Cr\n0.000000 0.500000 0.919403 Cr\n0.500000 0.000000 0.580597 Cr\n0.170232 0.251982 0.648312 Si\n0.829768 0.748018 0.648312 Si\n0.251982 0.170232 0.851688 Si\n0.751982 0.329768 0.648312 Si\n0.248018 0.670232 0.648312 Si\n0.329768 0.751982 0.851688 Si\n0.670232 0.248018 0.851688 Si\n0.748018 0.829768 0.851688 Si\n0.329768 0.248018 0.351688 Si\n0.670232 0.751982 0.351688 Si\n0.248018 0.329768 0.148312 Si\n0.748018 0.170232 0.351688 Si\n0.251982 0.829768 0.351688 Si\n0.170232 0.748018 0.148312 Si\n0.829768 0.251982 0.148312 Si\n0.751982 0.670232 0.148312 Si\n0.247768 0.104800 0.582348 O\n0.752232 0.895200 0.582348 O\n0.104800 0.247768 0.917652 O\n0.604800 0.252232 0.582348 O\n0.395200 0.747768 0.582348 O\n0.252232 0.604800 0.917652 O\n0.747768 0.395200 0.917652 O\n0.895200 0.752232 0.917652 O\n0.252232 0.395200 0.417652 O\n0.747768 0.604800 0.417652 O\n0.395200 0.252232 0.082348 O\n0.895200 0.247768 0.417652 O\n0.104800 0.752232 0.417652 O\n0.247768 0.895200 0.082348 O\n0.752232 0.104800 0.082348 O\n0.251557 0.046664 0.371677 O\n0.604800 0.747768 0.082348 O\n0.751557 0.546664 0.628323 O\n0.453336 0.248443 0.871677 O\n0.953336 0.251557 0.628323 O\n0.046664 0.748443 0.628323 O\n0.251557 0.953336 0.871677 O\n0.748443 0.046664 0.871677 O\n0.546664 0.751557 0.871677 O\n0.706347 0.706347 0.250000 O\n0.793653 0.206347 0.250000 O\n0.206347 0.793653 0.250000 O\n0.293653 0.293653 0.250000 O\n0.793653 0.793653 0.750000 O\n0.706347 0.293653 0.750000 O\n0.293653 0.706347 0.750000 O\n0.206347 0.206347 0.750000 O\n0.953336 0.748443 0.128323 O\n0.751557 0.453336 0.128323 O\n0.248443 0.546664 0.128323 O\n0.453336 0.751557 0.371677 O\n0.546664 0.248443 0.371677 O\n0.046664 0.251557 0.128323 O\n0.748443 0.953336 0.371677 O\n0.248443 0.453336 0.628323 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-O-Si",
"density": 2.8100838238607833,
"density_atomic": 0.07430187183302246,
"volume": 861.3511129817333,
"volume_molar": 8.104965072122909,
"formula_full": "Ca4 Cr4 Si16 O40",
"formula_reduced": "CaCr(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -533.77455433,
"energy_per_atom": -8.34022741140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.29855433,
"band_gap": 3.3907000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.1216149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.712000Z",
"spacegroup": 130
},
{
"id": "mp-1025396",
"created_at": "2022-09-04T14:40:10.345998Z",
"structure_string": "Nb1 Tl3 Se4\n1.0\n-4.038190 4.038190 4.038190\n4.038190 -4.038190 4.038190\n4.038190 4.038190 -4.038190\nNb Tl Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.653345 0.653345 0.653345 Se\n0.346655 0.000000 0.000000 Se\n0.000000 0.346655 0.000000 Se\n0.000000 0.000000 0.346655 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"Se"
],
"chemical_system": "Nb-Se-Tl",
"density": 6.44222186328496,
"density_atomic": 0.030371745266561542,
"volume": 263.4027096496091,
"volume_molar": 19.828102425941957,
"formula_full": "Nb1 Tl3 Se4",
