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=-formation_energy&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=102",
"results": [
{
"id": "mp-1235071",
"created_at": "2022-09-04T14:47:09.279404Z",
"structure_string": "Li1 Cu1 P4 Ru2 O14\n1.0\n4.906548 -0.005662 0.164899\n-2.098450 -6.479895 0.234291\n0.019426 0.079705 -8.404918\nLi Cu P Ru O\n1 1 4 2 14\ndirect\n0.428991 0.532874 0.061611 Li\n0.009200 0.999568 0.507717 Cu\n0.385170 0.759036 0.802705 P\n0.604359 0.238784 0.198782 P\n0.032057 0.657964 0.272184 P\n0.963014 0.344389 0.729683 P\n0.498726 0.498892 0.500293 Ru\n0.995799 0.000440 0.998722 Ru\n0.141168 0.831870 0.162418 O\n0.850022 0.165499 0.834320 O\n0.478616 0.757868 0.631170 O\n0.514754 0.237222 0.371574 O\n0.197187 0.521251 0.840862 O\n0.788793 0.481168 0.166708 O\n0.195398 0.898733 0.819811 O\n0.794569 0.101618 0.177356 O\n0.271413 0.563867 0.309301 O\n0.733443 0.439215 0.681264 O\n0.616466 0.778622 0.937370 O\n0.367968 0.225942 0.068790 O\n0.131237 0.287020 0.586720 O\n0.876650 0.715195 0.418762 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Li-O-P-Ru",
"density": 3.8558548695710755,
"density_atomic": 0.08232712026016312,
"volume": 267.22664330390137,
"volume_molar": 7.314893003629116,
"formula_full": "Li1 Cu1 P4 Ru2 O14",
"formula_reduced": "LiCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -162.19653173,
"energy_per_atom": -7.372569624090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.57853173,
"band_gap": 0.0079000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8960992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.543000Z",
"spacegroup": 1
},
{
"id": "mp-1220378",
"created_at": "2022-09-04T14:47:09.309949Z",
"structure_string": "Nb1 Mo3 C4\n1.0\n10.358032 -1.554609 0.000000\n10.358032 1.554609 0.000000\n10.124705 0.000000 2.682534\nNb Mo C\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250406 0.250406 0.250406 Mo\n0.500000 0.500000 0.500000 Mo\n0.749594 0.749594 0.749594 Mo\n0.874577 0.874577 0.874577 C\n0.125423 0.125423 0.125423 C\n0.376239 0.376239 0.376239 C\n0.623761 0.623761 0.623761 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Mo",
"C"
],
"chemical_system": "C-Mo-Nb",
"density": 8.241362197847382,
"density_atomic": 0.09260113933885115,
"volume": 86.39202559620743,
"volume_molar": 6.503311733523551,
"formula_full": "Nb1 Mo3 C4",
"formula_reduced": "NbMo3C4",
"formula_anonymous": "AB3C4",
"energy": -78.99504802,
"energy_per_atom": -9.8743810025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.99504802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.471000Z",
"spacegroup": 166
},
{
"id": "mp-1035445",
"created_at": "2022-09-04T14:47:09.311260Z",
"structure_string": "Li1 Mg14 Fe1 O16\n1.0\n8.515785 0.000000 0.000000\n0.000000 8.515785 0.000000\n0.000000 0.000000 4.248862\nLi Mg Fe O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.255181 0.500000 Mg\n0.000000 0.744819 0.500000 Mg\n0.500000 0.257645 0.500000 Mg\n0.500000 0.742355 0.500000 Mg\n0.255181 0.000000 0.500000 Mg\n0.257645 0.500000 0.500000 Mg\n0.744819 0.000000 0.500000 Mg\n0.742355 0.500000 0.500000 Mg\n0.257330 0.257330 0.000000 Mg\n0.257330 0.742670 0.000000 Mg\n0.742670 0.257330 0.000000 Mg\n0.742670 0.742670 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.240400 0.000000 0.000000 O\n0.239989 0.500000 0.000000 O\n0.759600 0.000000 0.000000 O\n0.760011 0.500000 0.000000 O\n0.247987 0.247987 0.500000 O\n0.247987 0.752013 0.500000 O\n0.752013 0.247987 0.500000 O\n0.752013 0.752013 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.240400 0.000000 O\n0.000000 0.759600 0.000000 O\n0.500000 0.239989 0.000000 O\n0.500000 0.760011 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mg-O",
