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_magnetic&page=40",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=38",
"results": [
{
"id": "mp-1220327",
"created_at": "2022-09-04T14:43:04.570456Z",
"structure_string": "Nb1 Mo1\n1.0\n1.621971 -2.310988 0.000000\n1.621971 2.310988 0.000000\n0.000000 0.000000 4.531310\nNb Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nb",
"Mo"
],
"chemical_system": "Mo-Nb",
"density": 9.231307464958839,
"density_atomic": 0.058875614107119646,
"volume": 33.96992167862834,
"volume_molar": 10.228582497743766,
"formula_full": "Nb1 Mo1",
"formula_reduced": "NbMo",
"formula_anonymous": "AB",
"energy": -21.09555426,
"energy_per_atom": -10.54777713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.09555426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.719000Z",
"spacegroup": 65
},
{
"id": "mp-1207894",
"created_at": "2022-09-04T14:43:03.583205Z",
"structure_string": "U4 Ga2 Co4\n1.0\n7.112631 0.000000 0.000000\n0.000000 7.112631 0.000000\n0.000000 0.000000 3.365815\nU Ga Co\n4 2 4\ndirect\n0.673441 0.173441 0.500000 U\n0.326559 0.826559 0.500000 U\n0.173441 0.326559 0.500000 U\n0.826559 0.673441 0.500000 U\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.133302 0.633302 0.000000 Co\n0.866698 0.366698 0.000000 Co\n0.633302 0.866698 0.000000 Co\n0.366698 0.133302 0.000000 Co\n",
"nsites": 10,
"nelements": 3,
"elements": [
"U",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-U",
"density": 12.943912483984521,
"density_atomic": 0.05872853966387798,
"volume": 170.27496439096163,
"volume_molar": 10.254198034663585,
"formula_full": "U4 Ga2 Co4",
"formula_reduced": "U2GaCo2",
"formula_anonymous": "AB2C2",
"energy": -82.23837083,
"energy_per_atom": -8.223837083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.23837083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.113000Z",
"spacegroup": 127
},
{
"id": "mp-972935",
"created_at": "2022-09-04T14:43:04.589646Z",
"structure_string": "Sc1 Zn1 Ni2\n1.0\n0.000000 3.022070 3.022070\n3.022070 0.000000 3.022070\n3.022070 3.022070 0.000000\nSc Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Ni"
],
"chemical_system": "Ni-Sc-Zn",
"density": 6.851208636424106,
"density_atomic": 0.07246302113229663,
"volume": 55.200569028127475,
"volume_molar": 8.310639917987,
"formula_full": "Sc1 Zn1 Ni2",
"formula_reduced": "ScZnNi2",
"formula_anonymous": "ABC2",
"energy": -20.83239361,
"energy_per_atom": -5.2080984025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.83239361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.668000Z",
"spacegroup": 225
},
{
"id": "mp-559369",
"created_at": "2022-09-04T14:43:04.688960Z",
"structure_string": "Zr4 H24 N20 O70\n1.0\n5.272952 -9.133020 0.000000\n5.272952 9.133020 0.000000\n0.000000 0.000000 15.005158\nZr H N O\n4 24 20 70\ndirect\n0.333333 0.666667 0.037108 Zr\n0.333333 0.666667 0.537108 Zr\n0.666667 0.333333 0.462892 Zr\n0.666667 0.333333 0.962892 Zr\n0.456885 0.566881 0.675951 H\n0.816565 0.560022 0.333325 H\n0.890004 0.433119 0.824049 H\n0.183435 0.439978 0.666675 H\n0.439978 0.256543 0.333325 H\n0.256543 0.816565 0.666675 H\n0.743457 0.183435 0.333325 H\n0.560022 0.816565 0.166675 H\n0.456885 0.890004 0.175951 H\n0.543115 0.109996 0.824049 H\n0.256543 0.439978 0.166675 H\n0.566881 0.456885 0.824049 H\n0.439978 0.183435 0.833325 H\n0.433119 0.543115 0.175951 H\n0.183435 0.743457 0.166675 H\n0.566881 