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=1728",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=1726",
"results": [
{
"id": "mp-558134",
"created_at": "2022-09-04T14:39:19.481106Z",
"structure_string": "Tl2 F2\n1.0\n2.708105 -2.737469 0.000000\n2.708105 2.737469 0.000000\n0.000000 0.000000 6.316160\nTl F\n2 2\ndirect\n0.470179 0.029821 0.746475 Tl\n0.970179 0.529821 0.253525 Tl\n0.447821 0.052179 0.352556 F\n0.947821 0.552179 0.647444 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"F"
],
"chemical_system": "F-Tl",
"density": 7.921891020860189,
"density_atomic": 0.0427132053754406,
"volume": 93.64785351136244,
"volume_molar": 14.099013892932122,
"formula_full": "Tl2 F2",
"formula_reduced": "TlF",
"formula_anonymous": "AB",
"energy": -16.39121819,
"energy_per_atom": -4.0978045475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.46721819,
"band_gap": 3.0167999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.850000Z",
"spacegroup": 39
},
{
"id": "mp-14629",
"created_at": "2022-09-04T14:39:19.482951Z",
"structure_string": "Li6 Eu3 Si3 O12\n1.0\n2.525391 -4.374105 0.000000\n2.525391 4.374105 0.000000\n0.000000 0.000000 12.488359\nLi Eu Si O\n6 3 3 12\ndirect\n0.406936 0.073042 0.079242 Li\n0.926958 0.333893 0.412576 Li\n0.666107 0.593064 0.745909 Li\n0.333893 0.926958 0.587424 Li\n0.593064 0.666107 0.254091 Li\n0.073042 0.406936 0.920758 Li\n0.000000 0.421162 0.166667 Eu\n0.421162 0.000000 0.833333 Eu\n0.578838 0.578838 0.500000 Eu\n0.722814 0.722814 0.000000 Si\n0.000000 0.277186 0.666667 Si\n0.277186 0.000000 0.333333 Si\n0.239439 0.308142 0.329270 O\n0.068703 0.760561 0.995937 O\n0.549465 0.513553 0.106815 O\n0.691858 0.931297 0.662604 O\n0.308142 0.239439 0.670730 O\n0.931297 0.691858 0.337396 O\n0.035912 0.486447 0.559852 O\n0.486447 0.035912 0.440148 O\n0.964088 0.450535 0.773481 O\n0.513553 0.549465 0.893185 O\n0.450535 0.964088 0.226519 O\n0.760561 0.068703 0.004063 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Eu",
"Si",
"O"
],
"chemical_system": "Eu-Li-O-Si",
"density": 4.657120680986643,
"density_atomic": 0.08698773821767507,
"volume": 275.9009544534109,
"volume_molar": 6.9229765980699565,
"formula_full": "Li6 Eu3 Si3 O12",
"formula_reduced": "Li2EuSiO4",
"formula_anonymous": "ABC2D4",
"energy": -189.60363987,
"energy_per_atom": -7.90015166125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.35963987,
"band_gap": 0.0433000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9983219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.733000Z",
"spacegroup": 152
},
{
"id": "mp-1212776",
"created_at": "2022-09-04T14:39:19.488391Z",
"structure_string": "Fe3 Pb4 Br1 O8\n1.0\n3.985096 0.000000 0.000000\n0.000000 3.985096 0.000000\n0.000000 0.000000 15.683199\nFe Pb Br O\n3 4 1 8\ndirect\n0.000000 0.000000 0.255992 Fe\n0.000000 0.000000 0.744008 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.115595 Pb\n0.500000 0.500000 0.884405 Pb\n0.500000 0.500000 0.377856 Pb\n0.500000 0.500000 0.622144 Pb\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.288812 O\n0.000000 0.500000 0.711188 O\n0.500000 0.000000 0.288812 O\n0.500000 0.000000 0.711188 O\n0.000000 0.000000 0.135275 O\n0.000000 0.000000 0.864725 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Fe",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Fe-O-Pb",