"density": 3.551755710943304,
"density_atomic": 0.10385513538992625,
"volume": 308.121499046295,
"volume_molar": 5.798596995121857,
"formula_full": "Li1 Mg14 Fe1 O16",
"formula_reduced": "LiMg14FeO16",
"formula_anonymous": "ABC14D16",
"energy": -204.68123268,
"energy_per_atom": -6.39628852125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.43323268,
"band_gap": 1.7675999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.466000Z",
"spacegroup": 123
},
{
"id": "mp-1219038",
"created_at": "2022-09-04T14:47:09.318256Z",
"structure_string": "Sm1 U1 Te6\n1.0\n2.185267 -12.789556 0.000000\n2.185267 12.789556 0.000000\n0.000000 0.000000 4.393234\nSm U Te\n1 1 6\ndirect\n0.832047 0.167953 0.000000 Sm\n0.165434 0.834566 0.500000 U\n0.429290 0.570710 0.000000 Te\n0.575008 0.424992 0.500000 Te\n0.701921 0.298079 0.000000 Te\n0.291768 0.708232 0.500000 Te\n0.074983 0.925017 0.000000 Te\n0.929550 0.070450 0.500000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"U",
"Te"
],
"chemical_system": "Sm-Te-U",
"density": 7.803266254309085,
"density_atomic": 0.032577344465084555,
"volume": 245.5694327256835,
"volume_molar": 18.485671127842707,
"formula_full": "Sm1 U1 Te6",
"formula_reduced": "SmUTe6",
"formula_anonymous": "ABC6",
"energy": -43.41287342,
"energy_per_atom": -5.4266091775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.88087342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4521589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.320000Z",
"spacegroup": 38
},
{
"id": "mp-12388",
"created_at": "2022-09-04T14:47:09.839193Z",
"structure_string": "Er3 Al3 Ni1 Ge2\n1.0\n3.446902 -5.970209 0.000000\n3.446902 5.970209 0.000000\n0.000000 0.000000 4.153817\nEr Al Ni Ge\n3 3 1 2\ndirect\n0.595794 0.595794 0.500000 Er\n0.404206 0.000000 0.500000 Er\n0.000000 0.404206 0.500000 Er\n0.000000 0.771395 0.000000 Al\n0.228605 0.228605 0.000000 Al\n0.771395 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Er",
"Al",
"Ni",
"Ge"
],
"chemical_system": "Al-Er-Ge-Ni",
"density": 7.6411666271231224,
"density_atomic": 0.05264373369828955,
"volume": 170.96051833216418,
"volume_molar": 11.43942561998726,
"formula_full": "Er3 Al3 Ni1 Ge2",
"formula_reduced": "Er3Al3NiGe2",
"formula_anonymous": "AB2C3D3",
"energy": -46.62952922,
"energy_per_atom": -5.181058802222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.62952922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.413000Z",
"spacegroup": 189
},
{
"id": "mp-18636",
"created_at": "2022-09-04T14:47:09.961793Z",
"structure_string": "Ba6 Sn10\n1.0\n4.552268 -5.586985 0.000000\n4.552268 5.586985 0.000000\n0.000000 0.000000 11.319273\nBa Sn\n6 10\ndirect\n0.294663 0.705337 0.500000 Ba\n0.705337 0.294663 0.000000 Ba\n0.705337 0.294663 0.500000 Ba\n0.294663 0.705337 0.000000 Ba\n0.850399 0.850399 0.750000 Ba\n0.149601 0.149601 0.250000 Ba\n0.806878 0.806878 0.439642 Sn\n0.193122 0.193122 0.939642 Sn\n0.806878 0.806878 0.060358 Sn\n0.193122 0.193122 0.560358 Sn\n0.403774 0.019779 0.750000 Sn\n0.596226 0.980221 0.250000 Sn\n0.550657 0.550657 0.250000 Sn\n0.449343 0.449343 0.750000 Sn\n0.980221 0.596226 0.250000 Sn\n0.019779 0.403774 0.750000 Sn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ba",
