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=11526",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11524",
"results": [
{
"id": "mp-1220688",
"created_at": "2022-09-04T14:40:35.007629Z",
"structure_string": "Nb3 Re3 B4\n1.0\n4.088920 -4.815118 0.000000\n4.088920 4.815118 0.000000\n0.000000 0.000000 3.112720\nNb Re B\n3 3 4\ndirect\n0.464873 0.945327 0.000000 Nb\n0.054673 0.535127 0.000000 Nb\n0.813992 0.186008 0.500000 Nb\n0.108043 0.891957 0.500000 Re\n0.695047 0.651897 0.500000 Re\n0.348103 0.304953 0.500000 Re\n0.432248 0.567752 0.000000 B\n0.623946 0.376054 0.000000 B\n0.101336 0.142259 0.000000 B\n0.857741 0.898664 0.000000 B\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nb",
"Re",
"B"
],
"chemical_system": "B-Nb-Re",
"density": 11.929832794841335,
"density_atomic": 0.08158576687359619,
"volume": 122.57039901939473,
"volume_molar": 7.3813619590416115,
"formula_full": "Nb3 Re3 B4",
"formula_reduced": "Nb3Re3B4",
"formula_anonymous": "A3B3C4",
"energy": -97.81983323999998,
"energy_per_atom": -9.781983323999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.81983323999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.670000Z",
"spacegroup": 38
},
{
"id": "mp-1022576",
"created_at": "2022-09-04T14:40:33.689370Z",
"structure_string": "Mg12 Zn2 C2\n1.0\n3.441926 0.000000 0.000000\n0.000000 8.553803 0.000000\n0.000000 0.000000 10.192763\nMg Zn C\n12 2 2\ndirect\n0.000000 0.661561 0.133834 Mg\n0.000000 0.338439 0.133834 Mg\n0.000000 0.500000 0.881398 Mg\n0.500000 0.762228 0.891731 Mg\n0.500000 0.237772 0.891731 Mg\n0.500000 0.500000 0.631053 Mg\n0.000000 0.161561 0.633834 Mg\n0.000000 0.838439 0.633834 Mg\n0.000000 0.000000 0.381398 Mg\n0.500000 0.262228 0.391731 Mg\n0.500000 0.737772 0.391731 Mg\n0.500000 0.000000 0.131053 Mg\n0.000000 0.500000 0.412146 Zn\n0.000000 0.000000 0.912146 Zn\n0.500000 0.500000 0.024273 C\n0.500000 0.000000 0.524273 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"C"
],
"chemical_system": "C-Mg-Zn",
"density": 2.4706844280329276,
"density_atomic": 0.053317193812296035,
"volume": 300.09081228708766,
"volume_molar": 11.29493195234737,
"formula_full": "Mg12 Zn2 C2",
"formula_reduced": "Mg6ZnC",
"formula_anonymous": "ABC6",
"energy": -36.26379463,
"energy_per_atom": -2.266487164375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.26379463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.108000Z",
"spacegroup": 38
},
{
"id": "mp-754719",
"created_at": "2022-09-04T14:40:33.692798Z",
"structure_string": "V4 Si4 O14\n1.0\n-0.938503 0.000036 4.600664\n0.000434 8.432863 0.000159\n-6.350176 -0.000327 0.028429\nV Si O\n4 4 14\ndirect\n0.000007 0.187337 0.499970 V\n0.000004 0.312692 0.000027 V\n0.999948 0.683703 0.999976 V\n0.000035 0.816298 0.500004 V\n0.405123 0.501590 0.270733 Si\n0.405150 0.998418 0.770650 Si\n0.594831 0.501580 0.729351 Si\n0.594893 0.998411 0.229285 Si\n0.500024 0.999899 0.999969 O\n0.499986 0.500075 0.500023 O\n0.725352 0.498799 0.102974 O\n0.725444 0.001159 0.602925 O\n0.274563 0.498845 0.897069 O\n0.274621 0.001194 0.397035 O\n0.206094 0.341339 0.261939 O\n0.215126 0.835066 0.758439 O\n0.215134 0.664928 0.258518 O\n0.206082 0.158682 0.761973 O\n0.793911 0.341327 0.738062 O\n0.784881 0.835060 0.241482 O\n0.784867 0.664926 0.741564 O\n0.793926 0.158673 0.238030 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 3.643664929294952,
