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=energy_above_hull&page=103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=101",
"results": [
{
"id": "mp-1197506",
"created_at": "2022-09-04T14:41:56.996824Z",
"structure_string": "K8 B40 O64\n1.0\n7.526982 0.000000 0.000000\n0.000000 11.833858 0.000000\n0.000000 0.000000 14.917110\nK B O\n8 40 64\ndirect\n0.572448 0.294083 0.379306 K\n0.072448 0.205917 0.620694 K\n0.427552 0.794083 0.120694 K\n0.927552 0.705917 0.879306 K\n0.427552 0.705917 0.620694 K\n0.927552 0.794083 0.379306 K\n0.572448 0.205917 0.879306 K\n0.072448 0.294083 0.120694 K\n0.055310 0.276895 0.374514 B\n0.555310 0.223105 0.625486 B\n0.944690 0.776895 0.125486 B\n0.444690 0.723105 0.874514 B\n0.944690 0.723105 0.625486 B\n0.444690 0.776895 0.374514 B\n0.055310 0.223105 0.874514 B\n0.555310 0.276895 0.125486 B\n0.915258 0.091832 0.418197 B\n0.415258 0.408168 0.581803 B\n0.084742 0.591832 0.081803 B\n0.584742 0.908168 0.918197 B\n0.084742 0.908168 0.581803 B\n0.584742 0.591832 0.418197 B\n0.915258 0.408168 0.918197 B\n0.415258 0.091832 0.081803 B\n0.976492 0.478140 0.347039 B\n0.476492 0.021860 0.652961 B\n0.023508 0.978140 0.152961 B\n0.523508 0.521860 0.847039 B\n0.023508 0.521860 0.652961 B\n0.523508 0.978140 0.347039 B\n0.976492 0.021860 0.847039 B\n0.476492 0.478140 0.152961 B\n0.199420 0.435941 0.456411 B\n0.699420 0.064059 0.543589 B\n0.800580 0.935941 0.043589 B\n0.300580 0.564059 0.956411 B\n0.800580 0.564059 0.543589 B\n0.300580 0.935941 0.456411 B\n0.199420 0.064059 0.956411 B\n0.699420 0.435941 0.043589 B\n0.087035 0.103208 0.284461 B\n0.587035 0.396792 0.715539 B\n0.912965 0.603208 0.215539 B\n0.412965 0.896792 0.784461 B\n0.912965 0.896792 0.715539 B\n0.412965 0.603208 0.284461 B\n0.087035 0.396792 0.784461 B\n0.587035 0.103208 0.215539 B\n0.810478 0.025625 0.474892 O\n0.310478 0.474375 0.525108 O\n0.189522 0.525625 0.025108 O\n0.689522 0.974375 0.974892 O\n0.189522 0.974375 0.525108 O\n0.689522 0.525625 0.474892 O\n0.810478 0.474375 0.974892 O\n0.310478 0.025625 0.025108 O\n0.936107 0.204661 0.429424 O\n0.436107 0.295339 0.570576 O\n0.063893 0.704661 0.070576 O\n0.563893 0.795339 0.929424 O\n0.063893 0.795339 0.570576 O\n0.563893 0.704661 0.429424 O\n0.936107 0.295339 0.929424 O\n0.436107 0.204661 0.070576 O\n0.139202 0.210655 0.302351 O\n0.639202 0.289345 0.697649 O\n0.860798 0.710655 0.197649 O\n0.360798 0.789345 0.802351 O\n0.860798 0.789345 0.697649 O\n0.360798 0.710655 0.302351 O\n0.139202 0.289345 0.802351 O\n0.639202 0.210655 0.197649 O\n0.946719 0.367184 0.331504 O\n0.446719 0.132816 0.668496 O\n0.053281 0.867184 0.168496 O\n0.553281 0.632816 0.831504 O\n0.053281 0.632816 0.668496 O\n0.553281 0.867184 0.331504 O\n0.946719 0.132816 0.831504 O\n0.446719 0.367184 0.168496 O\n0.192005 0.324950 0.433937 O\n0.692005 0.175050 0.566063 O\n0.807995 0.824950 0.066063 O\n0.307995 0.675050 0.933937 O\n0.807995 0.675050 0.566063 O\n0.307995 0.824950 0.433937 O\n0.192005 0.175050 0.933937 O\n0.692005 0.324950 0.066063 O\n0.614006 0.062865 0.300861 O\n0.114006 0.437135 0.699139 O\n0.385994 0.562865 0.199139 O\n0.885994 0.937135 0.800861 O\n0.385994 0.937135 0.699139 O\n0.885994 0.562865 0.300861 O\n0.614006 0.437135 0.800861 O\n0.114006 0.062865 0.199139 O\n0.997570 0.035312 0.347007 O\n0.497570 0.464688 0.652993 O\n0.002430 0.535312 0.152993 O\n0.502430 0.964688 0.847007 O\n0.002430 0.964688 0.652993 O\n0.502430 0.535312 0.347007 O\n0.997570 0.464688 0.847007 O\n0.497570 0.035312 0.152993 O\n0.402426 0.016297 0.411400 O\n0.902426 0.483703 0.588600 O\n0.597574 0.516297 0.088600 O\n0.097574 0.983703 0.911400 O\n0.597574 0.983703 0.588600 O\n0.097574 0.516297 0.411400 O\n0.402426 0.483703 0.911400 O\n0.902426 0.016297 0.088600 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"K",