0.109996 0.324049 H\n0.560022 0.743457 0.666675 H\n0.433119 0.890004 0.675951 H\n0.109996 0.543115 0.675951 H\n0.543115 0.433119 0.324049 H\n0.890004 0.456885 0.324049 H\n0.816565 0.256543 0.833325 H\n0.109996 0.566881 0.175951 H\n0.743457 0.560022 0.833325 H\n0.689508 0.689508 0.250000 N\n0.000000 0.310492 0.250000 N\n0.229776 0.402417 0.453472 N\n0.770224 0.172642 0.046528 N\n0.172642 0.402417 0.953472 N\n0.402417 0.172642 0.546528 N\n0.310492 0.000000 0.250000 N\n0.172642 0.770224 0.453472 N\n0.597583 0.770224 0.953472 N\n0.770224 0.597583 0.546528 N\n0.000000 0.000000 0.750000 N\n0.402417 0.229776 0.046528 N\n0.229776 0.827358 0.953472 N\n0.000000 0.689508 0.750000 N\n0.310492 0.310492 0.750000 N\n0.827358 0.229776 0.546528 N\n0.597583 0.827358 0.453472 N\n0.689508 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n0.827358 0.597583 0.046528 N\n0.104813 0.802501 0.715639 O\n0.800874 0.498578 0.572436 O\n0.873391 0.557420 0.977751 O\n0.715351 0.816192 0.916988 O\n0.802501 0.697688 0.284361 O\n0.652739 0.168569 0.363886 O\n0.100841 0.816192 0.416988 O\n0.484170 0.652739 0.636114 O\n0.431792 0.000000 0.250000 O\n0.557420 0.684030 0.022249 O\n0.302296 0.800874 0.427564 O\n0.831431 0.347261 0.863886 O\n0.431792 0.431792 0.750000 O\n0.515830 0.168569 0.863886 O\n0.895187 0.697688 0.784361 O\n0.895187 0.197499 0.284361 O\n0.302312 0.104813 0.284361 O\n0.831431 0.484170 0.363886 O\n0.199126 0.697704 0.927564 O\n0.800874 0.302296 0.072436 O\n0.802501 0.104813 0.784361 O\n0.126609 0.442580 0.022249 O\n0.899159 0.183808 0.583012 O\n0.515830 0.347261 0.363886 O\n0.000000 0.000000 0.174128 O\n0.697704 0.199126 0.572436 O\n0.557420 0.873391 0.522249 O\n0.697704 0.498578 0.072436 O\n0.899159 0.715351 0.083012 O\n0.104813 0.302312 0.215639 O\n0.126609 0.684030 0.522249 O\n0.347261 0.515830 0.136114 O\n0.697688 0.895187 0.715639 O\n0.183808 0.899159 0.916988 O\n0.501422 0.199126 0.072436 O\n0.302296 0.501422 0.927564 O\n0.168569 0.652739 0.136114 O\n0.315970 0.442580 0.522249 O\n0.684030 0.557420 0.477751 O\n0.347261 0.831431 0.636114 O\n0.816192 0.100841 0.083012 O\n0.501422 0.302296 0.572436 O\n0.284649 0.100841 0.583012 O\n0.442580 0.126609 0.477751 O\n0.484170 0.831431 0.136114 O\n0.000000 0.000000 0.674128 O\n0.498578 0.697704 0.427564 O\n0.168569 0.515830 0.636114 O\n0.498578 0.800874 0.927564 O\n0.000000 0.568208 0.750000 O\n0.442580 0.315970 0.977751 O\n0.697688 0.802501 0.215639 O\n0.873391 0.315970 0.477751 O\n0.568208 0.000000 0.750000 O\n0.816192 0.715351 0.583012 O\n0.100841 0.284649 0.916988 O\n0.000000 0.000000 0.825872 O\n0.652739 0.484170 0.863886 O\n0.199126 0.501422 0.427564 O\n0.000000 0.431792 0.250000 O\n0.568208 0.568208 0.250000 O\n0.183808 0.284649 0.416988 O\n0.000000 0.000000 0.325872 O\n0.715351 0.899159 0.416988 O\n0.197499 0.895187 0.215639 O\n0.284649 0.183808 0.083012 O\n0.302312 0.197499 0.784361 O\n0.197499 0.302312 0.715639 O\n0.315970 0.873391 0.022249 O\n0.684030 0.126609 0.977751 O\n",
"nsites": 118,
"nelements": 4,
"elements": [
"Zr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Zr",
"density": 2.0557201257680466,
"density_atomic": 0.08164756031106017,
"volume": 1445.23607993239,
"volume_molar": 7.375775512528359,
"formula_full": "Zr4 H24 N20 O70",
"formula_reduced": "Zr2H12(N2O7)5",
"formula_anonymous": "A2B10C12D35",
"energy": -773.7962492400001,
"energy_per_atom": -6.557595332542373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.70624924,