"formula_reduced": "NbTl3Se4",
"formula_anonymous": "AB3C4",
"energy": -37.76546747,
"energy_per_atom": -4.72068343375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.87746747,
"band_gap": 2.1041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.794000Z",
"spacegroup": 217
},
{
"id": "mp-867660",
"created_at": "2022-09-04T14:40:09.742060Z",
"structure_string": "Li12 Co4 O12\n1.0\n8.738797 0.000000 0.000000\n0.000000 8.738797 0.000000\n0.000000 0.000000 3.623566\nLi Co O\n12 4 12\ndirect\n0.357266 0.104028 0.500000 Li\n0.604028 0.142734 0.000000 Li\n0.164822 0.164822 0.000000 Li\n0.664822 0.335178 0.500000 Li\n0.104028 0.357266 0.500000 Li\n0.857266 0.395972 0.000000 Li\n0.142734 0.604028 0.000000 Li\n0.895972 0.642734 0.500000 Li\n0.335178 0.664822 0.500000 Li\n0.835178 0.835178 0.000000 Li\n0.395972 0.857266 0.000000 Li\n0.642734 0.895972 0.500000 Li\n0.884699 0.115301 0.500000 Co\n0.384699 0.384699 0.000000 Co\n0.615301 0.615301 0.000000 Co\n0.115301 0.884699 0.500000 Co\n0.099287 0.099287 0.500000 O\n0.678668 0.111321 0.500000 O\n0.388679 0.178668 0.000000 O\n0.888679 0.321332 0.500000 O\n0.178668 0.388679 0.000000 O\n0.599287 0.400713 0.000000 O\n0.400713 0.599287 0.000000 O\n0.821332 0.611321 0.000000 O\n0.111321 0.678668 0.500000 O\n0.611321 0.821332 0.000000 O\n0.321332 0.888679 0.500000 O\n0.900713 0.900713 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.0665175927012696,
"density_atomic": 0.1011855632430621,
"volume": 276.7193174854403,
"volume_molar": 5.951581003244466,
"formula_full": "Li12 Co4 O12",
"formula_reduced": "Li3CoO3",
"formula_anonymous": "AB3C3",
"energy": -157.23547256,
"energy_per_atom": -5.615552591428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.43947256,
"band_gap": 1.2076000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.232833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.913000Z",
"spacegroup": 136
},
{
"id": "mp-699482",
"created_at": "2022-09-04T14:40:16.172908Z",
"structure_string": "Na4 H40 C2 O26\n1.0\n4.453496 6.392407 0.000000\n-4.453496 6.392407 0.000000\n0.000000 5.498758 11.343102\nNa H C O\n4 40 2 26\ndirect\n0.834064 0.897921 0.627855 Na\n0.897921 0.834064 0.127855 Na\n0.166601 0.096949 0.374067 Na\n0.096949 0.166601 0.874067 Na\n0.429572 0.937790 0.180347 H\n0.937790 0.429572 0.680347 H\n0.379681 0.162770 0.128520 H\n0.162770 0.379681 0.628520 H\n0.619438 0.846432 0.879120 H\n0.846432 0.619438 0.379120 H\n0.568214 0.067527 0.812352 H\n0.067527 0.568214 0.312352 H\n0.849895 0.303383 0.520477 H\n0.303383 0.849895 0.020477 H\n0.992581 0.213612 0.597686 H\n0.213612 0.992581 0.097686 H\n0.023183 0.769163 0.401898 H\n0.769163 0.023183 0.901898 H\n0.168047 0.701166 0.478629 H\n0.701166 0.168047 0.978629 H\n0.363994 0.405159 0.349103 H\n0.405159 0.363994 0.849103 H\n0.366726 0.388295 0.227213 H\n0.388295 0.366726 0.727213 H\n0.681626 0.596511 0.617200 H\n0.596511 0.681626 0.117200 H\n0.634099 0.587866 0.752637 H\n0.587866 0.634099 0.252637 H\n0.204542 0.664334 0.659542 H\n0.664334 