"B",
"O"
],
"chemical_system": "B-K-O",
"density": 2.21101230234441,
"density_atomic": 0.08429194968980366,
"volume": 1328.7152618033228,
"volume_molar": 7.144384229053447,
"formula_full": "K8 B40 O64",
"formula_reduced": "KB5O8",
"formula_anonymous": "AB5C8",
"energy": -909.72018059,
"energy_per_atom": -8.122501612410714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.75218059,
"band_gap": 6.014900000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.996000Z",
"spacegroup": 61
},
{
"id": "mp-1105280",
"created_at": "2022-09-04T14:41:56.997587Z",
"structure_string": "Li4 Ta4 O12\n1.0\n4.749778 0.000000 0.000000\n0.000000 5.117239 0.000000\n0.000000 0.000000 8.834571\nLi Ta O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.558241 0.551081 0.250000 Ta\n0.941759 0.051081 0.250000 Ta\n0.441759 0.448919 0.750000 Ta\n0.058241 0.948919 0.750000 Ta\n0.301469 0.879701 0.250000 O\n0.198531 0.379701 0.250000 O\n0.698531 0.120299 0.750000 O\n0.801469 0.620299 0.750000 O\n0.788988 0.793163 0.105918 O\n0.711012 0.293163 0.394082 O\n0.211012 0.206837 0.605918 O\n0.288988 0.706837 0.894082 O\n0.211012 0.206837 0.894082 O\n0.288988 0.706837 0.605918 O\n0.788988 0.793163 0.394082 O\n0.711012 0.293163 0.105918 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 7.296570199160666,
"density_atomic": 0.09313984644634167,
"volume": 214.7308672182759,
"volume_molar": 6.465697539526636,
"formula_full": "Li4 Ta4 O12",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
"energy": -174.77702886999998,
"energy_per_atom": -8.7388514435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.53302887,
"band_gap": 2.4709,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.492000Z",
"spacegroup": 62
},
{
"id": "mp-8622",
"created_at": "2022-09-04T14:41:57.002623Z",
"structure_string": "Rb2 Pt1 Se2\n1.0\n-1.924793 3.845478 5.169158\n1.924793 -3.845478 5.169158\n1.924793 3.845478 -5.169158\nRb Pt Se\n2 1 2\ndirect\n0.302033 0.802033 0.500000 Rb\n0.697967 0.197967 0.500000 Rb\n0.000000 0.000000 0.000000 Pt\n0.788803 0.500000 0.288803 Se\n0.211197 0.500000 0.711197 Se\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Pt",
"Se"
],
"chemical_system": "Pt-Rb-Se",
"density": 5.684812717260151,
"density_atomic": 0.03267050475800027,
"volume": 153.0432430425065,
"volume_molar": 18.432959039377298,
"formula_full": "Rb2 Pt1 Se2",
"formula_reduced": "Rb2PtSe2",
"formula_anonymous": "AB2C2",
"energy": -20.39126804,
"energy_per_atom": -4.078253608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.44726804,
"band_gap": 1.0034,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.936000Z",
"spacegroup": 71
},
{
"id": "mp-1176329",
"created_at": "2022-09-04T14:41:57.013865Z",