"band_gap": 3.348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1037629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.474000Z",
"spacegroup": 165
},
{
"id": "mp-18367",
"created_at": "2022-09-04T14:43:04.486023Z",
"structure_string": "Yb4 Al32 Co8\n1.0\n3.964645 0.000000 0.000000\n0.000000 12.427945 0.000000\n0.000000 0.000000 14.419080\nYb Al Co\n4 32 8\ndirect\n0.000000 0.159143 0.818769 Yb\n0.000000 0.840857 0.181231 Yb\n0.000000 0.659143 0.681231 Yb\n0.000000 0.340857 0.318769 Yb\n0.500000 0.024558 0.132730 Al\n0.500000 0.975442 0.867270 Al\n0.500000 0.524558 0.367270 Al\n0.500000 0.475442 0.632730 Al\n0.500000 0.168101 0.992275 Al\n0.500000 0.831899 0.007725 Al\n0.500000 0.668101 0.507725 Al\n0.500000 0.331899 0.492275 Al\n0.500000 0.160778 0.380007 Al\n0.500000 0.839222 0.619993 Al\n0.500000 0.660778 0.119993 Al\n0.500000 0.339222 0.880007 Al\n0.500000 0.235712 0.174111 Al\n0.500000 0.764288 0.825889 Al\n0.500000 0.735712 0.325889 Al\n0.500000 0.264288 0.674111 Al\n0.500000 0.451487 0.180021 Al\n0.500000 0.548513 0.819979 Al\n0.500000 0.951487 0.319979 Al\n0.500000 0.048513 0.680021 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.095893 0.254182 Al\n0.000000 0.904107 0.745818 Al\n0.000000 0.595893 0.245818 Al\n0.000000 0.404107 0.754182 Al\n0.000000 0.161685 0.545045 Al\n0.000000 0.838315 0.454955 Al\n0.000000 0.661685 0.954955 Al\n0.000000 0.338315 0.045046 Al\n0.000000 0.534209 0.092965 Co\n0.000000 0.034209 0.407035 Co\n0.000000 0.965791 0.592965 Co\n0.000000 0.465791 0.907035 Co\n0.000000 0.350242 0.598040 Co\n0.000000 0.649758 0.401960 Co\n0.000000 0.850242 0.901960 Co\n0.000000 0.149758 0.098040 Co\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Co"
],
"chemical_system": "Al-Co-Yb",
"density": 4.737717063434199,
"density_atomic": 0.061931485391219905,
"volume": 710.4625332664463,
"volume_molar": 9.72387586371982,
"formula_full": "Yb4 Al32 Co8",
"formula_reduced": "Yb(Al4Co)2",
"formula_anonymous": "AB2C8",
"energy": -201.83354187000003,
"energy_per_atom": -4.5871259515909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.83354187000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.027415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.950000Z",
"spacegroup": 55
},
{
"id": "mp-1079428",
"created_at": "2022-09-04T14:43:03.492454Z",
"structure_string": "Sm2 B4 Ir4\n1.0\n0.000000 4.703088 5.403740\n2.965648 0.000000 5.403740\n2.965648 4.703088 0.000000\nSm B Ir\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.178994 0.821006 0.178994 B\n0.071006 0.428994 0.071006 B\n0.821006 0.178994 0.821006 B\n0.428994 0.071006 0.428994 B\n0.871740 0.871740 0.128260 Ir\n0.128260 0.128260 0.871740 Ir\n0.378260 0.378260 0.121740 Ir\n0.121740 0.121740 0.378260 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"B",
"Ir"
],
"chemical_system": "B-Ir-Sm",
"density": 12.258901491768944,
"density_atomic": 0.0663396005613775,
"volume": 150.73952684939647,
"volume_molar": 9.077746487828648,
"formula_full": "Sm2 B4 Ir4",
"formula_reduced": "Sm(BIr)2",
"formula_anonymous": "AB2C2",
"energy": -78.92229223,
"energy_per_atom": -7.892229222999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.92229223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.274000Z",
"spacegroup": 70
},
{
"id": "mp-1178815",
"created_at": "2022-09-04T14:43:04.570650Z",