"Sn"
],
"chemical_system": "Ba-Sn",
"density": 5.799902596242446,
"density_atomic": 0.027788565317971716,
"volume": 575.7763964033188,
"volume_molar": 21.671290658914646,
"formula_full": "Ba6 Sn10",
"formula_reduced": "Ba3Sn5",
"formula_anonymous": "A3B5",
"energy": -61.62469614,
"energy_per_atom": -3.85154350875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.62469614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.137000Z",
"spacegroup": 63
},
{
"id": "mp-728783",
"created_at": "2022-09-04T14:47:09.225691Z",
"structure_string": "Na2 Cd8 Ge10 O30\n1.0\n7.246691 0.000000 0.000000\n-0.643542 8.109982 0.000000\n-0.663180 -3.652971 11.796833\nNa Cd Ge O\n2 8 10 30\ndirect\n0.627899 0.827193 0.362229 Na\n0.372101 0.172807 0.637771 Na\n0.936654 0.904960 0.850242 Cd\n0.063346 0.095040 0.149758 Cd\n0.870456 0.688865 0.555148 Cd\n0.129544 0.311135 0.444852 Cd\n0.828737 0.462686 0.264428 Cd\n0.171263 0.537314 0.735572 Cd\n0.729608 0.262164 0.976831 Cd\n0.270392 0.737836 0.023169 Cd\n0.574443 0.037083 0.169133 Ge\n0.425557 0.962917 0.830867 Ge\n0.639942 0.241450 0.445216 Ge\n0.360058 0.758550 0.554784 Ge\n0.688148 0.497577 0.772899 Ge\n0.311852 0.502423 0.227101 Ge\n0.779077 0.688124 0.044525 Ge\n0.220923 0.311876 0.955475 Ge\n0.875504 0.150984 0.647819 Ge\n0.124496 0.849016 0.352181 Ge\n0.556567 0.077247 0.318147 O\n0.443433 0.922753 0.681853 O\n0.966281 0.823948 0.024291 O\n0.033719 0.176052 0.975709 O\n0.865700 0.623672 0.732979 O\n0.134300 0.376328 0.267021 O\n0.708006 0.101659 0.527300 O\n0.291994 0.898341 0.472700 O\n0.826229 0.387127 0.436359 O\n0.173771 0.612873 0.563641 O\n0.753866 0.180144 0.148739 O\n0.246134 0.819856 0.851261 O\n0.632852 0.579918 0.916466 O\n0.367148 0.420082 0.083534 O\n0.621624 0.811385 0.135176 O\n0.378376 0.188615 0.864824 O\n0.922237 0.961374 0.678075 O\n0.077763 0.038626 0.321925 O\n0.759156 0.285683 0.765280 O\n0.240844 0.714317 0.234720 O\n0.566016 0.681277 0.497535 O\n0.433984 0.318723 0.502465 O\n0.925406 0.733204 0.378738 O\n0.074594 0.266796 0.621262 O\n0.645147 0.979489 0.900484 O\n0.354853 0.020511 0.099516 O\n0.837622 0.516541 0.093909 O\n0.162378 0.483459 0.906091 O\n0.527452 0.522016 0.305535 O\n0.472548 0.477984 0.694465 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-Na-O",
"density": 5.153420338419965,
"density_atomic": 0.07211821007083433,
"volume": 693.3061698410169,
"volume_molar": 8.35037468911814,
"formula_full": "Na2 Cd8 Ge10 O30",
"formula_reduced": "NaCd4(GeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -297.58343429,
"energy_per_atom": -5.9516686858000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.97343429,
"band_gap": 0.5545,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.604000Z",
"spacegroup": 2
},
{
"id": "mp-27736",
"created_at": "2022-09-04T14:47:09.268119Z",