"structure_string": "Na10 Ni4 P2 C8 O32\n1.0\n7.037422 6.958827 0.000000\n-7.037422 6.958827 0.000000\n0.000000 6.949690 6.973087\nNa Ni P C O\n10 4 2 8 32\ndirect\n0.654636 0.909398 0.257445 Na\n0.909398 0.654636 0.757445 Na\n0.088077 0.911923 0.250000 Na\n0.090247 0.344524 0.822712 Na\n0.655476 0.909753 0.677288 Na\n0.911923 0.088077 0.750000 Na\n0.344524 0.090247 0.322712 Na\n0.909753 0.655476 0.177288 Na\n0.090602 0.345364 0.242555 Na\n0.345364 0.090602 0.742555 Na\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.123121 0.876879 0.750000 P\n0.876879 0.123121 0.250000 P\n0.283856 0.715888 0.432442 C\n0.650670 0.717944 0.065408 C\n0.284112 0.716144 0.067558 C\n0.282056 0.349330 0.434592 C\n0.715888 0.283856 0.932442 C\n0.717944 0.650670 0.565408 C\n0.349330 0.282056 0.934592 C\n0.716144 0.284112 0.567558 C\n0.315367 0.940177 0.623109 O\n0.060878 0.939136 0.879327 O\n0.060864 0.939122 0.620673 O\n0.059823 0.684633 0.876891 O\n0.654477 0.695466 0.204526 O\n0.399310 0.859908 0.293949 O\n0.653619 0.860482 0.946288 O\n0.308598 0.596322 0.544022 O\n0.139241 0.694079 0.462082 O\n0.651870 0.602501 0.039631 O\n0.305921 0.860759 0.037918 O\n0.397499 0.348130 0.460369 O\n0.859908 0.399310 0.793949 O\n0.695466 0.654477 0.704526 O\n0.403678 0.691402 0.955978 O\n0.139518 0.346381 0.553712 O\n0.860482 0.653619 0.446288 O\n0.596322 0.308598 0.044022 O\n0.304534 0.345523 0.295474 O\n0.140092 0.600690 0.206051 O\n0.694079 0.139241 0.962082 O\n0.602501 0.651870 0.539631 O\n0.348130 0.397499 0.960369 O\n0.860759 0.305921 0.537918 O\n0.691402 0.403678 0.455978 O\n0.346381 0.139518 0.053712 O\n0.345523 0.304534 0.795474 O\n0.600690 0.140092 0.706051 O\n0.940177 0.315367 0.123109 O\n0.939136 0.060878 0.379327 O\n0.939122 0.060864 0.120673 O\n0.684633 0.059823 0.376891 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.7587972257952025,
"density_atomic": 0.08199423408188586,
"volume": 682.9748533790073,
"volume_molar": 7.344590540337041,
"formula_full": "Na10 Ni4 P2 C8 O32",
"formula_reduced": "Na5Ni2P(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -387.1399019800001,
"energy_per_atom": -6.913212535357145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.99190198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0008181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.540000Z",
"spacegroup": 15
},
{
"id": "mp-707443",
"created_at": "2022-09-04T14:41:57.036268Z",
"structure_string": "Na7 Al1 H2 C4 O12 F4\n1.0\n6.543116 0.000000 0.000000\n3.220921 5.946009 0.000000\n1.139325 1.075688 8.778848\nNa Al H C O F\n7 1 2 4 12 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.339864 0.385125 0.641929 Na\n0.660136 0.614875 0.358071 Na\n0.657163 0.119477 0.355069 Na\n0.342837 0.880523 0.644931 Na\n0.500000 0.500000 0.000000 Al\n0.996839 0.227774 0.490495 H\n0.003161 0.772226 0.509505 H\n0.175760 0.111094 0.298519 C\n0.824240 0.888906 0.701481 C\n0.815271 0.387037 0.714742 C\n0.184729 0.612963 0.285258 C\n0.357549 0.992902 0.373757 O\n0.642451 0.007098 0.626243 O\n0.969197 0.228734 0.378718 O\n0.030803 0.771266 0.621282 O\n0.165139 0.131337 0.155873 O\n0.834861 0.868663 0.844127 O\n0.024399 0.256497 0.661858 O\n0.975601 0.743503 0.338142 O\n0.782926 0.392387 0.863981 O\n0.217074 0.607613 0.136019 O\n0.647023 0.505255 0.626479 O\n0.352977 0.494745 0.373521 O\n0.358902 0.393729 0.891750 F\n0.641098 0.606271 0.108250 F\n0.635127 0.213870 0.105618 F\n0.364873 0.786130 0.894382 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Na",
"Al",
"H",
"C",
