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=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12192",
"results": [
{
"id": "mp-973636",
"created_at": "2022-09-04T14:39:28.647868Z",
"structure_string": "Lu2 Zn1 Ga1\n1.0\n0.000000 3.493224 3.493224\n3.493224 0.000000 3.493224\n3.493224 3.493224 0.000000\nLu Zn Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Ga"
],
"chemical_system": "Ga-Lu-Zn",
"density": 9.448016224033845,
"density_atomic": 0.04691920985891239,
"volume": 85.2529275754671,
"volume_molar": 12.835128251538709,
"formula_full": "Lu2 Zn1 Ga1",
"formula_reduced": "Lu2ZnGa",
"formula_anonymous": "ABC2",
"energy": -15.22498265,
"energy_per_atom": -3.8062456625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.22498265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.738000Z",
"spacegroup": 225
},
{
"id": "mp-1218934",
"created_at": "2022-09-04T14:39:28.357667Z",
"structure_string": "Sr10 Fe4 Co1 Mo5 O30\n1.0\n-6.282486 6.282486 4.013684\n6.282486 -6.282486 4.013684\n6.282486 6.282486 -4.013684\nSr Fe Co Mo O\n10 4 1 5 30\ndirect\n0.347949 0.050579 0.900302 Sr\n0.750000 0.250000 0.500000 Sr\n0.552353 0.652051 0.702630 Sr\n0.949421 0.849723 0.297370 Sr\n0.150277 0.447647 0.099698 Sr\n0.250000 0.750000 0.500000 Sr\n0.652051 0.949421 0.099698 Sr\n0.447647 0.347949 0.297370 Sr\n0.849723 0.552353 0.900302 Sr\n0.050579 0.150277 0.702630 Sr\n0.798522 0.402233 0.200754 Fe\n0.597767 0.798522 0.396289 Fe\n0.402233 0.201478 0.603711 Fe\n0.201478 0.597767 0.799246 Fe\n0.000000 0.000000 0.000000 Co\n0.899964 0.702066 0.602031 Mo\n0.297934 0.899964 0.197898 Mo\n0.100036 0.297934 0.397969 Mo\n0.500000 0.500000 0.000000 Mo\n0.702066 0.100036 0.802102 Mo\n0.448191 0.849078 0.801218 O\n0.849078 0.047859 0.400887 O\n0.646973 0.448191 0.599114 O\n0.047859 0.646973 0.198782 O\n0.253415 0.253415 0.000000 O\n0.150922 0.952141 0.599114 O\n0.551809 0.150922 0.198782 O\n0.353027 0.551809 0.400887 O\n0.746585 0.746585 0.000000 O\n0.952141 0.353027 0.801218 O\n0.847398 0.027535 0.874934 O\n0.642282 0.427128 0.069410 O\n0.442414 0.830515 0.272929 O\n0.238728 0.230570 0.469298 O\n0.039135 0.633371 0.672506 O\n0.357718 0.572872 0.930590 O\n0.152602 0.972465 0.125066 O\n0.960865 0.366629 0.327494 O\n0.761272 0.769430 0.530702 O\n0.557586 0.169485 0.727071 O\n0.769430 0.238728 0.008157 O\n0.572872 0.642282 0.215155 O\n0.366629 0.039135 0.405763 O\n0.169485 0.442414 0.611898 O\n0.972465 0.847398 0.819863 O\n0.633371 0.960865 0.594237 O\n0.427128 0.357718 0.784845 O\n0.230570 0.761272 0.991843 O\n0.027535 0.152602 0.180137 O\n0.830515 0.557586 0.388102 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.550713969107179,
"density_atomic": 0.07890486422336881,
"volume": 633.6744951294369,
"volume_molar": 7.6321540113828075,
"formula_full": "Sr10 Fe4 Co1 Mo5 O30",
"formula_reduced": "Sr10Fe4Co(MoO6)5",
"formula_anonymous": "AB4C5D10E30",
"energy": -385.59612557,
"energy_per_atom": -7.711922511400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.31412557,
"band_gap": 0.5694999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9874116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.566000Z",
"spacegroup": 87
},
{
"id": "mp-5526",
"created_at": "2022-09-04T14:39:28.476633Z",