"structure_string": "Re8 P20\n1.0\n-7.383761 0.000000 0.000000\n-0.423981 -8.275081 0.000000\n3.173913 2.745063 7.276542\nRe P\n8 20\ndirect\n0.425703 0.578078 0.142758 Re\n0.574297 0.421922 0.857242 Re\n0.943515 0.911668 0.097797 Re\n0.056485 0.088332 0.902203 Re\n0.821566 0.480135 0.250466 Re\n0.178434 0.519865 0.749534 Re\n0.303936 0.141836 0.290368 Re\n0.696064 0.858164 0.709632 Re\n0.976667 0.218739 0.168481 P\n0.023333 0.781261 0.831519 P\n0.270671 0.843020 0.259741 P\n0.729329 0.156980 0.740259 P\n0.465449 0.693035 0.944612 P\n0.534551 0.306965 0.055388 P\n0.281141 0.252639 0.595548 P\n0.718859 0.747361 0.404452 P\n0.136571 0.040217 0.632120 P\n0.863429 0.959783 0.367880 P\n0.319648 0.834707 0.535258 P\n0.680352 0.165293 0.464742 P\n0.398296 0.084766 0.046570 P\n0.601704 0.915234 0.953430 P\n0.839211 0.416881 0.520771 P\n0.160789 0.583119 0.479229 P\n0.624332 0.548903 0.636678 P\n0.375668 0.451097 0.363322 P\n0.107411 0.414618 0.952067 P\n0.892589 0.585382 0.047933 P\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Re",
"P"
],
"chemical_system": "P-Re",
"density": 7.877307102192553,
"density_atomic": 0.06297716501867648,
"volume": 444.6055961981828,
"volume_molar": 9.562419582104205,
"formula_full": "Re8 P20",
"formula_reduced": "Re2P5",
"formula_anonymous": "A2B5",
"energy": -218.09409566,
"energy_per_atom": -7.789074845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.09409566,
"band_gap": 0.4851999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.634000Z",
"spacegroup": 2
},
{
"id": "mp-1219604",
"created_at": "2022-09-04T14:47:09.269307Z",
"structure_string": "Rb1 Pr1 Ti1 Nb1 O6 F1\n1.0\n3.863143 0.000000 0.000000\n0.000000 3.901046 0.000000\n0.000000 0.000000 11.282475\nRb Pr Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.504549 Rb\n0.500000 0.500000 0.999669 Pr\n0.000000 0.000000 0.794928 Ti\n0.000000 0.000000 0.204303 Nb\n0.000000 0.000000 0.644035 O\n0.000000 0.000000 0.364389 O\n0.500000 0.000000 0.835257 O\n0.500000 0.000000 0.163382 O\n0.000000 0.500000 0.160674 O\n0.000000 0.000000 0.996817 O\n0.000000 0.500000 0.831996 F\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Rb",
"Pr",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O-Pr-Rb-Ti",
"density": 4.708681310829411,
"density_atomic": 0.06469436424231706,
"volume": 170.0302666055851,
"volume_molar": 9.308601808719645,
"formula_full": "Rb1 Pr1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbPrTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -91.21889917,
"energy_per_atom": -8.292627197272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.63489917,
"band_gap": 0.9506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.696000Z",
"spacegroup": 25
},
{
"id": "mp-18527",
"created_at": "2022-09-04T14:47:09.277407Z",
"structure_string": "Cs4 Mo4 P4 O24\n1.0\n7.969108 -0.035968 -3.161662\n-2.576075 7.541341 -3.161662\n-0.002258 -0.003142 9.910004\nCs Mo P O\n4 4 4 24\ndirect\n0.067782 0.317781 0.250000 Cs\n0.682219 0.932218 0.250000 Cs\n0.932218 0.682218 0.749999 Cs\n0.317781 0.067781 0.750000 Cs\n0.591426 0.408574 0.250000 Mo\n0.158575 0.841426 0.250000 Mo\n0.841426 0.158575 0.750000 Mo\n0.408574 0.591425 0.750000 Mo\n0.505185 0.755185 0.510369 P\n0.244815 0.494815 0.989631 P\n0.494816 0.244816 0.489631 P\n0.755185 0.505184 0.010369 P\n0.597823 0.676867 0.408046 O\n0.268821 0.689778 0.091955 O\n0.323134 0.402177 0.091954 O\n0.310222 0.731179 0.408046 O\n0.402176 0.323134 0.591954 O\n0.731179 0.310223 0.908045 O\n0.676866 0.597823 0.908046 O\n0.689778 0.268821 0.591955 O\n0.666723 0.519556 0.125909 O\n0.393647 0.040814 0.374091 O\n0.480444 0.333277 0.374091 O\n0.959186 0.606353 0.125909 O\n0.920042 0.066470 0.611175 O\n0.455295 0.808868 0.888826 O\n0.933530 0.079959 0.888825 O\n0.191133 0.544706 0.611176 O\n0.079959 0.933530 0.388826 O\n0.544706 0.191133 0.111175 O\n0.333277 0.480444 0.874091 O\n0.808867 0.455295 0.388825 O\n0.040814 0.393646 0.874091 O\n0.519556 0.666723 0.625910 O\n0.606353 0.959185 0.625909 O\n0.066469 0.920042 0.111175 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"P",