"density_atomic": 0.0893795492663939,
"volume": 246.1413173435173,
"volume_molar": 6.7377166358840475,
"formula_full": "V4 Si4 O14",
"formula_reduced": "V2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -190.87127606,
"energy_per_atom": -8.675967093636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.45327606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.054000Z",
"spacegroup": 12
},
{
"id": "mp-1193646",
"created_at": "2022-09-04T14:40:33.699642Z",
"structure_string": "Y6 Mn14 Fe9\n1.0\n0.000000 5.997850 5.997850\n5.997850 0.000000 5.997850\n5.997850 5.997850 0.000000\nY Mn Fe\n6 14 9\ndirect\n0.706393 0.706393 0.293607 Y\n0.293607 0.706393 0.293607 Y\n0.706393 0.293607 0.293607 Y\n0.293607 0.293607 0.706393 Y\n0.706393 0.293607 0.706393 Y\n0.293607 0.706393 0.706393 Y\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.880353 0.880353 0.358942 Mn\n0.880353 0.358942 0.880353 Mn\n0.358942 0.880353 0.880353 Mn\n0.880353 0.880353 0.880353 Mn\n0.119647 0.119647 0.641058 Mn\n0.119647 0.641058 0.119647 Mn\n0.641058 0.119647 0.119647 Mn\n0.119647 0.119647 0.119647 Mn\n0.000000 0.000000 0.000000 Fe\n0.679900 0.679900 0.960299 Fe\n0.679900 0.960299 0.679900 Fe\n0.960299 0.679900 0.679900 Fe\n0.679900 0.679900 0.679900 Fe\n0.320100 0.320100 0.039701 Fe\n0.320100 0.039701 0.320100 Fe\n0.039701 0.320100 0.320100 Fe\n0.320100 0.320100 0.320100 Fe\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Y",
"Mn",
"Fe"
],
"chemical_system": "Fe-Mn-Y",
"density": 6.946260480796571,
"density_atomic": 0.06720184573017061,
"volume": 431.5357663901232,
"volume_molar": 8.961272855778615,
"formula_full": "Y6 Mn14 Fe9",
"formula_reduced": "Y6Mn14Fe9",
"formula_anonymous": "A6B9C14",
"energy": -241.2786683,
"energy_per_atom": -8.319954079310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.2786683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.7357471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.554000Z",
"spacegroup": 225
},
{
"id": "mp-1246338",
"created_at": "2022-09-04T14:40:33.706890Z",
"structure_string": "Na2 Fe2 N2\n1.0\n3.469506 0.000000 -0.012997\n0.010993 3.321648 3.882688\n0.010993 -3.321648 3.882688\nNa Fe N\n2 2 2\ndirect\n0.502922 0.286269 0.286269 Na\n0.497078 0.713731 0.713731 Na\n0.000000 0.173334 0.826666 Fe\n0.000000 0.826666 0.173334 Fe\n0.500000 0.789320 0.210680 N\n0.500000 0.210680 0.789320 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Fe",
"N"
],
"chemical_system": "Fe-N-Na",
"density": 3.445345281716063,
"density_atomic": 0.06704446112725126,
"volume": 89.49285144692149,
"volume_molar": 8.982309140452182,
"formula_full": "Na2 Fe2 N2",
"formula_reduced": "NaFeN",
"formula_anonymous": "ABC",
"energy": -36.41827497,
"energy_per_atom": -6.069712495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.69627497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.237754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.665000Z",
"spacegroup": 65
},
{
"id": "mp-1228006",
"created_at": "2022-09-04T14:40:33.709644Z",