0.204542 0.159542 H\n0.149463 0.808236 0.736351 H\n0.808236 0.149463 0.236351 H\n0.775801 0.342131 0.328241 H\n0.342131 0.775801 0.828241 H\n0.956667 0.363409 0.217302 H\n0.363409 0.956667 0.717302 H\n0.542546 0.811651 0.439709 H\n0.811651 0.542546 0.939709 H\n0.570187 0.003917 0.340949 H\n0.003917 0.570187 0.840949 H\n0.483840 0.193406 0.563445 H\n0.193406 0.483840 0.063445 H\n0.511830 0.015313 0.522210 H\n0.015313 0.511831 0.022210 H\n0.514621 0.502695 0.485584 C\n0.502695 0.514621 0.985584 C\n0.322160 0.054837 0.176278 O\n0.054837 0.322160 0.676278 O\n0.675444 0.952829 0.822522 O\n0.952829 0.675444 0.322522 O\n0.939792 0.183796 0.547031 O\n0.183796 0.939792 0.047031 O\n0.068731 0.809737 0.451794 O\n0.809737 0.068731 0.951794 O\n0.285978 0.386699 0.308507 O\n0.386699 0.285978 0.808507 O\n0.730938 0.609678 0.675868 O\n0.609678 0.730938 0.175868 O\n0.096331 0.731892 0.712383 O\n0.731892 0.096331 0.212383 O\n0.899256 0.269499 0.287088 O\n0.269499 0.899256 0.787088 O\n0.484005 0.949677 0.417733 O\n0.949677 0.484005 0.917733 O\n0.525029 0.054367 0.586213 O\n0.054367 0.525029 0.086213 O\n0.648616 0.557583 0.494107 O\n0.557583 0.648616 0.994107 O\n0.535740 0.456495 0.391768 O\n0.456495 0.535740 0.891768 O\n0.360014 0.493039 0.571998 O\n0.493039 0.360014 0.071998 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.471405000894842,
"density_atomic": 0.11148210960727668,
"volume": 645.8435371705632,
"volume_molar": 5.401889846913088,
"formula_full": "Na4 H40 C2 O26",
"formula_reduced": "Na2H20CO13",
"formula_anonymous": "AB2C13D20",
"energy": -388.90421541,
"energy_per_atom": -5.40144743625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.04221541,
"band_gap": 5.2775,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.320000Z",
"spacegroup": 9
},
{
"id": "mp-1214622",
"created_at": "2022-09-04T14:40:08.427685Z",
"structure_string": "Ba2 Sm1 Ta1 O6\n1.0\n0.000000 4.323597 4.323597\n4.323597 0.000000 4.323597\n4.323597 4.323597 0.000000\nBa Sm Ta O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ta\n0.232801 0.767199 0.232801 O\n0.767199 0.232801 0.767199 O\n0.232801 0.232801 0.767199 O\n0.232801 0.767199 0.767199 O\n0.767199 0.767199 0.232801 O\n0.767199 0.232801 0.232801 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Ta",
"O"
],
"chemical_system": "Ba-O-Sm-Ta",
"density": 7.21098815993186,
"density_atomic": 0.06186348529546515,
"volume": 161.64624337344023,
"volume_molar": 9.734564309200742,
"formula_full": "Ba2 Sm1 Ta1 O6",
"formula_reduced": "Ba2SmTaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.29448252,
"energy_per_atom": -8.529448252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.17248251999999,
"band_gap": 3.3634000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.855000Z",
"spacegroup": 225
},
{
"id": "mp-757968",
"created_at": "2022-09-04T14:40:13.665921Z",