"structure_string": "La1 Co2 Si2\n1.0\n-1.987808 1.987808 5.106535\n1.987808 -1.987808 5.106535\n1.987808 1.987808 -5.106535\nLa Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.637373 0.637373 0.000000 Si\n0.362627 0.362627 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Co",
"Si"
],
"chemical_system": "Co-La-Si",
"density": 6.438415086219421,
"density_atomic": 0.0619490758375507,
"volume": 80.71145424528235,
"volume_molar": 9.7211147681878,
"formula_full": "La1 Co2 Si2",
"formula_reduced": "La(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -33.52062196999999,
"energy_per_atom": -6.704124393999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.66262197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.956000Z",
"spacegroup": 139
},
{
"id": "mp-1212117",
"created_at": "2022-09-04T14:39:28.477664Z",
"structure_string": "Ho4 Co4 B16\n1.0\n3.375033 0.000000 0.000000\n0.000000 5.886539 0.000000\n0.000000 0.000000 11.391222\nHo Co B\n4 4 16\ndirect\n0.500000 0.372646 0.149883 Ho\n0.500000 0.627354 0.850117 Ho\n0.500000 0.127354 0.649883 Ho\n0.500000 0.872646 0.350117 Ho\n0.500000 0.365194 0.410642 Co\n0.500000 0.634806 0.589358 Co\n0.500000 0.134806 0.910642 Co\n0.500000 0.865194 0.089358 Co\n0.000000 0.111452 0.046101 B\n0.000000 0.888548 0.953899 B\n0.000000 0.388548 0.546101 B\n0.000000 0.611452 0.453899 B\n0.000000 0.138759 0.467712 B\n0.000000 0.861241 0.532288 B\n0.000000 0.361241 0.967712 B\n0.000000 0.638759 0.032288 B\n0.000000 0.023294 0.191038 B\n0.000000 0.976706 0.808962 B\n0.000000 0.476706 0.691038 B\n0.000000 0.523294 0.308962 B\n0.000000 0.218181 0.315059 B\n0.000000 0.781819 0.684941 B\n0.000000 0.281819 0.815059 B\n0.000000 0.718181 0.184941 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Co",
"B"
],
"chemical_system": "B-Co-Ho",
"density": 7.839472314253248,
"density_atomic": 0.10604809627360186,
"volume": 226.31240770301528,
"volume_molar": 5.678688228841942,
"formula_full": "Ho4 Co4 B16",
"formula_reduced": "HoCoB4",
"formula_anonymous": "ABC4",
"energy": -168.14148218,
"energy_per_atom": -7.0058950908333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.14148218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.690000Z",
"spacegroup": 55
},
{
"id": "mp-1215001",
"created_at": "2022-09-04T14:39:28.544843Z",
"structure_string": "Ba3 Cr1 F12\n1.0\n-0.545871 -0.945477 -6.989179\n-3.981540 -6.896229 -1.217280\n-4.215832 7.031497 0.608640\nBa Cr F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Cr\n0.770616 0.359183 0.595621 F\n0.229384 0.640817 0.404379 F\n0.773685 0.891096 0.204451 F\n0.229384 0.236438 0.595621 F\n0.226315 0.108904 0.795549 F\n0.770616 0.763562 0.404379 F\n0.178717 0.792264 0.818841 F\n0.226315 0.313354 0.204451 F\n0.821283 0.207736 0.181159 F\n0.773685 0.686646 0.795549 F\n0.821283 0.026577 0.818841 F\n0.178717 0.973423 0.181159 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"F"
],
"chemical_system": "Ba-Cr-F",
"density": 2.9511709947395968,
"density_atomic": 0.04109467620968407,
"volume": 389.3448367462634,
"volume_molar": 14.654308819157617,
"formula_full": "Ba3 Cr1 F12",
"formula_reduced": "Ba3CrF12",
"formula_anonymous": "AB3C12",
"energy": -83.93778907000001,