"structure_string": "V4 Ag4 O12\n1.0\n5.294068 5.487504 0.000000\n-5.294068 5.487504 0.000000\n0.000000 1.691580 5.373560\nV Ag O\n4 4 12\ndirect\n0.112987 0.278542 0.730172 V\n0.721458 0.887013 0.769828 V\n0.887013 0.721458 0.269828 V\n0.278542 0.112987 0.230172 V\n0.241157 0.758843 0.750000 Ag\n0.758843 0.241157 0.250000 Ag\n0.594013 0.405987 0.750000 Ag\n0.405987 0.594013 0.250000 Ag\n0.191712 0.103683 0.956682 O\n0.896317 0.808288 0.543318 O\n0.808288 0.896317 0.043318 O\n0.103683 0.191712 0.456682 O\n0.908407 0.349294 0.856835 O\n0.650706 0.091593 0.643165 O\n0.091593 0.650706 0.143165 O\n0.349294 0.908407 0.356835 O\n0.450165 0.266752 0.145807 O\n0.733248 0.549835 0.354193 O\n0.549835 0.733248 0.854193 O\n0.266752 0.450165 0.645807 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Ag",
"O"
],
"chemical_system": "Ag-O-V",
"density": 4.399666423752481,
"density_atomic": 0.06405802319456727,
"volume": 312.2169402457644,
"volume_molar": 9.401071809082511,
"formula_full": "V4 Ag4 O12",
"formula_reduced": "VAgO3",
"formula_anonymous": "ABC3",
"energy": -141.94800113,
"energy_per_atom": -7.0974000565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.90400112999998,
"band_gap": 1.9488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.413000Z",
"spacegroup": 15
},
{
"id": "mp-759069",
"created_at": "2022-09-04T14:43:04.596747Z",
"structure_string": "B6 H18 O18\n1.0\n3.507722 -6.075552 0.000000\n3.507722 6.075552 0.000000\n0.000000 0.000000 9.617151\nB H O\n6 18 18\ndirect\n0.185864 0.643861 0.296155 B\n0.457997 0.814136 0.629489 B\n0.356139 0.542003 0.962822 B\n0.518375 0.311379 0.309412 B\n0.793004 0.481625 0.642745 B\n0.688621 0.206996 0.976079 B\n0.053153 0.786083 0.638466 H\n0.142861 0.905052 0.300179 H\n0.312829 0.803968 0.965432 H\n0.196032 0.508861 0.632099 H\n0.094948 0.237809 0.966845 H\n0.213917 0.267069 0.305133 H\n0.491139 0.687171 0.298766 H\n0.732931 0.946847 0.971800 H\n0.487734 0.437115 0.641333 H\n0.762191 0.857139 0.633512 H\n0.384220 0.164090 0.963561 H\n0.661550 0.586702 0.963318 H\n0.413298 0.074848 0.629985 H\n0.779870 0.615780 0.296894 H\n0.562885 0.050619 0.307999 H\n0.949381 0.512266 0.974666 H\n0.835910 0.220130 0.630227 H\n0.925152 0.338450 0.296651 H\n0.056439 0.739934 0.295836 O\n0.327871 0.910922 0.627787 O\n0.089078 0.416949 0.294454 O\n0.226911 0.639310 0.965944 O\n0.412399 0.773089 0.299277 O\n0.360690 0.587601 0.632610 O\n0.260066 0.316505 0.962503 O\n0.292932 0.181444 0.313283 O\n0.683495 0.943561 0.629170 O\n0.583051 0.672129 0.961121 O\n0.615038 0.537245 0.303321 O\n0.566365 0.350885 0.643660 O\n0.462755 0.077793 0.969988 O\n0.888512 0.707068 0.646616 O\n0.649115 0.215479 0.310327 O\n0.784521 0.433635 0.976993 O\n0.922207 0.384962 0.636655 O\n0.818556 0.111488 0.979949 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 1.502911704718532,
"density_atomic": 0.10246179286012572,
"volume": 409.90889215978984,
"volume_molar": 5.877450112766465,
"formula_full": "B6 H18 O18",
"formula_reduced": "B(HO)3",
"formula_anonymous": "AB3C3",
"energy": -268.02061771,
"energy_per_atom": -6.381443278809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.65461771,
"band_gap": 6.0809,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.887000Z",
"spacegroup": 145
},
{
"id": "mp-14214",
"created_at": "2022-09-04T14:43:04.641556Z",