"structure_string": "Li8 Ti4 Co12 O32\n1.0\n8.139315 0.000000 0.000000\n0.000000 8.139315 0.000000\n0.000000 0.000000 8.139315\nLi Ti Co O\n8 4 12 32\ndirect\n0.995093 0.995093 0.995093 Li\n0.254907 0.254907 0.254907 Li\n0.245093 0.745093 0.754907 Li\n0.504907 0.004907 0.495093 Li\n0.495093 0.504907 0.004907 Li\n0.754907 0.245093 0.745093 Li\n0.745093 0.754907 0.245093 Li\n0.004907 0.495093 0.504907 Li\n0.125000 0.875000 0.375000 Ti\n0.375000 0.125000 0.875000 Ti\n0.625000 0.625000 0.625000 Ti\n0.875000 0.375000 0.125000 Ti\n0.125878 0.124122 0.625000 Co\n0.125000 0.374122 0.875878 Co\n0.124122 0.625000 0.125878 Co\n0.375878 0.375000 0.625878 Co\n0.375000 0.625878 0.375878 Co\n0.374122 0.875878 0.125000 Co\n0.625878 0.375878 0.375000 Co\n0.625000 0.125878 0.124122 Co\n0.624122 0.875000 0.874122 Co\n0.875878 0.125000 0.374122 Co\n0.875000 0.874122 0.624122 Co\n0.874122 0.624122 0.875000 Co\n0.111677 0.117118 0.389051 O\n0.110949 0.888323 0.617118 O\n0.108450 0.608450 0.891550 O\n0.132882 0.138323 0.860949 O\n0.117118 0.389051 0.111677 O\n0.141550 0.358450 0.641550 O\n0.139051 0.632882 0.361677 O\n0.138323 0.860949 0.132882 O\n0.361677 0.139051 0.632882 O\n0.360949 0.367118 0.861677 O\n0.358450 0.641550 0.141550 O\n0.382882 0.610949 0.611677 O\n0.367118 0.861677 0.360949 O\n0.391550 0.391550 0.391550 O\n0.389051 0.111677 0.117118 O\n0.388323 0.882882 0.889051 O\n0.611677 0.382882 0.610949 O\n0.610949 0.611677 0.382882 O\n0.608450 0.891550 0.108450 O\n0.632882 0.361677 0.139051 O\n0.617118 0.110949 0.888323 O\n0.641550 0.141550 0.358450 O\n0.639051 0.867118 0.638323 O\n0.638323 0.639051 0.867118 O\n0.861677 0.360949 0.367118 O\n0.860949 0.132882 0.138323 O\n0.858450 0.858450 0.858450 O\n0.882882 0.889051 0.388323 O\n0.867118 0.638323 0.639051 O\n0.891550 0.108450 0.608450 O\n0.889051 0.388323 0.882882 O\n0.888323 0.617118 0.110949 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.515141649203325,
"density_atomic": 0.10385429397236279,
"volume": 539.216991980153,
"volume_molar": 5.798643974800487,
"formula_full": "Li8 Ti4 Co12 O32",
"formula_reduced": "Li2TiCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -401.34871182,
"energy_per_atom": -7.1669412825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.70871182,
"band_gap": 0.0277000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0006812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.894000Z",
"spacegroup": 212
},
{
"id": "mp-18642",
"created_at": "2022-09-04T14:40:06.516160Z",
"structure_string": "Ca4 Y8 S16\n1.0\n3.909034 0.000000 0.000000\n0.000000 13.033525 0.000000\n0.000000 0.000000 13.179330\nCa Y S\n4 8 16\ndirect\n0.750000 0.629719 0.418723 Ca\n0.250000 0.370281 0.581277 Ca\n0.750000 0.129719 0.081277 Ca\n0.250000 0.870281 0.918723 Ca\n0.750000 0.892067 0.583414 Y\n0.250000 0.107933 0.416586 Y\n0.750000 0.392067 0.916586 Y\n0.250000 0.607933 0.083414 Y\n0.250000 0.646350 0.703057 Y\n0.750000 0.353650 0.296943 Y\n0.250000 0.146350 0.796943 Y\n0.750000 0.853650 0.203057 Y\n0.250000 0.971185 0.117551 S\n0.750000 0.028815 0.882449 S\n0.250000 0.471185 0.382449 S\n0.750000 0.528815 0.617551 S\n0.750000 0.743950 0.025346 S\n0.250000 0.256050 0.974654 S\n0.750000 0.243950 0.474654 S\n0.250000 0.756050 0.525346 S\n0.250000 0.533221 0.882781 S\n0.750000 0.466779 0.117219 S\n0.250000 0.033221 0.617219 S\n0.750000 0.966779 0.382781 S\n0.750000 0.782285 0.763206 S\n0.250000 0.217715 0.236794 S\n0.750000 0.282285 0.736794 S\n0.250000 0.717715 0.263206 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Y",