"O"
],
"chemical_system": "Cs-Mo-O-P",
"density": 3.9754664503726826,
"density_atomic": 0.0605559055348913,
"volume": 594.491976992358,
"volume_molar": 9.944762128162948,
"formula_full": "Cs4 Mo4 P4 O24",
"formula_reduced": "CsMoPO6",
"formula_anonymous": "ABCD6",
"energy": -273.15893755,
"energy_per_atom": -7.587748265277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.86293755,
"band_gap": 6.5766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0079852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.158000Z",
"spacegroup": 70
},
{
"id": "mp-1199930",
"created_at": "2022-09-04T14:47:09.297826Z",
"structure_string": "Y4 Co28 Cu6\n1.0\n4.159112 -7.203794 0.000000\n4.159112 7.203794 0.000000\n0.000000 0.000000 8.147198\nY Co Cu\n4 28 6\ndirect\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.333333 0.666667 0.389558 Co\n0.666667 0.333333 0.610442 Co\n0.666667 0.333333 0.889558 Co\n0.333333 0.666667 0.110442 Co\n0.327259 0.374138 0.250000 Co\n0.625862 0.953121 0.250000 Co\n0.046879 0.672741 0.250000 Co\n0.625862 0.672741 0.250000 Co\n0.046879 0.374138 0.250000 Co\n0.327259 0.953121 0.250000 Co\n0.672741 0.625862 0.750000 Co\n0.374138 0.046879 0.750000 Co\n0.953121 0.327259 0.750000 Co\n0.374138 0.327259 0.750000 Co\n0.953121 0.625862 0.750000 Co\n0.672741 0.046879 0.750000 Co\n0.161467 0.838533 0.514154 Co\n0.161467 0.322934 0.514154 Co\n0.677066 0.838533 0.514154 Co\n0.838533 0.161467 0.485846 Co\n0.838533 0.677066 0.485846 Co\n0.322934 0.161467 0.485846 Co\n0.838533 0.161467 0.014154 Co\n0.838533 0.677066 0.014154 Co\n0.322934 0.161467 0.014154 Co\n0.161467 0.838533 0.985846 Co\n0.161467 0.322934 0.985846 Co\n0.677066 0.838533 0.985846 Co\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Co",
"Cu"
],
"chemical_system": "Co-Cu-Y",
"density": 8.11907587076292,
"density_atomic": 0.0778365232905699,
"volume": 488.20268934858495,
"volume_molar": 7.736908722809821,
"formula_full": "Y4 Co28 Cu6",
"formula_reduced": "Y2Co14Cu3",
"formula_anonymous": "A2B3C14",
"energy": -250.42613141,
"energy_per_atom": -6.590161352894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.42613141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.5346234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.825000Z",
"spacegroup": 194
},
{
"id": "mp-9964",
"created_at": "2022-09-04T14:47:09.300150Z",
"structure_string": "Ti3 Tl1 N1\n1.0\n4.214039 0.000000 0.000000\n0.000000 4.214039 0.000000\n0.000000 0.000000 4.214039\nTi Tl N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Tl",
"N"
],
"chemical_system": "N-Ti-Tl",
"density": 8.032508960953571,
"density_atomic": 0.06681505843451964,
"volume": 74.83343002536053,
"volume_molar": 9.013148983326628,
"formula_full": "Ti3 Tl1 N1",
"formula_reduced": "Ti3TlN",
"formula_anonymous": "ABC3",
"energy": -38.51669799,
"energy_per_atom": -7.7033395979999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.15569799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.743000Z",
"spacegroup": 221
}
]
}