"O",
"F"
],
"chemical_system": "Al-C-F-H-Na-O",
"density": 2.4598764346889164,
"density_atomic": 0.08783620085594267,
"volume": 341.5448267076355,
"volume_molar": 6.856103407610627,
"formula_full": "Na7 Al1 H2 C4 O12 F4",
"formula_reduced": "Na7AlH2C4(O3F)4",
"formula_anonymous": "AB2C4D4E7F12",
"energy": -193.3478904,
"energy_per_atom": -6.44492968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.2558904,
"band_gap": 4.805499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.689000Z",
"spacegroup": 2
},
{
"id": "mp-1220340",
"created_at": "2022-09-04T14:41:57.037230Z",
"structure_string": "Nd2 Ge3 Pd1\n1.0\n4.195079 0.000000 0.000000\n0.000000 4.348099 0.000000\n0.000000 0.000000 7.381423\nNd Ge Pd\n2 3 1\ndirect\n0.000000 0.500000 0.996938 Nd\n0.000000 0.000000 0.501232 Nd\n0.500000 0.000000 0.835499 Ge\n0.500000 0.000000 0.173233 Ge\n0.500000 0.500000 0.662231 Ge\n0.500000 0.500000 0.330867 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Pd"
],
"chemical_system": "Ge-Nd-Pd",
"density": 7.557970656603963,
"density_atomic": 0.04456270952483691,
"volume": 134.64172318013823,
"volume_molar": 13.51385681932912,
"formula_full": "Nd2 Ge3 Pd1",
"formula_reduced": "Nd2Ge3Pd",
"formula_anonymous": "AB2C3",
"energy": -33.49127025,
"energy_per_atom": -5.581878375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.49127025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.163000Z",
"spacegroup": 25
},
{
"id": "mp-866167",
"created_at": "2022-09-04T14:42:21.186795Z",
"structure_string": "Gd1 Cd1 Au2\n1.0\n0.000000 3.522183 3.522183\n3.522183 0.000000 3.522183\n3.522183 3.522183 0.000000\nGd Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Gd",
"density": 12.609152373679924,
"density_atomic": 0.04577140522288931,
"volume": 87.39080612713381,
"volume_molar": 13.156993390686756,
"formula_full": "Gd1 Cd1 Au2",
"formula_reduced": "GdCdAu2",
"formula_anonymous": "ABC2",
"energy": -24.18162239,
"energy_per_atom": -6.0454055975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.18162239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1936694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.436000Z",
"spacegroup": 225
},
{
"id": "mp-776502",
"created_at": "2022-09-04T14:41:57.033797Z",
"structure_string": "Li2 Ti4 P6 O24\n1.0\n8.389862 0.000000 0.000000\n4.185123 7.287694 0.000000\n4.188360 2.434500 7.557033\nLi Ti P O\n2 4 6 24\ndirect\n0.316173 0.739468 0.867855 Li\n0.743486 0.074282 0.872082 Li\n0.857394 0.854455 0.428263 Ti\n0.342527 0.348327 0.944834 Ti\n0.650066 0.639997 0.062414 Ti\n0.145476 0.150634 0.561970 Ti\n0.249138 0.539962 0.245843 P\n0.031392 0.752944 0.749803 P\n0.467350 0.028945 0.749477 P\n0.536084 0.966251 0.246285 P\n0.964838 0.245417 0.252705 P\n0.749617 0.465381 0.754212 P\n0.476301 0.832804 0.898208 O\n0.777177 0.486768 0.902128 O\n0.206102 0.375424 0.415524 O\n0.102108 0.733363 0.273714 O\n0.270125 0.112881 0.719461 O\n0.832273 0.793524 0.896044 O\n0.009512 0.792343 0.575676 O\n0.456299 0.526416 0.201107 O\n0.171816 0.542898 0.809263 O\n0.629897 0.001073 0.578347 O\n0.119294 0.889188 0.731445 O\n0.486065 0.167976 0.805024 O\n0.528279 0.818163 0.196012 O\n0.890847 0.100272 0.276188 O\n0.368368 0.003755 0.414268 O\n0.823628 0.454615 0.197141 O\n0.536893 0.485165 0.804138 O\n0.990521 0.207450 0.427157 O\n0.729042 0.888500 0.278811 O\n0.163854 0.223920 0.105261 O\n0.883605 0.260822 0.734805 O\n0.798167 0.620203 0.579067 O\n0.233408 0.527265 0.086311 O\n0.528826 0.155079 0.086381 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.78582843842827,