"density": 8.028747973951546,
"density_atomic": 0.06424032859044838,
"volume": 249.06472851353024,
"volume_molar": 9.374392834122903,
"formula_full": "Fe3 Pb4 Br1 O8",
"formula_reduced": "Fe3Pb4BrO8",
"formula_anonymous": "AB3C4D8",
"energy": -105.67483655,
"energy_per_atom": -6.604677284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.87683655,
"band_gap": 1.2332999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.006712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.580000Z",
"spacegroup": 123
},
{
"id": "mp-562961",
"created_at": "2022-09-04T14:39:19.489373Z",
"structure_string": "Cs4 U3 Mo3 O20\n1.0\n7.773173 0.000000 0.000000\n0.334971 8.048361 0.000000\n1.324497 1.811059 9.633037\nCs U Mo O\n4 3 3 20\ndirect\n0.361770 0.265481 0.751066 Cs\n0.486732 0.784885 0.039431 Cs\n0.476140 0.252558 0.268660 Cs\n0.686125 0.714178 0.507305 Cs\n0.984669 0.534725 0.156694 U\n0.975712 0.021278 0.145457 U\n0.012822 0.852072 0.802746 U\n0.855278 0.349764 0.883405 Mo\n0.199612 0.725413 0.443110 Mo\n0.913639 0.194809 0.499241 Mo\n0.742383 0.971553 0.188178 O\n0.967591 0.546282 0.905213 O\n0.686181 0.196212 0.544017 O\n0.055750 0.736500 0.603967 O\n0.043444 0.098117 0.635502 O\n0.991205 0.392811 0.392289 O\n0.752209 0.577491 0.209685 O\n0.999914 0.802562 0.031086 O\n0.210812 0.065265 0.105859 O\n0.867782 0.387992 0.700428 O\n0.952281 0.126692 0.907879 O\n0.347859 0.891356 0.407980 O\n0.905518 0.292743 0.113979 O\n0.630060 0.354813 0.937664 O\n0.218848 0.492925 0.114359 O\n0.777581 0.855227 0.793485 O\n0.250412 0.856636 0.797804 O\n0.072950 0.739117 0.293961 O\n0.328975 0.539289 0.469560 O\n0.954216 0.046204 0.381892 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cs",
"U",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O-U",
"density": 5.107125768263568,
"density_atomic": 0.04977969655338279,
"volume": 602.6553409747803,
"volume_molar": 12.09758431038641,
"formula_full": "Cs4 U3 Mo3 O20",
"formula_reduced": "Cs4U3Mo3O20",
"formula_anonymous": "A3B3C4D20",
"energy": -251.95054554,
"energy_per_atom": -8.398351518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.60454554,
"band_gap": 2.0623,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.838000Z",
"spacegroup": 1
},
{
"id": "mp-768867",
"created_at": "2022-09-04T14:39:19.492951Z",
"structure_string": "Na4 Sn2 C2 S2 O14\n1.0\n7.106612 0.000000 0.000000\n0.000000 5.476595 0.000000\n0.000000 0.436907 9.369289\nNa Sn C S O\n4 2 2 2 14\ndirect\n0.495937 0.234955 0.789955 Na\n0.004063 0.234955 0.789955 Na\n0.504063 0.765045 0.210045 Na\n0.995937 0.765045 0.210045 Na\n0.750000 0.766553 0.625969 Sn\n0.250000 0.233447 0.374031 Sn\n0.750000 0.736831 0.917336 C\n0.250000 0.263169 0.082664 C\n0.250000 0.731934 0.606479 S\n0.750000 0.268066 0.393521 S\n0.250000 0.266144 0.948118 O\n0.750000 0.945705 0.838510 O\n0.750000 0.536602 0.843694 O\n0.081217 0.859399 0.663060 O\n0.418783 0.859399 0.663060 O\n0.750000 0.245168 0.554800 O\n0.250000 0.470331 0.653386 O\n0.750000 0.529669 0.346614 O\n0.250000 0.754832 0.445200 O\n0.581217 0.140601 0.336940 O\n0.918783 0.140601 0.336940 O\n0.250000 0.463398 0.156306 O\n0.250000 0.054295 0.161490 O\n0.750000 0.733856 0.051882 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Sn",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sn",