"structure_string": "Al1 V2\n1.0\n0.000000 2.111989 6.330681\n1.581375 0.000000 6.330681\n1.581375 2.111989 0.000000\nAl V\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.329105 0.329105 0.670895 V\n0.670895 0.670895 0.329105 V\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"V"
],
"chemical_system": "Al-V",
"density": 5.060291952263772,
"density_atomic": 0.0709437773141386,
"volume": 42.28700688879334,
"volume_molar": 8.48861026011344,
"formula_full": "Al1 V2",
"formula_reduced": "AlV2",
"formula_anonymous": "AB2",
"energy": -22.34946043,
"energy_per_atom": -7.4498201433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.34946043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.920000Z",
"spacegroup": 69
},
{
"id": "mp-1027348",
"created_at": "2022-09-04T14:40:33.716510Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.672825 -2.897418 0.000000\n1.672825 2.897418 0.000000\n0.000000 0.000000 38.114943\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.707624 Te\n0.333333 0.666667 0.607541 Te\n0.333333 0.666667 0.093928 Mo\n0.666667 0.333333 0.281772 Mo\n0.333333 0.666667 0.469625 W\n0.666667 0.333333 0.657603 W\n0.333333 0.666667 0.325526 Se\n0.666667 0.333333 0.425652 Se\n0.666667 0.333333 0.513608 Se\n0.333333 0.666667 0.238012 Se\n0.666667 0.333333 0.054139 S\n0.666667 0.333333 0.133719 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.3694763288574,
"density_atomic": 0.03247837647439189,
"volume": 369.47659651219317,
"volume_molar": 18.542000597684602,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -85.08192084000001,
"energy_per_atom": -7.0901600700000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.18792084,
"band_gap": 0.8428999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.683000Z",
"spacegroup": 156
},
{
"id": "mp-559089",
"created_at": "2022-09-04T14:40:33.718378Z",
"structure_string": "P4 S8 N12 Cl16 O8\n1.0\n8.058957 0.000000 0.000000\n0.000000 11.513662 0.000000\n0.000000 9.117968 12.007474\nP S N Cl O\n4 8 12 16 8\ndirect\n0.158193 0.122003 0.829195 P\n0.341807 0.122003 0.329195 P\n0.658193 0.877997 0.670805 P\n0.841807 0.877997 0.170805 P\n0.580589 0.687618 0.279083 S\n0.641601 0.810350 0.057139 S\n0.358399 0.189650 0.942861 S\n0.141601 0.189650 0.442861 S\n0.919411 0.687618 0.779083 S\n0.858399 0.810350 0.557139 S\n0.080589 0.312382 0.220917 S\n0.419411 0.312382 0.720917 S\n0.210998 0.207931 0.227540 N\n0.288720 0.104695 0.439634 N\n0.019844 0.267275 0.338250 N\n0.788720 0.895305 0.060366 N\n0.789002 0.792069 0.772460 N\n0.211280 0.104695 0.939634 N\n0.980156 0.732725 0.661750 N\n0.710998 0.792069 0.272460 N\n0.480156 0.267275 0.838250 N\n0.519844 0.732725 0.161750 N\n0.289002 0.207931 0.727540 N\n0.711280 0.895305 0.560366 N\n0.201197 0.510648 0.143923 Cl\n0.873798 0.073832 0.132184 Cl\n0.249033 0.357554 0.435082 Cl\n0.126202 0.926168 0.867816 Cl\n0.626202 0.073832 0.632184 Cl\n0.564962 0.215177 0.278100 Cl\n0.435038 0.784823 0.721900 Cl\n0.798803 0.489352 0.856077 Cl\n0.250967 0.357554 0.935082 Cl\n0.298803 0.510648 0.643923 Cl\n0.064962 0.784823 0.221900 Cl\n0.935038 0.215177 0.778100 Cl\n0.750967 0.642446 0.564918 Cl\n0.749033 0.642446 0.064918 Cl\n0.373798 0.926168 0.367816 Cl\n0.701197 0.489352 0.356077 Cl\n0.048832 0.107742 0.544442 O\n0.559096 0.339809 0.652034 O\n0.940904 0.339809 0.152034 O\n0.059096 0.660191 0.847966 O\n0.548832 0.892258 0.955558 O\n0.951168 0.892258 0.455558 O\n0.440904 0.660191 0.347966 O\n0.451168 0.107742 0.044442 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.8536778388423687,
