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=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=50",
"results": [
{
"id": "mp-1026781",
"created_at": "2022-09-04T14:44:50.903428Z",
"structure_string": "Na1 La1 Mg14\n1.0\n6.671830 0.000000 0.000000\n-3.335915 5.777973 -0.000000\n0.000000 -0.000000 10.391549\nNa La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Na\n0.166667 0.333333 0.125000 La\n0.174479 0.837239 0.125000 Mg\n0.168711 0.834355 0.625000 Mg\n0.662761 0.325521 0.125000 Mg\n0.665645 0.331289 0.625000 Mg\n0.662761 0.837239 0.125000 Mg\n0.665645 0.834355 0.625000 Mg\n0.336531 0.163469 0.377796 Mg\n0.336531 0.163469 0.872204 Mg\n0.336531 0.673064 0.377796 Mg\n0.336531 0.673064 0.872204 Mg\n0.826936 0.163469 0.377796 Mg\n0.826936 0.163469 0.872204 Mg\n0.833333 0.666667 0.371967 Mg\n0.833333 0.666667 0.878033 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"La",
"Mg"
],
"chemical_system": "La-Mg-Na",
"density": 2.081588953652976,
"density_atomic": 0.03994102564539065,
"volume": 400.59061432355736,
"volume_molar": 15.077581666195844,
"formula_full": "Na1 La1 Mg14",
"formula_reduced": "NaLaMg14",
"formula_anonymous": "ABC14",
"energy": -28.07408126,
"energy_per_atom": -1.75463007875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.07408126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.035000Z",
"spacegroup": 187
},
{
"id": "mp-753831",
"created_at": "2022-09-04T14:44:50.937134Z",
"structure_string": "Cu12 O6 F12\n1.0\n2.633188 4.511867 0.000000\n-2.633188 4.511867 0.000000\n0.000000 0.461998 13.951700\nCu O F\n12 6 12\ndirect\n0.046061 0.938512 0.652442 Cu\n0.938512 0.046061 0.152442 Cu\n0.416865 0.310340 0.817463 Cu\n0.363856 0.332270 0.514788 Cu\n0.310340 0.416865 0.317463 Cu\n0.332270 0.363856 0.014788 Cu\n0.667730 0.636144 0.985212 Cu\n0.689660 0.583135 0.682537 Cu\n0.636144 0.667730 0.485212 Cu\n0.583135 0.689660 0.182537 Cu\n0.061488 0.953939 0.847558 Cu\n0.953939 0.061488 0.347558 Cu\n0.376682 0.607815 0.911791 O\n0.607815 0.376682 0.411791 O\n0.392185 0.623318 0.588209 O\n0.623318 0.392185 0.088209 O\n0.775437 0.224563 0.750000 O\n0.224563 0.775437 0.250000 O\n0.019445 0.628468 0.736790 F\n0.628468 0.019445 0.236790 F\n0.732037 0.940124 0.917955 F\n0.940124 0.732037 0.417955 F\n0.686940 0.904596 0.585976 F\n0.904596 0.686940 0.085976 F\n0.095404 0.313060 0.914024 F\n0.313060 0.095404 0.414024 F\n0.059876 0.267963 0.582045 F\n0.267963 0.059876 0.082045 F\n0.371532 0.980555 0.763210 F\n0.980555 0.371532 0.263210 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O",
"density": 5.442459850743682,
"density_atomic": 0.09049528946340449,
"volume": 331.5089677914312,
"volume_molar": 6.65464555747435,
"formula_full": "Cu12 O6 F12",
"formula_reduced": "Cu2OF2",
"formula_anonymous": "AB2C2",
"energy": -143.34896382,
"energy_per_atom": -4.7782987939999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.68296382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6239808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.435000Z",
"spacegroup": 15
},
{
"id": "mp-1193561",
"created_at": "2022-09-04T14:44:51.006491Z",
"structure_string": "Al3 Si2 O10\n1.0\n4.606211 0.000000 0.000000\n-0.856707 4.806955 0.000000\n-1.831846 -1.993450 7.023676\nAl Si O\n3 2 10\ndirect\n0.597477 0.795668 0.104801 Al\n0.402523 0.204332 0.895199 Al\n0.000000 0.000000 0.500000 Al\n0.062748 0.402540 0.215347 Si\n0.937252 0.597460 0.784653 Si\n0.768941 0.144076 0.060158 O\n0.339967 0.451121 0.112367 O\n0.960966 0.712707 0.263008 O\n0.163228 0.294875 0.406818 O\n0.384711 0.980810 0.651166 O\n0.231059 0.855924 0.939842 O\n0.660033 0.548879 0.887633 O\n0.039034 0.287293 0.736992 O\n0.836772 0.705125 0.593182 O\n0.615289 0.019190 0.348834 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.1723964197276255,
"density_atomic": 0.096452370321038,
"volume": 155.51717339939992,
"volume_molar": 6.2436420587234265,
"formula_full": "Al3 Si2 O10",
"formula_reduced": "Al3(SiO5)2",