"density": 2.9213314786837095,
"density_atomic": 0.06581598359817416,
"volume": 364.6530627959163,
"volume_molar": 9.14996696967553,
"formula_full": "Na4 Sn2 C2 S2 O14",
"formula_reduced": "Na2SnCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -157.13643076,
"energy_per_atom": -6.547351281666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.51843076,
"band_gap": 3.4883,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.721000Z",
"spacegroup": 11
},
{
"id": "mp-975173",
"created_at": "2022-09-04T14:39:19.526195Z",
"structure_string": "Rb1 Y1 O3\n1.0\n4.543095 0.000000 0.000000\n0.000000 4.543095 0.000000\n0.000000 0.000000 4.543095\nRb Y O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Y",
"O"
],
"chemical_system": "O-Rb-Y",
"density": 3.9379795044291943,
"density_atomic": 0.05332299680436861,
"volume": 93.76817320196758,
"volume_molar": 11.293702756606177,
"formula_full": "Rb1 Y1 O3",
"formula_reduced": "RbYO3",
"formula_anonymous": "ABC3",
"energy": -33.62771768,
"energy_per_atom": -6.725543536000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.56671768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.654000Z",
"spacegroup": 221
},
{
"id": "mp-505686",
"created_at": "2022-09-04T14:39:19.494478Z",
"structure_string": "Gd6 H18\n1.0\n3.215834 -5.569988 0.000000\n3.215834 5.569988 0.000000\n0.000000 0.000000 6.681363\nGd H\n6 18\ndirect\n0.336575 0.000000 0.250000 Gd\n0.000000 0.336575 0.250000 Gd\n0.663425 0.663425 0.250000 Gd\n0.663425 0.000000 0.750000 Gd\n0.000000 0.663425 0.750000 Gd\n0.336575 0.336575 0.750000 Gd\n0.000000 0.000000 0.250000 H\n0.000000 0.000000 0.750000 H\n0.333333 0.666667 0.180436 H\n0.666667 0.333333 0.319564 H\n0.666667 0.333333 0.819564 H\n0.333333 0.666667 0.680436 H\n0.348714 0.321073 0.092517 H\n0.678927 0.027641 0.092517 H\n0.972359 0.651286 0.092517 H\n0.027641 0.678927 0.407483 H\n0.651286 0.972359 0.407483 H\n0.321073 0.348714 0.407483 H\n0.651286 0.678927 0.907483 H\n0.321073 0.972359 0.907483 H\n0.027641 0.348714 0.907483 H\n0.972359 0.321073 0.592517 H\n0.348714 0.027641 0.592517 H\n0.678927 0.651286 0.592517 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Gd",
"H"
],
"chemical_system": "Gd-H",
"density": 6.671446236449205,
"density_atomic": 0.10026937230934772,
"volume": 239.35524325370264,
"volume_molar": 6.00596236049099,
"formula_full": "Gd6 H18",
"formula_reduced": "GdH3",
"formula_anonymous": "AB3",
"energy": -162.66230605,
"energy_per_atom": -6.7775960854166675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.44030605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0000232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.783000Z",
"spacegroup": 165
},
{
"id": "mp-865269",
"created_at": "2022-09-04T14:39:19.497328Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n2.023522 -6.797297 0.000000\n2.023522 6.797297 0.000000\n0.000000 0.000000 10.547842\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.499208 0.500792 0.497439 Tm\n0.500792 0.499208 0.997439 Tm\n0.033915 0.966085 0.245224 Cu\n0.966085 0.033915 0.745224 Cu\n0.257161 0.742839 0.756556 Pb\n0.742839 0.257161 0.256556 Pb\n0.141328 0.858672 0.431842 Se\n0.141672 0.858328 0.056753 Se\n0.858672 0.141328 0.931842 Se\n0.858328 0.141672 0.556753 Se\n0.423605 0.576395 0.247008 Se\n0.576395 0.423605 0.747008 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Tm",