"structure_string": "Ba32 Si8 P32\n1.0\n13.135259 0.000000 0.000000\n0.000000 13.135259 0.000000\n0.000000 0.000000 13.135259\nBa Si P\n32 8 32\ndirect\n0.906626 0.867200 0.645847 Ba\n0.906626 0.132800 0.354153 Ba\n0.867200 0.645847 0.906626 Ba\n0.132800 0.645847 0.093374 Ba\n0.645847 0.906626 0.867200 Ba\n0.354153 0.093374 0.867200 Ba\n0.593374 0.854153 0.367200 Ba\n0.593374 0.145847 0.632800 Ba\n0.406626 0.854153 0.632800 Ba\n0.145847 0.632800 0.593374 Ba\n0.632800 0.406626 0.854153 Ba\n0.632800 0.593374 0.145847 Ba\n0.854153 0.367200 0.593374 Ba\n0.367200 0.593374 0.854153 Ba\n0.854153 0.632800 0.406626 Ba\n0.145847 0.367200 0.406626 Ba\n0.367200 0.406626 0.145847 Ba\n0.354153 0.906626 0.132800 Ba\n0.645847 0.093374 0.132800 Ba\n0.867200 0.354153 0.093374 Ba\n0.132800 0.354153 0.906626 Ba\n0.093374 0.132800 0.645847 Ba\n0.093374 0.867200 0.354153 Ba\n0.406626 0.145847 0.367200 Ba\n0.145931 0.145931 0.145931 Ba\n0.354069 0.645931 0.354069 Ba\n0.645931 0.354069 0.354069 Ba\n0.354069 0.354069 0.645931 Ba\n0.145931 0.854069 0.854069 Ba\n0.854069 0.854069 0.145931 Ba\n0.854069 0.145931 0.854069 Ba\n0.645931 0.645931 0.645931 Ba\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.899226 0.391363 0.346049 P\n0.108637 0.600774 0.846049 P\n0.600774 0.153951 0.891363 P\n0.600774 0.846049 0.108637 P\n0.891363 0.399226 0.846049 P\n0.399226 0.846049 0.891363 P\n0.891363 0.600774 0.153951 P\n0.108637 0.399226 0.153951 P\n0.399226 0.153951 0.108637 P\n0.846049 0.108637 0.600774 P\n0.608637 0.346049 0.100774 P\n0.153951 0.891363 0.600774 P\n0.100774 0.391363 0.653951 P\n0.346049 0.100774 0.608637 P\n0.346049 0.899226 0.391363 P\n0.153951 0.108637 0.399226 P\n0.898523 0.898523 0.898523 P\n0.601477 0.398523 0.601477 P\n0.398523 0.601477 0.601477 P\n0.601477 0.601477 0.398523 P\n0.898523 0.101477 0.101477 P\n0.101477 0.101477 0.898523 P\n0.101477 0.898523 0.101477 P\n0.398523 0.398523 0.398523 P\n0.846049 0.891363 0.399226 P\n0.391363 0.346049 0.899226 P\n0.608637 0.653951 0.899226 P\n0.100774 0.608637 0.346049 P\n0.899226 0.608637 0.653951 P\n0.653951 0.100774 0.391363 P\n0.653951 0.899226 0.608637 P\n0.391363 0.653951 0.100774 P\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Si",
"P"
],
"chemical_system": "Ba-P-Si",
"density": 4.110739059716617,
"density_atomic": 0.031769953169716696,
"volume": 2266.292292449169,
"volume_molar": 18.955459983933306,
"formula_full": "Ba32 Si8 P32",
"formula_reduced": "Ba4SiP4",
"formula_anonymous": "AB4C4",
"energy": -347.93539034,
"energy_per_atom": -4.832435976944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.93539034,
"band_gap": 1.0896000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.856000Z",
"spacegroup": 218
},
{
"id": "mp-1229087",
"created_at": "2022-09-04T14:43:04.648455Z",
"structure_string": "Ag1 Bi1 Se2\n1.0\n4.160490 0.000000 0.000000\n0.000000 4.160490 0.000000\n0.000000 0.000000 5.893354\nAg Bi Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"Se"
],
"chemical_system": "Ag-Bi-Se",
"density": 7.72822204546625,
"density_atomic": 0.039211052288138905,
"volume": 102.01205442298152,
"volume_molar": 15.358273773799382,
"formula_full": "Ag1 Bi1 Se2",
"formula_reduced": "AgBiSe2",
"formula_anonymous": "ABC2",
"energy": -15.27890568,
"energy_per_atom": -3.81972642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.33490568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.072000Z",
"spacegroup": 123
},
{
"id": "mp-1202869",
"created_at": "2022-09-04T14:43:03.550329Z",