"density_atomic": 0.07791233778807344,
"volume": 462.05775647397866,
"volume_molar": 7.729380135378059,
"formula_full": "Li2 Ti4 P6 O24",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -294.92834968,
"energy_per_atom": -8.192454157777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.44034968,
"band_gap": 2.6769,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.654000Z",
"spacegroup": 1
},
{
"id": "mp-1224435",
"created_at": "2022-09-04T14:41:57.035616Z",
"structure_string": "Hf4 V6 Ru2\n1.0\n2.622577 -4.542436 0.000000\n2.622577 4.542436 0.000000\n0.000000 0.000000 8.256230\nHf V Ru\n4 6 2\ndirect\n0.333333 0.666667 0.439542 Hf\n0.666667 0.333333 0.560458 Hf\n0.666667 0.333333 0.939542 Hf\n0.333333 0.666667 0.060458 Hf\n0.829289 0.170711 0.250000 V\n0.829289 0.658577 0.250000 V\n0.341423 0.170711 0.250000 V\n0.170711 0.829289 0.750000 V\n0.170711 0.341423 0.750000 V\n0.658577 0.829289 0.750000 V\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"V",
"Ru"
],
"chemical_system": "Hf-Ru-V",
"density": 10.313409117221962,
"density_atomic": 0.06100316982376066,
"volume": 196.71108951663058,
"volume_molar": 9.871848917684247,
"formula_full": "Hf4 V6 Ru2",
"formula_reduced": "Hf2V3Ru",
"formula_anonymous": "AB2C3",
"energy": -116.48909358999998,
"energy_per_atom": -9.707424465833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.48909358999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.457000Z",
"spacegroup": 194
},
{
"id": "mp-1101430",
"created_at": "2022-09-04T14:41:57.047059Z",
"structure_string": "Ni2 H24 S4 O28\n1.0\n9.359491 0.000000 -0.040259\n0.000000 12.656858 0.000000\n-1.687394 0.000000 6.203951\nNi H S O\n2 24 4 28\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.136009 0.814916 0.990159 H\n0.028178 0.861612 0.329890 H\n0.096262 0.056223 0.662282 H\n0.238657 0.400363 0.939511 H\n0.253962 0.624005 0.907973 H\n0.214572 0.088758 0.311486 H\n0.285428 0.588758 0.688514 H\n0.246038 0.124005 0.092027 H\n0.261343 0.900362 0.060489 H\n0.403738 0.556223 0.337718 H\n0.471822 0.361612 0.670110 H\n0.363991 0.314916 0.009841 H\n0.636009 0.685084 0.990159 H\n0.528178 0.638388 0.329890 H\n0.596262 0.443777 0.662282 H\n0.738657 0.099638 0.939511 H\n0.753962 0.875995 0.907973 H\n0.714572 0.411243 0.311486 H\n0.785428 0.911242 0.688514 H\n0.746038 0.375995 0.092027 H\n0.761343 0.599638 0.060489 H\n0.903738 0.943777 0.337718 H\n0.971822 0.138388 0.670110 H\n0.863991 0.185084 0.009841 H\n0.095699 0.633992 0.270320 S\n0.404301 0.133992 0.729680 S\n0.595699 0.866008 0.270320 S\n0.904301 0.366008 0.729680 S\n0.051477 0.418802 0.752728 O\n0.995970 0.934863 0.293667 O\n0.158870 0.889626 0.973098 O\n0.080052 0.724995 0.414159 O\n0.112756 0.671176 0.061337 O\n0.167088 0.103789 0.158702 O\n0.217725 0.564834 0.384824 O\n0.282275 0.064834 0.615176 O\n0.332912 0.603789 0.841298 O\n0.387244 0.171176 0.938663 O\n0.419948 0.224995 0.585841 O\n0.341130 0.389626 0.026902 O\n0.504030 0.434863 0.706333 O\n0.448523 0.918802 0.247272 O\n0.551477 0.081198 0.752728 O\n0.495970 0.565137 0.293667 O\n0.658870 0.610374 0.973098 O\n0.580052 0.775005 0.414159 O\n0.612756 0.828824 0.061337 O\n0.667088 0.396211 0.158702 O\n0.717725 0.935166 0.384824 O\n0.782275 0.435166 0.615176 O\n0.832912 0.896211 0.841298 O\n0.887244 0.328824 0.938663 O\n0.919948 0.275005 0.585841 O\n0.841130 0.110374 0.026902 O\n0.004030 0.065137 0.706333 O\n0.948523 0.581198 0.247272 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 1.6237788619458,