"Cu",
"Pb",
"Se"
],
"chemical_system": "Cu-Pb-Se-Tm",
"density": 7.743686409519946,
"density_atomic": 0.04135646958210299,
"volume": 290.16016408695094,
"volume_molar": 14.561544592302631,
"formula_full": "Tm2 Cu2 Pb2 Se6",
"formula_reduced": "TmCuPbSe3",
"formula_anonymous": "ABCD3",
"energy": -60.28320216,
"energy_per_atom": -5.02360018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.45120216,
"band_gap": 1.1212,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.880000Z",
"spacegroup": 36
},
{
"id": "mp-753522",
"created_at": "2022-09-04T14:39:19.500228Z",
"structure_string": "Li8 Mn2 O4 F4\n1.0\n0.000075 5.026340 0.000105\n-1.175308 0.000108 5.967262\n6.126363 0.000093 0.068021\nLi Mn O F\n8 2 4 4\ndirect\n0.475552 0.835978 0.077155 Li\n0.975575 0.163904 0.422866 Li\n0.024458 0.835975 0.577161 Li\n0.524418 0.163905 0.922876 Li\n0.991950 0.609952 0.203436 Li\n0.491935 0.389956 0.296587 Li\n0.508059 0.609932 0.703446 Li\n0.008056 0.389959 0.796586 Li\n0.500322 0.999839 0.499942 Mn\n0.999673 0.001026 0.999793 Mn\n0.683554 0.117299 0.205755 O\n0.183565 0.882613 0.294295 O\n0.816457 0.117304 0.705757 O\n0.316424 0.882601 0.794289 O\n0.235033 0.379466 0.052990 F\n0.735028 0.620403 0.447023 F\n0.264968 0.379471 0.553011 F\n0.764972 0.620417 0.947032 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.753804215079198,
"density_atomic": 0.0977449018772356,
"volume": 184.1528269434186,
"volume_molar": 6.161079140028818,
"formula_full": "Li8 Mn2 O4 F4",
"formula_reduced": "Li4Mn(OF)2",
"formula_anonymous": "AB2C2D4",
"energy": -105.02396044,
"energy_per_atom": -5.834664468888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.09196044,
"band_gap": 0.9747000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.734000Z",
"spacegroup": 14
},
{
"id": "mp-1234543",
"created_at": "2022-09-04T14:39:19.506896Z",
"structure_string": "Mg1 Cr2 Fe3 Ni1 P6 O24\n1.0\n8.600464 -0.047527 -0.033586\n4.290204 7.454127 -0.033576\n4.290177 2.465020 7.034748\nMg Cr Fe Ni P O\n1 2 3 1 6 24\ndirect\n0.244773 0.244781 0.244779 Mg\n0.995857 0.995899 0.995881 Cr\n0.504918 0.504905 0.504898 Cr\n0.126942 0.126960 0.126960 Fe\n0.367899 0.367900 0.367897 Fe\n0.649706 0.649699 0.649692 Fe\n0.854410 0.854419 0.854431 Ni\n0.043472 0.748735 0.458742 P\n0.458734 0.043472 0.748737 P\n0.748739 0.458735 0.043473 P\n0.250233 0.552555 0.948838 P\n0.552553 0.948836 0.250232 P\n0.948842 0.250226 0.552558 P\n0.117550 0.315867 0.488965 O\n0.315881 0.488962 0.117545 O\n0.053501 0.887834 0.249623 O\n0.488966 0.117549 0.315867 O\n0.999775 0.837183 0.594324 O\n0.254081 0.597235 0.443235 O\n0.249616 0.053498 0.887828 O\n0.443238 0.254077 0.597230 O\n0.186312 0.390655 0.998825 O\n0.597231 0.443238 0.254080 O\n0.099028 0.752215 0.935913 O\n0.390652 0.998828 0.186309 O\n0.594298 0.999787 0.837198 O\n0.887834 0.249619 0.053499 O\n0.409717 0.566367 0.749602 O\n0.837195 0.594306 0.999787 O\n0.566366 0.749598 0.409718 O\n0.752220 0.935900 0.099033 O\n0.749610 0.409718 0.566355 O\n0.998831 0.186304 0.390655 O\n0.518467 0.904562 0.652066 O\n0.935906 0.099028 0.752221 O\n0.652085 0.518470 0.904553 O\n0.904562 0.652077 0.518456 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Cr",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-Ni-O-P",