"structure_string": "Er8 Co2 B26\n1.0\n7.275965 0.000000 0.000000\n0.000000 7.275965 0.000000\n0.000000 0.000000 6.844948\nEr Co B\n8 2 26\ndirect\n0.684903 0.181579 0.500000 Er\n0.315097 0.818421 0.500000 Er\n0.184903 0.318421 0.000000 Er\n0.815097 0.681579 0.000000 Er\n0.818421 0.684903 0.500000 Er\n0.181579 0.315097 0.500000 Er\n0.681579 0.184903 0.000000 Er\n0.318421 0.815097 0.000000 Er\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.909360 0.409360 0.250000 B\n0.090640 0.590640 0.250000 B\n0.409360 0.090640 0.750000 B\n0.590640 0.909360 0.750000 B\n0.590640 0.909360 0.250000 B\n0.409360 0.090640 0.250000 B\n0.909360 0.409360 0.750000 B\n0.090640 0.590640 0.750000 B\n0.539117 0.670316 0.245932 B\n0.460883 0.329684 0.245932 B\n0.039117 0.829684 0.745932 B\n0.960883 0.170316 0.745932 B\n0.329684 0.539117 0.245932 B\n0.670316 0.460883 0.245932 B\n0.170316 0.039117 0.745932 B\n0.829684 0.960883 0.745932 B\n0.460883 0.329684 0.754068 B\n0.539117 0.670316 0.754068 B\n0.960883 0.170316 0.254068 B\n0.039117 0.829684 0.254068 B\n0.670316 0.460883 0.754068 B\n0.329684 0.539117 0.754068 B\n0.829684 0.960883 0.254068 B\n0.170316 0.039117 0.254068 B\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Er",
"Co",
"B"
],
"chemical_system": "B-Co-Er",
"density": 7.959827538608725,
"density_atomic": 0.09934617369754335,
"volume": 362.36926557031774,
"volume_molar": 6.061774234339653,
"formula_full": "Er8 Co2 B26",
"formula_reduced": "Er4CoB13",
"formula_anonymous": "AB4C13",
"energy": -242.56272895,
"energy_per_atom": -6.737853581944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.56272895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.544000Z",
"spacegroup": 128
},
{
"id": "mp-1173228",
"created_at": "2022-09-04T14:43:05.906007Z",
"structure_string": "Sr6 La8 O18\n1.0\n7.364373 0.000000 0.000000\n2.600061 9.429621 0.000000\n3.305973 1.527101 9.730487\nSr La O\n6 8 18\ndirect\n0.052014 0.445453 0.072452 Sr\n0.382371 0.177396 0.229800 Sr\n0.009270 0.904589 0.721704 Sr\n0.675116 0.424371 0.455958 Sr\n0.873386 0.178016 0.942500 Sr\n0.810622 0.744426 0.464314 Sr\n0.405561 0.160214 0.885893 La\n0.201174 0.861346 0.050449 La\n0.423715 0.105201 0.567714 La\n0.307577 0.802377 0.385088 La\n0.570033 0.541863 0.868983 La\n0.889671 0.109135 0.300227 La\n0.708251 0.825907 0.081903 La\n0.077907 0.473207 0.677608 La\n0.983911 0.319002 0.305819 O\n0.245605 0.013574 0.473002 O\n0.202554 0.041143 0.803006 O\n0.106744 0.695409 0.596947 O\n0.079692 0.794121 0.281400 O\n0.054268 0.721185 0.970998 O\n0.438052 0.345380 0.989238 O\n0.564549 0.245829 0.363871 O\n0.389623 0.320801 0.671571 O\n0.389749 0.946300 0.164861 O\n0.515163 0.723303 0.983247 O\n0.714623 0.018299 0.877304 O\n0.769202 0.520283 0.636390 O\n0.630009 0.676351 0.329535 O\n0.114091 0.175779 0.058550 O\n0.879950 0.442988 0.896853 O\n0.772048 0.023176 0.153490 O\n0.733500 0.979176 0.524922 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sr",
"La",
"O"
],
"chemical_system": "La-O-Sr",
"density": 4.73047364299074,
"density_atomic": 0.04735713130262452,
"volume": 675.7166052882635,
"volume_molar": 12.716439096610259,
"formula_full": "Sr6 La8 O18",
"formula_reduced": "Sr3La4O9",
"formula_anonymous": "A3B4C9",
"energy": -246.99600275,
"energy_per_atom": -7.7186250859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.63000275,
"band_gap": 2.4729000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.310000Z",
"spacegroup": 1
}
]
}