"density_atomic": 0.043082140027446945,
"volume": 1114.1507819579056,
"volume_molar": 13.978276743363699,
"formula_full": "P4 S8 N12 Cl16 O8",
"formula_reduced": "PS2N3(Cl2O)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -256.96153577,
"energy_per_atom": -5.353365328541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.30953577,
"band_gap": 3.7652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.010000Z",
"spacegroup": 14
},
{
"id": "mp-976578",
"created_at": "2022-09-04T14:40:33.720773Z",
"structure_string": "Nd6 H18\n1.0\n3.333317 -5.773474 0.000000\n3.333317 5.773474 0.000000\n0.000000 0.000000 6.913808\nNd H\n6 18\ndirect\n0.663816 0.000000 0.250000 Nd\n0.000000 0.663816 0.250000 Nd\n0.336184 0.336184 0.250000 Nd\n0.663816 0.663816 0.750000 Nd\n0.000000 0.336184 0.750000 Nd\n0.336184 0.000000 0.750000 Nd\n0.677968 0.653000 0.094278 H\n0.347000 0.024968 0.094278 H\n0.975032 0.322032 0.094278 H\n0.333333 0.666667 0.179787 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.320213 H\n0.024968 0.347000 0.405722 H\n0.322032 0.975032 0.405722 H\n0.653000 0.677968 0.405722 H\n0.677968 0.024968 0.594278 H\n0.347000 0.322032 0.594278 H\n0.975032 0.653000 0.594278 H\n0.333333 0.666667 0.679787 H\n0.000000 0.000000 0.750000 H\n0.666667 0.333333 0.820213 H\n0.024968 0.677968 0.905722 H\n0.653000 0.975032 0.905722 H\n0.322032 0.347000 0.905722 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Nd",
"H"
],
"chemical_system": "H-Nd",
"density": 5.513675030833194,
"density_atomic": 0.09018827899657768,
"volume": 266.1099675813829,
"volume_molar": 6.677298676725519,
"formula_full": "Nd6 H18",
"formula_reduced": "NdH3",
"formula_anonymous": "AB3",
"energy": -105.90243071,
"energy_per_atom": -4.412601279583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.68043071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.657000Z",
"spacegroup": 165
},
{
"id": "mp-1235808",
"created_at": "2022-09-04T14:40:33.733757Z",
"structure_string": "Rb2 Li1 Nb2 Te2 O12\n1.0\n-5.450887 0.053617 -5.289777\n5.534176 -5.532152 -0.029937\n-5.360445 -5.357949 -0.036155\nRb Li Nb Te O\n2 1 2 2 12\ndirect\n0.734476 0.311866 0.375539 Rb\n0.287249 0.585667 0.590791 Rb\n0.261793 0.133237 0.113067 Li\n0.530033 0.511357 0.984198 Nb\n0.476317 0.960244 0.011195 Nb\n0.994508 0.008829 0.510148 Te\n0.987249 0.006813 0.996239 Te\n0.868433 0.947060 0.327418 O\n0.623788 0.328527 0.937685 O\n0.258425 0.954374 0.935762 O\n0.241378 0.306152 0.317717 O\n0.253040 0.316189 0.936831 O\n0.246643 0.957035 0.313922 O\n0.143068 0.084353 0.673412 O\n0.355039 0.679918 0.076095 O\n0.731164 0.057766 0.078342 O\n0.760238 0.708591 0.682424 O\n0.738646 0.694315 0.077157 O\n0.749583 0.063778 0.691690 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Rb-Te",
"density": 4.294755889265328,
"density_atomic": 0.060601760627551765,
"volume": 313.52224429205626,