"formula_anonymous": "A2B3C10",
"energy": -113.75773664,
"energy_per_atom": -7.583849109333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.88773664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.568000Z",
"spacegroup": 2
},
{
"id": "mp-1516992",
"created_at": "2022-09-04T14:44:51.447924Z",
"structure_string": "Sm1 Eu1 Hf1 Ti1 O6\n1.0\n0.000000 -4.022952 -4.022952\n4.022952 0.000000 -4.022952\n4.022952 -4.022952 0.000000\nSm Eu Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745482 0.254518 0.254518 O\n0.254518 0.745482 0.745482 O\n0.745482 0.254518 0.745482 O\n0.254518 0.745482 0.254518 O\n0.745482 0.745482 0.254518 O\n0.254518 0.254518 0.745482 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sm",
"Eu",
"Hf",
"Ti",
"O"
],
"chemical_system": "Eu-Hf-O-Sm-Ti",
"density": 7.966000758542074,
"density_atomic": 0.07679544334209204,
"volume": 130.21605924526176,
"volume_molar": 7.841794379874657,
"formula_full": "Sm1 Eu1 Hf1 Ti1 O6",
"formula_reduced": "SmEuHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -97.80219381,
"energy_per_atom": -9.780219381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.68019381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7281441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.230000Z",
"spacegroup": 216
},
{
"id": "mp-976793",
"created_at": "2022-09-04T14:44:51.472925Z",
"structure_string": "Li1 Er2 Ga1\n1.0\n0.000000 3.570950 3.570950\n3.570950 0.000000 3.570950\n3.570950 3.570950 0.000000\nLi Er Ga\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Er",
"Ga"
],
"chemical_system": "Er-Ga-Li",
"density": 7.49724819865448,
"density_atomic": 0.043921654139097946,
"volume": 91.07125126326473,
"volume_molar": 13.7110973574177,
"formula_full": "Li1 Er2 Ga1",
"formula_reduced": "LiEr2Ga",
"formula_anonymous": "ABC2",
"energy": -15.32177639,
"energy_per_atom": -3.8304440975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.32177639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.411000Z",
"spacegroup": 225
},
{
"id": "mp-1308812",
"created_at": "2022-09-04T14:44:50.795605Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.862849 0.012661 3.862073\n-0.026169 3.957605 3.900096\n-7.888785 -7.921285 7.864003\nSr La Co O\n2 4 6 18\ndirect\n0.320557 0.336584 0.418218 Sr\n0.346057 0.330517 0.914933 Sr\n0.682419 0.650715 0.082234 La\n0.665066 0.657059 0.584412 La\n0.983263 0.016290 0.251929 La\n0.002514 0.008056 0.747711 La\n0.333560 0.332776 0.166658 Co\n0.669689 0.667850 0.839062 Co\n0.996755 0.999176 0.494424 Co\n0.333340 0.333067 0.666652 Co\n0.660644 0.670690 0.336715 Co\n0.005628 0.996963 0.996408 Co\n0.789692 0.842818 0.440809 O\n0.876462 0.826210 0.891727 O\n0.824523 0.326834 0.411761 O\n0.841037 0.343105 0.922937 O\n0.305457 0.810901 0.395498 O\n0.360702 0.857021 0.937757 O\n0.124339 0.170877 0.110385 O\n0.218246 0.103006 0.570922 O\n0.543045 0.493962 0.223616 O\n0.449261 0.562360 0.762337 O\n0.475639 0.060402 0.256687 O\n0.486728 0.032151 0.744964 O\n0.192319 0.605142 0.076787 O\n0.179254 0.633860 0.587961 O\n0.977758 0.578001 0.257608 O\n0.971790 0.469077 0.728427 O\n0.689721 0.087396 0.075953 O\n0.694533 0.197136 0.604512 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 6.320915372777616,
"density_atomic": 0.08320616820916303,
"volume": 360.55019292062855,
"volume_molar": 7.237613376043936,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.91883051,
"energy_per_atom": -7.563961017,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.72483051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0824901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.123000Z",
"spacegroup": 2
},
{
"id": "mp-1080538",
"created_at": "2022-09-04T14:44:50.835297Z",