"S"
],
"chemical_system": "Ca-S-Y",
"density": 3.4241152877610403,
"density_atomic": 0.04169974139496185,
"volume": 671.4669938788385,
"volume_molar": 14.441674117258657,
"formula_full": "Ca4 Y8 S16",
"formula_reduced": "Ca(YS2)2",
"formula_anonymous": "AB2C4",
"energy": -192.75296984,
"energy_per_atom": -6.8840346371428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.70496984,
"band_gap": 1.5361000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.067000Z",
"spacegroup": 62
},
{
"id": "mp-1204174",
"created_at": "2022-09-04T14:39:42.785186Z",
"structure_string": "Rb16 U8 Si16 O72\n1.0\n7.781148 0.000000 0.000000\n0.000000 20.506176 0.000000\n-6.354977 0.000000 12.222315\nRb U Si O\n16 8 16 72\ndirect\n0.176174 0.250647 0.179163 Rb\n0.176174 0.249353 0.679163 Rb\n0.823826 0.749353 0.820837 Rb\n0.823826 0.750647 0.320837 Rb\n0.347474 0.435708 0.851267 Rb\n0.347474 0.064292 0.351267 Rb\n0.652526 0.564292 0.148733 Rb\n0.652526 0.935708 0.648733 Rb\n0.830346 0.316020 0.862896 Rb\n0.830346 0.183980 0.362896 Rb\n0.169654 0.683980 0.137104 Rb\n0.169654 0.816020 0.637104 Rb\n0.297743 0.502993 0.334683 Rb\n0.297743 0.997007 0.834683 Rb\n0.702257 0.497007 0.665317 Rb\n0.702257 0.002993 0.165317 Rb\n0.477997 0.252447 0.011180 U\n0.477997 0.247553 0.511180 U\n0.522003 0.747553 0.988820 U\n0.522003 0.752447 0.488820 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.821005 0.379158 0.135638 Si\n0.821005 0.120842 0.635638 Si\n0.178995 0.620842 0.864362 Si\n0.178995 0.879158 0.364362 Si\n0.664714 0.370637 0.386057 Si\n0.664714 0.129363 0.886057 Si\n0.335286 0.629363 0.613943 Si\n0.335286 0.870637 0.113943 Si\n0.433260 0.397248 0.140223 Si\n0.433260 0.102752 0.640223 Si\n0.566740 0.602752 0.859777 Si\n0.566740 0.897248 0.359777 Si\n0.051189 0.354354 0.380999 Si\n0.051189 0.145646 0.880999 Si\n0.948811 0.645646 0.619001 Si\n0.948811 0.854354 0.119001 Si\n0.841725 0.168034 0.875078 O\n0.841725 0.331966 0.375078 O\n0.158275 0.831966 0.124922 O\n0.158275 0.668034 0.624922 O\n0.506985 0.209813 0.139849 O\n0.506985 0.290187 0.639849 O\n0.493015 0.790187 0.860151 O\n0.493015 0.709813 0.360151 O\n0.989567 0.451041 0.883138 O\n0.989567 0.048959 0.383138 O\n0.010433 0.548959 0.116862 O\n0.010433 0.951041 0.616862 O\n0.611125 0.169954 0.969557 O\n0.611125 0.330046 0.469557 O\n0.388875 0.830046 0.030443 O\n0.388875 0.669954 0.530443 O\n0.474546 0.371230 0.263347 O\n0.474546 0.128770 0.763347 O\n0.525454 0.628770 0.736653 O\n0.525454 0.871230 0.236653 O\n0.872805 0.415072 0.047406 O\n0.872805 0.084928 0.547406 O\n0.127195 0.584928 0.952594 O\n0.127195 