"energy_per_atom": -5.2461118168750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.39478907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9983095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.142000Z",
"spacegroup": 12
},
{
"id": "mp-766595",
"created_at": "2022-09-04T14:39:28.409290Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n6.301261 0.000000 0.000000\n0.000000 8.606771 0.000000\n0.000000 0.996447 9.636699\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.757925 0.891523 0.361083 Li\n0.742075 0.891523 0.861083 Li\n0.498309 0.721282 0.628361 Li\n0.001691 0.721282 0.128361 Li\n0.252345 0.644178 0.362885 Li\n0.247655 0.644178 0.862885 Li\n0.747655 0.355822 0.637115 Li\n0.752345 0.355822 0.137115 Li\n0.501691 0.278718 0.371639 Li\n0.998309 0.278718 0.871639 Li\n0.242075 0.108477 0.638917 Li\n0.257925 0.108477 0.138917 Li\n0.996390 0.730220 0.622286 Ni\n0.503610 0.730220 0.122286 Ni\n0.003610 0.269780 0.377714 Ni\n0.496390 0.269780 0.877714 Ni\n0.760919 0.592915 0.388495 P\n0.739081 0.592915 0.888495 P\n0.239081 0.407085 0.611505 P\n0.260919 0.407085 0.111505 P\n0.240881 0.959120 0.400887 C\n0.259119 0.959120 0.900887 C\n0.759119 0.040880 0.599113 C\n0.740881 0.040880 0.099113 C\n0.259304 0.935336 0.274291 O\n0.773677 0.896950 0.563299 O\n0.240696 0.935336 0.774291 O\n0.242076 0.844515 0.499129 O\n0.726323 0.896950 0.063299 O\n0.257924 0.844515 0.999129 O\n0.949105 0.692367 0.329915 O\n0.560303 0.683722 0.331621 O\n0.939697 0.683722 0.831621 O\n0.550895 0.692367 0.829915 O\n0.240616 0.576104 0.651911 O\n0.762236 0.586220 0.550519 O\n0.259384 0.576104 0.151911 O\n0.737764 0.586220 0.050519 O\n0.237764 0.413780 0.449481 O\n0.759384 0.423896 0.348089 O\n0.262236 0.413780 0.949481 O\n0.740616 0.423896 0.848089 O\n0.050895 0.307633 0.670085 O\n0.439697 0.316278 0.668379 O\n0.449105 0.307633 0.170085 O\n0.060303 0.316278 0.168379 O\n0.757924 0.155485 0.500871 O\n0.226323 0.103050 0.436701 O\n0.742076 0.155485 0.000871 O\n0.740696 0.064664 0.725709 O\n0.273677 0.103050 0.936701 O\n0.759304 0.064664 0.225709 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.980229733054831,
"density_atomic": 0.09949639215987788,
"volume": 522.6320158065903,
"volume_molar": 6.052622240134292,
"formula_full": "Li12 Ni4 P4 C4 O28",
"formula_reduced": "Li3NiPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -360.33542341,
"energy_per_atom": -6.92952737326923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.93542341,
"band_gap": 3.3582,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.733000Z",
"spacegroup": 14
},
{
"id": "mp-1196682",
"created_at": "2022-09-04T14:39:28.432838Z",
"structure_string": "Cu4 H48 Pt4 C16 N32\n1.0\n14.984240 0.000000 0.000000\n0.000000 7.729917 0.000000\n0.000000 0.000000 10.809327\nCu H Pt C N\n4 48 4 16 32\ndirect\n0.200476 0.250000 0.630437 Cu\n0.700476 0.250000 0.869563 Cu\n0.799524 0.750000 0.369563 Cu\n0.299524 0.750000 0.130437 Cu\n0.088920 0.108506 0.480155 H\n0.588920 0.391494 0.019845 H\n0.911080 0.608506 0.519845 H\n0.411080 0.891494 0.980155 H\n0.911080 0.891494 0.519845 H\n0.411080 0.608506 0.980155 H\n0.088920 0.391494 0.480155 H\n0.588920 0.108506 0.019845 H\n0.159377 0.959823 0.534356 H\n0.659377 0.540177 