"density": 3.38191941398407,
"density_atomic": 0.08152253269649642,
"volume": 453.86224858529374,
"volume_molar": 7.387087423326351,
"formula_full": "Mg1 Cr2 Fe3 Ni1 P6 O24",
"formula_reduced": "MgCr2Fe3Ni(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.74226465000004,
"energy_per_atom": -7.830872017567569,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.94726465,
"band_gap": 1.2536999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.769000Z",
"spacegroup": 146
},
{
"id": "mp-1186793",
"created_at": "2022-09-04T14:39:19.511753Z",
"structure_string": "Pu2 Sn1 Hg1\n1.0\n0.000000 3.782959 3.782959\n3.782959 0.000000 3.782959\n3.782959 3.782959 0.000000\nPu Sn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pu",
"Sn",
"Hg"
],
"chemical_system": "Hg-Pu-Sn",
"density": 12.381097712125378,
"density_atomic": 0.03694324945447767,
"volume": 108.27417888426119,
"volume_molar": 16.301058647861016,
"formula_full": "Pu2 Sn1 Hg1",
"formula_reduced": "Pu2SnHg",
"formula_anonymous": "ABC2",
"energy": -33.93518321,
"energy_per_atom": -8.4837958025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.93518321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.641000Z",
"spacegroup": 225
},
{
"id": "mp-1204352",
"created_at": "2022-09-04T14:39:19.519383Z",
"structure_string": "Y24 Ga16\n1.0\n-5.851383 5.851383 7.448543\n5.851383 -5.851383 7.448543\n5.851383 5.851383 -7.448543\nY Ga\n24 16\ndirect\n0.147732 0.647732 0.500000 Y\n0.647732 0.147732 0.500000 Y\n0.852268 0.352268 0.500000 Y\n0.352268 0.852268 0.500000 Y\n0.668620 0.168620 0.837241 Y\n0.331380 0.831380 0.162759 Y\n0.168620 0.331380 0.500000 Y\n0.831380 0.668620 0.500000 Y\n0.067142 0.931273 0.270923 Y\n0.660350 0.796219 0.729077 Y\n0.567142 0.296219 0.135869 Y\n0.160350 0.431273 0.864131 Y\n0.796219 0.067142 0.135869 Y\n0.931273 0.660350 0.864131 Y\n0.431273 0.567142 0.270923 Y\n0.296219 0.160350 0.729077 Y\n0.932858 0.068727 0.729077 Y\n0.339650 0.203781 0.270923 Y\n0.432858 0.703781 0.864131 Y\n0.839650 0.568727 0.135869 Y\n0.203781 0.932858 0.864131 Y\n0.068727 0.339650 0.135869 Y\n0.568727 0.432858 0.729077 Y\n0.703781 0.839650 0.270923 Y\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.116202 0.616202 0.732404 Ga\n0.883798 0.383798 0.267596 Ga\n0.616202 0.883798 0.500000 Ga\n0.383798 0.116202 0.500000 Ga\n0.878586 0.378586 0.856063 Ga\n0.522523 0.022523 0.143937 Ga\n0.378586 0.522523 0.500000 Ga\n0.022523 0.878586 0.500000 Ga\n0.121414 0.621414 0.143937 Ga\n0.477477 0.977477 0.856063 Ga\n0.621414 0.477477 0.500000 Ga\n0.977477 0.121414 0.500000 Ga\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Y",
"Ga"
],
"chemical_system": "Ga-Y",
"density": 5.289220334429072,
"density_atomic": 0.0392113341726426,
"volume": 1020.1132107335343,
"volume_molar": 15.358163365432217,
"formula_full": "Y24 Ga16",
"formula_reduced": "Y3Ga2",
"formula_anonymous": "A2B3",
"energy": -226.59514097,
"energy_per_atom": -5.66487852425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.59514097,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.127181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.010000Z",
"spacegroup": 140
}
]
}