0.915072 0.452594 O\n0.012059 0.380439 0.258215 O\n0.012059 0.119561 0.758215 O\n0.987941 0.619561 0.741785 O\n0.987941 0.880439 0.241785 O\n0.142914 0.415270 0.465329 O\n0.142914 0.084730 0.965329 O\n0.857086 0.584730 0.534671 O\n0.857086 0.915270 0.034671 O\n0.723778 0.445912 0.425185 O\n0.723778 0.054088 0.925185 O\n0.276222 0.554088 0.574815 O\n0.276222 0.945912 0.074815 O\n0.182854 0.211159 0.912375 O\n0.182854 0.288841 0.412375 O\n0.817146 0.788841 0.087625 O\n0.817146 0.711159 0.587625 O\n0.046414 0.464272 0.636544 O\n0.046414 0.035728 0.136544 O\n0.953586 0.535728 0.363456 O\n0.953586 0.964272 0.863456 O\n0.300819 0.462642 0.110115 O\n0.300819 0.037358 0.610115 O\n0.699181 0.537358 0.889885 O\n0.699181 0.962642 0.389885 O\n0.339987 0.337210 0.054128 O\n0.339987 0.162790 0.554128 O\n0.660013 0.662790 0.945872 O\n0.660013 0.837210 0.445872 O\n0.449801 0.297375 0.886135 O\n0.449801 0.202625 0.386135 O\n0.550199 0.702625 0.113865 O\n0.550199 0.797375 0.613865 O\n0.642056 0.419267 0.143345 O\n0.642056 0.080733 0.643345 O\n0.357944 0.580733 0.856655 O\n0.357944 0.919267 0.356655 O\n0.760635 0.303099 0.102801 O\n0.760635 0.196901 0.602801 O\n0.239365 0.696901 0.897199 O\n0.239365 0.803099 0.397199 O\n0.443182 0.390591 0.670816 O\n0.443182 0.109409 0.170816 O\n0.556818 0.609409 0.329184 O\n0.556818 0.890591 0.829184 O\n0.915517 0.133841 0.165330 O\n0.915517 0.366159 0.665330 O\n0.084483 0.866159 0.834670 O\n0.084483 0.633841 0.334670 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Rb",
"U",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-U",
"density": 4.149228224351245,
"density_atomic": 0.05742965323034245,
"volume": 1950.2120194036934,
"volume_molar": 10.486117225618655,
"formula_full": "Rb16 U8 Si16 O72",
"formula_reduced": "Rb2USi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -866.20495711,
"energy_per_atom": -7.733972831339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -816.74095711,
"band_gap": 0.6575000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.8218808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.781000Z",
"spacegroup": 14
},
{
"id": "mp-21541",
"created_at": "2022-09-04T14:39:42.794346Z",
"structure_string": "Ca4 V8 P8 O36\n1.0\n6.543999 0.000000 0.000000\n0.000000 7.473020 0.000000\n0.000000 0.000000 14.363890\nCa V P O\n4 8 8 36\ndirect\n0.250000 0.888387 0.278567 Ca\n0.250000 0.611613 0.778567 Ca\n0.750000 0.388387 0.221433 Ca\n0.750000 0.111613 0.721433 Ca\n0.250000 0.351614 0.381165 V\n0.750000 0.648386 0.618835 V\n0.750000 0.851614 0.118835 V\n0.250000 0.148386 0.881165 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.750000 0.359442 0.432897 P\n0.250000 0.640558 0.567103 P\n0.250000 0.859442 0.067103 P\n0.750000 0.140558 0.932897 P\n0.250000 0.388910 0.191925 P\n0.250000 0.111090 0.691925 P\n0.750000 0.888910 0.308075 P\n0.750000 0.611090 0.808075 P\n0.554278 0.605320 0.869730 O\n0.054278 0.394680 0.130270 O\n0.445722 0.105320 0.630270 O\n0.945722 0.894680 0.369730 