0.965644 H\n0.840623 0.459823 0.465644 H\n0.340623 0.040177 0.034356 H\n0.840623 0.040177 0.465644 H\n0.340623 0.459823 0.034356 H\n0.159377 0.540177 0.534356 H\n0.659377 0.959823 0.965644 H\n0.073866 0.027179 0.621179 H\n0.573866 0.472821 0.878821 H\n0.926134 0.527179 0.378821 H\n0.426134 0.972821 0.121179 H\n0.926134 0.972821 0.378821 H\n0.426134 0.527179 0.121179 H\n0.073866 0.472821 0.621179 H\n0.573866 0.027179 0.878821 H\n0.240462 0.049702 0.813339 H\n0.740462 0.450298 0.686661 H\n0.759538 0.549702 0.186661 H\n0.259538 0.950298 0.313339 H\n0.759538 0.950298 0.186661 H\n0.259538 0.549702 0.313339 H\n0.240462 0.450298 0.813339 H\n0.740462 0.049702 0.686661 H\n0.264541 0.950306 0.680750 H\n0.764541 0.549694 0.819250 H\n0.735459 0.450306 0.319250 H\n0.235459 0.049694 0.180750 H\n0.735459 0.049694 0.319250 H\n0.235459 0.450306 0.180750 H\n0.264541 0.549694 0.680750 H\n0.764541 0.950306 0.819250 H\n0.333230 0.098349 0.736634 H\n0.833230 0.401651 0.763366 H\n0.666770 0.598349 0.263366 H\n0.166770 0.901651 0.236634 H\n0.666770 0.901651 0.263366 H\n0.166770 0.598349 0.236634 H\n0.333230 0.401651 0.736634 H\n0.833230 0.098349 0.763366 H\n0.510115 0.250000 0.476170 Pt\n0.010115 0.250000 0.023830 Pt\n0.489885 0.750000 0.523830 Pt\n0.989885 0.750000 0.976170 Pt\n0.377514 0.250000 0.458539 C\n0.877514 0.250000 0.041461 C\n0.622486 0.750000 0.541461 C\n0.122486 0.750000 0.958539 C\n0.524203 0.250000 0.292169 C\n0.024203 0.250000 0.207831 C\n0.475797 0.750000 0.707831 C\n0.975797 0.750000 0.792169 C\n0.642447 0.250000 0.493934 C\n0.142447 0.250000 0.006066 C\n0.357553 0.750000 0.506066 C\n0.857553 0.750000 0.993934 C\n0.489220 0.250000 0.658633 C\n0.989220 0.250000 0.841367 C\n0.510780 0.750000 0.341367 C\n0.010780 0.750000 0.158633 C\n0.299016 0.250000 0.456108 N\n0.799016 0.250000 0.043892 N\n0.700984 0.750000 0.543892 N\n0.200984 0.750000 0.956108 N\n0.532258 0.250000 0.184019 N\n0.032258 0.250000 0.315981 N\n0.467742 0.750000 0.815981 N\n0.967742 0.750000 0.684019 N\n0.721013 0.250000 0.497611 N\n0.221013 0.250000 0.002389 N\n0.278987 0.750000 0.502389 N\n0.778987 0.750000 0.997611 N\n0.469390 0.250000 0.763885 N\n0.969390 0.250000 0.736115 N\n0.530610 0.750000 0.236115 N\n0.030610 0.750000 0.263885 N\n0.121074 0.064771 0.558051 N\n0.621074 0.435229 0.941949 N\n0.878926 0.564771 0.441949 N\n0.378926 0.935229 0.058051 N\n0.878926 0.935229 0.441949 N\n0.378926 0.564771 0.058051 N\n0.121074 0.435229 0.558051 N\n0.621074 0.064771 0.941949 N\n0.267181 0.066027 0.726859 N\n0.767181 0.433973 0.773141 N\n0.732819 0.566027 0.273141 N\n0.232819 0.933973 0.226859 N\n0.732819 0.933973 0.273141 N\n0.232819 0.566027 0.226859 N\n0.267181 0.433973 0.726859 N\n0.767181 0.066027 0.773141 N\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Cu",
"H",
"Pt",
"C",
"N"
],
"chemical_system": "C-Cu-H-N-Pt",
"density": 2.2855905535181886,
"density_atomic": 0.08306635102068342,
"volume": 1252.0111780774398,
"volume_molar": 7.2497957187267,
"formula_full": "Cu4 H48 Pt4 C16 N32",
"formula_reduced": "CuH12Pt(CN2)4",
"formula_anonymous": "ABC4D8E12",
"energy": -641.25763371,
"energy_per_atom": -6.165938785673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.70563371,