"density_atomic": 0.07901142350137072,
"volume": 734.0710675715619,
"volume_molar": 7.621860856481754,
"formula_full": "Ni2 H24 S4 O28",
"formula_reduced": "NiH12(SO7)2",
"formula_anonymous": "AB2C12D14",
"energy": -327.00916119,
"energy_per_atom": -5.638088986034482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.69116119,
"band_gap": 0.2334999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9995065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.100000Z",
"spacegroup": 14
},
{
"id": "mp-1184195",
"created_at": "2022-09-04T14:41:57.073217Z",
"structure_string": "Er2 Ga6\n1.0\n3.106124 -5.379965 0.000000\n3.106124 5.379965 0.000000\n0.000000 0.000000 4.602617\nEr Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.150695 0.301389 0.250000 Ga\n0.698611 0.849305 0.250000 Ga\n0.150695 0.849305 0.250000 Ga\n0.849305 0.698611 0.750000 Ga\n0.301389 0.150695 0.750000 Ga\n0.849305 0.150695 0.750000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"Ga"
],
"chemical_system": "Er-Ga",
"density": 8.126956607496558,
"density_atomic": 0.052006414674433926,
"volume": 153.82717786028724,
"volume_molar": 11.579611472352568,
"formula_full": "Er2 Ga6",
"formula_reduced": "ErGa3",
"formula_anonymous": "AB3",
"energy": -31.35675915,
"energy_per_atom": -3.91959489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.35675915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.552000Z",
"spacegroup": 194
},
{
"id": "mp-756975",
"created_at": "2022-09-04T14:41:57.107286Z",
"structure_string": "Li3 Co6 O3 F15\n1.0\n4.499479 0.000000 0.000000\n0.293184 8.507380 0.000000\n0.160003 4.246375 7.504833\nLi Co O F\n3 6 3 15\ndirect\n0.494351 0.333821 0.336152 Li\n0.007874 0.998967 0.002801 Li\n0.489834 0.664269 0.668219 Li\n0.988117 0.351745 0.007359 Co\n0.514086 0.671517 0.003875 Co\n0.986599 0.657933 0.352930 Co\n0.512869 0.989521 0.325624 Co\n0.513203 0.307004 0.687646 Co\n0.985924 0.004780 0.658781 Co\n0.743676 0.462895 0.094057 O\n0.737237 0.780595 0.427399 O\n0.765385 0.112800 0.761620 O\n0.764096 0.119769 0.107548 F\n0.272631 0.217573 0.218784 F\n0.744431 0.108263 0.434902 F\n0.765738 0.776865 0.112315 F\n0.252599 0.567166 0.226761 F\n0.261686 0.216200 0.559752 F\n0.238211 0.883322 0.226439 F\n0.742749 0.439343 0.451317 F\n0.263652 0.535789 0.564568 F\n0.243786 0.899051 0.547864 F\n0.230582 0.231833 0.893919 F\n0.737921 0.438865 0.781805 F\n0.735651 0.784767 0.770226 F\n0.257149 0.562833 0.891575 F\n0.249963 0.882514 0.885658 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.088959980895421,
"density_atomic": 0.093986325435091,
"volume": 287.27583374505673,
"volume_molar": 6.407464843552184,
"formula_full": "Li3 Co6 O3 F15",
"formula_reduced": "LiCo2OF5",
"formula_anonymous": "ABC2D5",
"energy": -149.96978904,
"energy_per_atom": -5.554436631111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.15078904,
"band_gap": 0.4675,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.402000Z",
"spacegroup": 1
}
]
}