O\n0.445722 0.394680 0.130270 O\n0.945722 0.605320 0.869730 O\n0.554278 0.894680 0.369730 O\n0.054278 0.105320 0.630270 O\n0.750000 0.327141 0.982340 O\n0.250000 0.672859 0.017660 O\n0.250000 0.827141 0.517660 O\n0.750000 0.172859 0.482340 O\n0.250000 0.124298 0.445740 O\n0.750000 0.875702 0.554260 O\n0.750000 0.624298 0.054260 O\n0.250000 0.375702 0.945740 O\n0.250000 0.215415 0.251693 O\n0.750000 0.784585 0.748307 O\n0.750000 0.715415 0.248307 O\n0.250000 0.284585 0.751693 O\n0.935374 0.130473 0.866880 O\n0.435374 0.869527 0.133120 O\n0.064626 0.630473 0.633120 O\n0.564626 0.369527 0.366880 O\n0.064626 0.869527 0.133120 O\n0.564626 0.130473 0.866880 O\n0.935374 0.369527 0.366880 O\n0.435374 0.630473 0.633120 O\n0.250000 0.498574 0.491634 O\n0.750000 0.041182 0.234257 O\n0.750000 0.458818 0.734257 O\n0.250000 0.541182 0.265743 O\n0.250000 0.001426 0.991634 O\n0.750000 0.998574 0.008366 O\n0.750000 0.501426 0.508366 O\n0.250000 0.958818 0.765743 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ca-O-P-V",
"density": 3.289697599022172,
"density_atomic": 0.07972170669093662,
"volume": 702.4435668079659,
"volume_molar": 7.553953634417919,
"formula_full": "Ca4 V8 P8 O36",
"formula_reduced": "CaV2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -464.61559919,
"energy_per_atom": -8.296707128392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.28359919,
"band_gap": 1.5018000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.774000Z",
"spacegroup": 62
},
{
"id": "mp-1210541",
"created_at": "2022-09-04T14:40:02.958463Z",
"structure_string": "Nd10 In20 Pd10\n1.0\n-7.090684 7.090684 4.670681\n7.090684 -7.090684 4.670681\n7.090684 7.090684 -4.670681\nNd In Pd\n10 20 10\ndirect\n0.330294 0.611732 0.718561 Nd\n0.893171 0.611732 0.281439 Nd\n0.611732 0.893171 0.281439 Nd\n0.611732 0.330294 0.718561 Nd\n0.325806 0.922096 0.000000 Nd\n0.922096 0.325806 0.000000 Nd\n0.922096 0.922096 0.596290 Nd\n0.325806 0.325806 0.403710 Nd\n0.536866 0.536866 0.000000 Nd\n0.004900 0.004900 0.000000 Nd\n0.734229 0.226420 0.210109 In\n0.016311 0.524120 0.789891 In\n0.226420 0.016311 0.492191 In\n0.734229 0.524120 0.507809 In\n0.524120 0.734229 0.507809 In\n0.016311 0.226420 0.492191 In\n0.226420 0.734229 0.210109 In\n0.524120 0.016311 0.789891 In\n0.753761 0.135614 0.618147 In\n0.517467 0.135614 0.381853 In\n0.135614 0.517467 0.381853 In\n0.135614 0.753761 0.618147 In\n0.644091 0.910612 0.000000 In\n0.910612 0.644091 0.000000 In\n0.910612 0.910612 0.266522 In\n0.644091 0.644091 0.733478 In\n0.116674 0.280001 0.836673 In\n0.443329 0.280001 0.163327 In\n0.280001 0.443329 0.163327 In\n0.280001 0.116674 0.836673 In\n0.884064 0.384064 0.500000 Pd\n0.384064 0.884064 0.500000 Pd\n0.623915 0.304736 0.000000 Pd\n0.304736 0.623915 0.000000 Pd\n0.304736 0.304736 0.680821 Pd\n0.623915 0.623915 0.319179 Pd\n0.754936 0.970736 0.784200 Pd\n0.186535 0.970736 0.215800 Pd\n0.970736 0.186535 0.215800 Pd\n0.970736 0.754936 0.784200 Pd\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"In",