"volume_molar": 9.937237297462469,
"formula_full": "Rb2 Li1 Nb2 Te2 O12",
"formula_reduced": "Rb2LiNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -130.80377570000002,
"energy_per_atom": -6.8844092473684215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.5597757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.968000Z",
"spacegroup": 1
},
{
"id": "mp-31243",
"created_at": "2022-09-04T14:40:33.759260Z",
"structure_string": "Ba6 As12\n1.0\n12.773208 0.000000 0.000000\n0.000000 6.685058 0.000000\n0.000000 5.039003 6.487294\nBa As\n6 12\ndirect\n0.227462 0.826598 0.820925 Ba\n0.772538 0.826598 0.320925 Ba\n0.081920 0.554467 0.452952 Ba\n0.918080 0.554467 0.952952 Ba\n0.424068 0.105681 0.250123 Ba\n0.575932 0.105681 0.750123 Ba\n0.423660 0.672327 0.158099 As\n0.576340 0.672327 0.658099 As\n0.609928 0.531076 0.211869 As\n0.390072 0.531076 0.711869 As\n0.343889 0.383987 0.502177 As\n0.656111 0.383987 0.002177 As\n0.984517 0.004610 0.991784 As\n0.015483 0.004610 0.491784 As\n0.848094 0.207211 0.463424 As\n0.151906 0.207211 0.963424 As\n0.841817 0.260144 0.749249 As\n0.158183 0.260144 0.249249 As\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ba",
"As"
],
"chemical_system": "As-Ba",
"density": 5.165007711446178,
"density_atomic": 0.03249404375060159,
"volume": 553.947675400257,
"volume_molar": 18.533060416306316,
"formula_full": "Ba6 As12",
"formula_reduced": "BaAs2",
"formula_anonymous": "AB2",
"energy": -81.58123355,
"energy_per_atom": -4.532290752777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.58123355,
"band_gap": 0.4144999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.393000Z",
"spacegroup": 7
},
{
"id": "mp-569129",
"created_at": "2022-09-04T14:40:33.766293Z",
"structure_string": "Tl4 Cu4 P4 Se12\n1.0\n9.438919 0.000000 0.000000\n0.000000 7.666874 0.000000\n0.000000 7.491257 8.683667\nTl Cu P Se\n4 4 4 12\ndirect\n0.974702 0.290717 0.256406 Tl\n0.025298 0.709283 0.743594 Tl\n0.525298 0.290717 0.756406 Tl\n0.474702 0.709283 0.243594 Tl\n0.165996 0.912600 0.267458 Cu\n0.334004 0.912600 0.767458 Cu\n0.665996 0.087400 0.232542 Cu\n0.834004 0.087400 0.732542 Cu\n0.101379 0.070296 0.930110 P\n0.898621 0.929704 0.069890 P\n0.398621 0.070296 0.430110 P\n0.601379 0.929704 0.569890 P\n0.224075 0.228446 0.007642 Se\n0.026911 0.322475 0.689389 Se\n0.526911 0.677525 0.810611 Se\n0.718520 0.239347 0.502623 Se\n0.218520 0.760653 0.997377 Se\n0.973089 0.677525 0.310611 Se\n0.775925 0.771554 0.992358 Se\n0.724075 0.771554 0.492358 Se\n0.281480 0.760653 0.497377 Se\n0.781480 0.239347 0.002623 Se\n0.275925 0.228446 0.507642 Se\n0.473089 0.322475 0.189389 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tl",
"Cu",
"P",
"Se"
],
"chemical_system": "Cu-P-Se-Tl",
"density": 5.663101201354063,
"density_atomic": 0.03819156856936797,
"volume": 628.4109529674961,
"volume_molar": 15.76824672456667,
"formula_full": "Tl4 Cu4 P4 Se12",
"formula_reduced": "TlCuPSe3",
"formula_anonymous": "ABCD3",
"energy": -100.95745567,
"energy_per_atom": -4.206560652916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.29345567,
"band_gap": 1.1534999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.376000Z",
"spacegroup": 14
}
]
}