"band_gap": 1.0337,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1078861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 62
},
{
"id": "mp-3151",
"created_at": "2022-09-04T14:39:28.732310Z",
"structure_string": "Li12 Ta4 O16\n1.0\n4.301759 4.295991 0.000000\n-4.301759 4.295991 0.000000\n0.000000 4.260255 8.378257\nLi Ta O\n12 4 16\ndirect\n0.305463 0.057484 0.635563 Li\n0.694537 0.942516 0.364437 Li\n0.057484 0.305463 0.135563 Li\n0.942516 0.694537 0.864437 Li\n0.432354 0.192753 0.885381 Li\n0.807247 0.567646 0.614619 Li\n0.567646 0.807247 0.114619 Li\n0.192753 0.432354 0.385381 Li\n0.644866 0.439006 0.374903 Li\n0.560994 0.355134 0.125097 Li\n0.355134 0.560994 0.625097 Li\n0.439006 0.644866 0.874903 Li\n0.938152 0.219829 0.875211 Ta\n0.780171 0.061848 0.624789 Ta\n0.061848 0.780171 0.124789 Ta\n0.219829 0.938152 0.375211 Ta\n0.052248 0.832985 0.611647 O\n0.832985 0.052248 0.111647 O\n0.167015 0.947752 0.888353 O\n0.947752 0.167015 0.388353 O\n0.288215 0.041675 0.138410 O\n0.958325 0.711785 0.361590 O\n0.711785 0.958325 0.861590 O\n0.041675 0.288215 0.638410 O\n0.578504 0.301366 0.617546 O\n0.698634 0.421496 0.882454 O\n0.421496 0.698634 0.382454 O\n0.301366 0.578504 0.117546 O\n0.821364 0.571863 0.132464 O\n0.428137 0.178636 0.367536 O\n0.178636 0.428137 0.867536 O\n0.571863 0.821364 0.632464 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 5.700585302889718,
"density_atomic": 0.10333724185878697,
"volume": 309.6657064229451,
"volume_molar": 5.827657726949411,
"formula_full": "Li12 Ta4 O16",
"formula_reduced": "Li3TaO4",
"formula_anonymous": "AB3C4",
"energy": -240.74126505,
"energy_per_atom": -7.5231645328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.74926505,
"band_gap": 4.2438,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.495000Z",
"spacegroup": 15
},
{
"id": "mp-1215870",
"created_at": "2022-09-04T14:39:28.844436Z",
"structure_string": "Yb2 Pr2 Co34\n1.0\n0.000000 0.000000 -8.169962\n-4.166863 -7.217235 0.000000\n-4.166863 7.217235 0.000000\nYb Pr Co\n2 2 34\ndirect\n0.750000 0.000046 0.999954 Yb\n0.250000 0.999954 0.000046 Yb\n0.250000 0.666698 0.333302 Pr\n0.750000 0.333302 0.666698 Pr\n0.608057 0.666669 0.333331 Co\n0.391943 0.333331 0.666669 Co\n0.108057 0.333331 0.666669 Co\n0.891943 0.666669 0.333331 Co\n0.482370 0.834798 0.669614 Co\n0.482357 0.834814 0.165186 Co\n0.482370 0.330386 0.165202 Co\n0.517630 0.165202 0.330386 Co\n0.517643 0.165186 0.834814 Co\n0.517630 0.669614 0.834798 Co\n0.982370 0.165202 0.330386 Co\n0.982357 0.165186 0.834814 Co\n0.982370 0.669614 0.834798 Co\n0.017630 0.834798 0.669614 Co\n0.017643 0.834814 0.165186 Co\n0.017630 0.330386 0.165202 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.671630 0.049650 Co\n0.750000 0.378038 0.328298 Co\n0.750000 0.950323 0.621959 Co\n0.750000 0.378041 0.049677 Co\n0.750000 0.950350 0.328370 Co\n0.750000 0.671702 0.621962 Co\n0.250000 0.328370 0.950350 Co\n0.250000 0.621962 0.671702 Co\n0.250000 0.049677 0.378041 Co\n0.250000 0.621959 0.950323 Co\n0.250000 0.049650 0.671630 Co\n0.250000 0.328298 0.378038 Co\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Yb",
"Pr",
"Co"
],
"chemical_system": "Co-Pr-Yb",
"density": 8.892888022658484,
"density_atomic": 0.07733097681807587,