"Pd"
],
"chemical_system": "In-Nd-Pd",
"density": 8.490698413245864,
"density_atomic": 0.04258371345535101,
"volume": 939.3262530272276,
"volume_molar": 14.14188728823335,
"formula_full": "Nd10 In20 Pd10",
"formula_reduced": "NdIn2Pd",
"formula_anonymous": "ABC2",
"energy": -180.52561953000003,
"energy_per_atom": -4.51314048825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.52561953000003,
"band_gap": 0.0349000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0107293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.152000Z",
"spacegroup": 107
},
{
"id": "mp-1208390",
"created_at": "2022-09-04T14:39:49.811939Z",
"structure_string": "Ta12 Bi4 O38\n1.0\n3.170253 -5.491039 0.000000\n3.170253 5.491039 0.000000\n0.000000 0.000000 20.587868\nTa Bi O\n12 4 38\ndirect\n0.354339 0.000000 0.657207 Ta\n0.645661 0.000000 0.342793 Ta\n0.000000 0.354339 0.657207 Ta\n0.645661 0.000000 0.157207 Ta\n0.000000 0.354339 0.842793 Ta\n0.000000 0.645661 0.342793 Ta\n0.354339 0.000000 0.842793 Ta\n0.000000 0.645661 0.157207 Ta\n0.645661 0.645661 0.657207 Ta\n0.354339 0.354339 0.342793 Ta\n0.354339 0.354339 0.157207 Ta\n0.645661 0.645661 0.842793 Ta\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n0.666667 0.333333 0.000000 Bi\n0.333333 0.666667 0.000000 Bi\n0.400108 0.000000 0.558415 O\n0.599892 0.000000 0.441585 O\n0.000000 0.400108 0.558415 O\n0.599892 0.000000 0.058415 O\n0.000000 0.400108 0.941585 O\n0.000000 0.599892 0.441585 O\n0.400108 0.000000 0.941585 O\n0.000000 0.599892 0.058415 O\n0.599892 0.599892 0.558415 O\n0.400108 0.400108 0.441585 O\n0.400108 0.400108 0.058415 O\n0.599892 0.599892 0.941585 O\n0.333333 0.666667 0.650048 O\n0.666667 0.333333 0.349952 O\n0.666667 0.333333 0.150048 O\n0.666667 0.333333 0.849952 O\n0.333333 0.666667 0.849952 O\n0.333333 0.666667 0.150048 O\n0.333333 0.666667 0.349952 O\n0.666667 0.333333 0.650048 O\n0.240761 0.000000 0.154767 O\n0.759239 0.000000 0.845233 O\n0.000000 0.240761 0.154767 O\n0.759239 0.000000 0.654767 O\n0.000000 0.240761 0.345233 O\n0.000000 0.759239 0.845233 O\n0.240761 0.000000 0.345233 O\n0.000000 0.759239 0.654767 O\n0.759239 0.759239 0.154767 O\n0.240761 0.240761 0.845233 O\n0.240761 0.240761 0.654767 O\n0.759239 0.759239 0.345233 O\n0.395418 0.000000 0.750000 O\n0.604582 0.000000 0.250000 O\n0.000000 0.395418 0.750000 O\n0.000000 0.604582 0.250000 O\n0.604582 0.604582 0.750000 O\n0.395418 0.395418 0.250000 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 8.37530086711947,
"density_atomic": 0.07533623958977673,
"volume": 716.7865066539358,
"volume_molar": 7.993683773960515,
"formula_full": "Ta12 Bi4 O38",
"formula_reduced": "Ta6Bi2O19",
"formula_anonymous": "A2B6C19",
"energy": -504.08923027,
"energy_per_atom": -9.33498574574074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.98323027,
"band_gap": 0.5318999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0141424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.150000Z",
"spacegroup": 193
}
]
}