"volume": 491.39428419993294,
"volume_molar": 7.78748828450379,
"formula_full": "Yb2 Pr2 Co34",
"formula_reduced": "YbPrCo17",
"formula_anonymous": "ABC17",
"energy": -255.07565467000003,
"energy_per_atom": -6.712517228157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.07565467000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.3603998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.803000Z",
"spacegroup": 194
},
{
"id": "mp-31479",
"created_at": "2022-09-04T14:39:28.469559Z",
"structure_string": "Ca12 Ga8 Pt8\n1.0\n5.808577 0.000000 0.000000\n0.000000 7.928910 0.000000\n0.000000 0.000000 13.913767\nCa Ga Pt\n12 8 8\ndirect\n0.143026 0.606865 0.098438 Ca\n0.143026 0.893135 0.901562 Ca\n0.856974 0.106865 0.401562 Ca\n0.856974 0.393135 0.598438 Ca\n0.856974 0.393135 0.901562 Ca\n0.856974 0.106865 0.098438 Ca\n0.143026 0.893135 0.598438 Ca\n0.143026 0.606865 0.401562 Ca\n0.370924 0.257277 0.250000 Ca\n0.370924 0.242723 0.750000 Ca\n0.629076 0.757277 0.250000 Ca\n0.629076 0.742723 0.750000 Ca\n0.378043 0.250000 0.000000 Ga\n0.621957 0.750000 0.500000 Ga\n0.621957 0.750000 0.000000 Ga\n0.378043 0.250000 0.500000 Ga\n0.858142 0.408352 0.250000 Ga\n0.858142 0.091648 0.750000 Ga\n0.141858 0.908352 0.250000 Ga\n0.141858 0.591648 0.750000 Ga\n0.639009 0.468467 0.094080 Pt\n0.639009 0.031533 0.905920 Pt\n0.360991 0.968467 0.405920 Pt\n0.360991 0.531533 0.594080 Pt\n0.360991 0.531533 0.905920 Pt\n0.360991 0.968467 0.094080 Pt\n0.639009 0.031533 0.594080 Pt\n0.639009 0.468467 0.405920 Pt\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Pt"
],
"chemical_system": "Ca-Ga-Pt",
"density": 6.7358577957415475,
"density_atomic": 0.04369483119055834,
"volume": 640.8080598340952,
"volume_molar": 13.782272630226513,
"formula_full": "Ca12 Ga8 Pt8",
"formula_reduced": "Ca3(GaPt)2",
"formula_anonymous": "A2B2C3",
"energy": -120.87699858,
"energy_per_atom": -4.317035663571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.87699858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.875000Z",
"spacegroup": 57
},
{
"id": "mp-531564",
"created_at": "2022-09-04T14:39:28.476654Z",
"structure_string": "Ce10 Y22 O53\n1.0\n9.375008 0.000000 0.000000\n-3.144016 8.843854 0.000000\n-0.068924 -0.041496 15.278746\nCe Y O\n10 22 53\ndirect\n0.880253 0.142720 0.886070 Ce\n0.382613 0.601334 0.868460 Ce\n0.763381 0.762057 0.512502 Ce\n0.016705 0.515304 0.511638 Ce\n0.092801 0.864969 0.873755 Ce\n0.253870 0.253370 0.005317 Ce\n0.631452 0.359372 0.611552 Ce\n0.520990 0.016747 0.013457 Ce\n0.586749 0.343055 0.372430 Ce\n0.140798 0.862232 0.113628 Ce\n0.378670 0.655917 0.626885 Y\n0.604336 0.344847 0.872376 Y\n0.359111 0.643717 0.384724 Y\n0.734763 0.760973 0.985054 Y\n0.487951 0.013798 0.733648 Y\n0.879180 0.162994 0.131220 Y\n0.023994 0.506057 0.999369 Y\n0.231094 0.230625 0.757168 Y\n0.980664 0.514298 0.235692 Y\n0.100057 0.846875 0.372278 Y\n0.231229 0.261166 0.485463 Y\n0.113510 0.870414 0.640177 Y\n0.882733 0.094714 0.367957 Y\n0.025701 0.498399 0.754320 Y\n0.898907 0.141757 0.612339 Y\n0.738098 0.743707 0.750520 Y\n0.740589 0.741431 0.244257 Y\n0.605963 0.368935 0.140415 Y\n0.527603 0.989996 0.256076 Y\n0.398787 0.637123 0.114895 Y\n0.525240 0.996683 0.496279 Y\n0.236870 0.248501 0.251073 Y\n0.851597 0.895986 0.862008 O\n0.864081 0.393212 0.879298 O\n0.974467 0.744332 0.002324 O\n0.506595 0.781469 0.756446 O\n0.371929 0.404355 0.363539 O\n0.613130 0.099218 0.869227 O\n0.257719 0.502364 0.514180 O\n0.502711 0.271276 0.734349 O\n0.636210 0.596712 0.872387 O\n0.365847 0.895216 0.608960 O\n0.469247 0.233301 0.501227 O\n0.357861 0.892390 0.377797 O\n0.365352 0.353859 0.876828 O\n0.493194 0.769364 0.984251 O\n0.007614 0.287313 0.256571 O\n0.245776 0.983736 0.764719 O\n0.105227 0.599956 0.369193 O\n0.266936 0.484984 0.740996 O\n0.765422 0.004197 0.015049 O\n0.003817 0.775560 0.233222 O\n0.153184 0.139463 0.613397 O\n0.131908 0.096765 0.372454 O\n0.018016 0.772030 0.507280 O\n0.114123 0.117121 0.885903 O\n0.857654 0.404816 0.112002 O\n0.160045 0.648765 0.873579 O\n0.130841 0.634196 0.632978 O\n0.630817 0.135375 0.133923 O\n0.989865 0.272712 0.483769 O\n0.863847 0.890444 0.640477 O\n0.841820 0.826614 0.377078 O\n0.981631 0.229169 0.754493 O\n0.265647 0.977998 0.989080 O\n0.733773 0.491482 0.269957 O\n0.771404 0.986518 0.237975 O\n0.874051 0.396539 0.632768 O\n0.968895 0.719464 0.758077 O\n0.652051 0.636136 0.110263 O\n0.514774 0.266172 0.006276 O\n0.770386 0.997340 0.496928 O\n0.657488 0.142776 0.373431 O\n0.647881 0.122715 0.626082 O\n0.520301 0.746783 0.494568 O\n0.361395 0.388359 0.139032 O\n0.494608 0.719445 0.261030 O\n0.748330 0.489414 0.483011 O\n0.618908 0.590787 0.635214 O\n0.382065 0.887729 0.136155 O\n0.463042 0.209657 0.257513 O\n0.267762 0.498766 0.994819 O\n0.147811 0.620816 0.129137 O\n0.013363 0.262533 0.006495 O\n0.123423 0.092317 0.133590 O\n",
"nsites": 85,
"nelements": 3,
"elements": [
"Ce",
"Y",
"O"
],
"chemical_system": "Ce-O-Y",
"density": 5.5121376181307875,
"density_atomic": 0.0670993021304759,
"volume": 1266.7791959254039,
"volume_molar": 8.974967799649884,
"formula_full": "Ce10 Y22 O53",
"formula_reduced": "Ce10Y22O53",
"formula_anonymous": "A10B22C53",
"energy": -798.0001856199999,
"energy_per_atom": -9.388237477882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -761.5891856199999,
"band_gap": 1.8209,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.355000Z",
"spacegroup": 1
},
{
"id": "mp-1206856",
"created_at": "2022-09-04T14:39:28.481025Z",
"structure_string": "Dy2 B6 Mo2\n1.0\n3.174533 0.000000 0.000000\n0.000000 5.456884 0.000000\n0.000000 1.439490 6.692504\nDy B Mo\n2 6 2\ndirect\n0.250000 0.323734 0.709350 Dy\n0.750000 0.676266 0.290650 Dy\n0.250000 0.920421 0.524316 B\n0.750000 0.079579 0.475684 B\n0.250000 0.912379 0.004336 B\n0.750000 0.087621 0.995664 B\n0.250000 0.583622 0.006370 B\n0.750000 0.416378 0.993630 B\n0.250000 0.187902 0.219836 Mo\n0.750000 0.812098 0.780164 Mo\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"B",
"Mo"
],
"chemical_system": "B-Dy-Mo",
"density": 8.332384377661937,
"density_atomic": 0.08625549914575417,
"volume": 115.93463720037192,
"volume_molar": 6.981747041801721,
"formula_full": "Dy2 B6 Mo2",
"formula_reduced": "DyB3Mo",
"formula_anonymous": "ABC3",
"energy": -77.13843686,
"energy_per_atom": -7.713843686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.13843686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.789000Z",
"spacegroup": 11
}
]
}