"structure_string": "Cu1 Br4 N2 O2\n1.0\n-3.941773 3.941773 3.945870\n3.941773 -3.941773 3.945870\n3.941773 3.941773 -3.945870\nCu Br N O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.206047 0.793953 0.000000 Br\n0.793953 0.206047 0.000000 Br\n0.206047 0.206047 0.412095 Br\n0.793953 0.793953 0.587905 Br\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.578114 0.578114 0.000000 O\n0.421886 0.421886 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cu",
"Br",
"N",
"O"
],
"chemical_system": "Br-Cu-N-O",
"density": 3.000803666741845,
"density_atomic": 0.036699193843955064,
"volume": 245.23699453094233,
"volume_molar": 16.409463340274275,
"formula_full": "Cu1 Br4 N2 O2",
"formula_reduced": "CuBr4(NO)2",
"formula_anonymous": "AB2C2D4",
"energy": -29.29800716,
"energy_per_atom": -3.255334128888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.84000716,
"band_gap": 0.1985999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.981647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.569000Z",
"spacegroup": 139
},
{
"id": "mp-1220506",
"created_at": "2022-09-04T14:44:50.838456Z",
"structure_string": "Nd2 Fe15 Si2 H2\n1.0\n-4.243727 2.444226 4.182863\n0.000000 -4.902309 4.190940\n4.243727 2.444226 4.182863\nNd Fe Si H\n2 15 2 2\ndirect\n0.651278 0.654720 0.651278 Nd\n0.348722 0.345280 0.348722 Nd\n0.714980 0.000000 0.285020 Fe\n0.000289 0.281123 0.718623 Fe\n0.281377 0.718877 0.999711 Fe\n0.999711 0.718877 0.281377 Fe\n0.718623 0.281123 0.000289 Fe\n0.285020 0.000000 0.714980 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.338884 0.847075 0.338884 Fe\n0.848334 0.339637 0.340156 Fe\n0.340156 0.339637 0.848334 Fe\n0.661116 0.152925 0.661116 Fe\n0.151666 0.660363 0.659844 Fe\n0.659844 0.660363 0.151666 Fe\n0.898636 0.897827 0.898636 Si\n0.101364 0.102173 0.101364 Si\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Nd",
"Fe",
"Si",
"H"
],
"chemical_system": "Fe-H-Nd-Si",
"density": 7.5355525846334634,
"density_atomic": 0.08046495049902702,
"volume": 260.98319665596426,
"volume_molar": 7.484178791699896,
"formula_full": "Nd2 Fe15 Si2 H2",
"formula_reduced": "Nd2Fe15(SiH)2",
"formula_anonymous": "A2B2C2D15",
"energy": -156.10963628000002,
"energy_per_atom": -7.433792203809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.75163628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.8337751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.929000Z",
"spacegroup": 12
},
{
"id": "mp-755989",
"created_at": "2022-09-04T14:44:50.840245Z",
"structure_string": "V4 Co1 Ni1 O12\n1.0\n-1.484667 1.334101 5.524467\n6.797611 0.016729 -0.086430\n-0.707629 6.760173 0.086538\nV Co Ni O\n4 1 1 12\ndirect\n0.754436 0.206263 0.612584 V\n0.745551 0.612565 0.206231 V\n0.255644 0.387853 0.794172 V\n0.244354 0.794163 0.387849 V\n0.750112 0.083283 0.083207 Co\n0.249981 0.914476 0.914513 Ni\n0.634983 0.036467 0.807835 O\n0.864993 0.807809 0.036444 O\n0.770576 0.089865 0.381305 O\n0.729425 0.381296 0.089852 O\n0.140100 0.192627 0.962768 O\n0.359855 0.962720 0.192606 O\n0.554258 0.372809 0.648826 O\n0.945746 0.648822 0.372796 O\n0.053173 0.350056 0.628775 O\n0.446807 0.628754 0.350077 O\n0.273983 0.619115 0.911038 O\n0.226023 0.911057 0.619123 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"V",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O-V",
"density": 3.3781159317808123,
"density_atomic": 0.07132708045436936,
"volume": 252.3585696391328,
"volume_molar": 8.442993490884001,
"formula_full": "V4 Co1 Ni1 O12",
"formula_reduced": "V4CoNiO12",
"formula_anonymous": "ABC4D12",
"energy": -146.64386612,
"energy_per_atom": -8.146881451111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.42086612,
"band_gap": 2.1736,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0061468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.482000Z",
"spacegroup": 5
},
{
"id": "mp-1189923",
"created_at": "2022-09-04T14:44:50.843464Z",
"structure_string": "Tm4 Ge6 Ir7\n1.0\n-4.179284 4.179284 4.179284\n4.179284 -4.179284 4.179284\n4.179284 4.179284 -4.179284\nTm Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.683508 0.683508 0.000000 Ge\n0.316492 0.000000 0.316492 Ge\n0.000000 0.316492 0.316492 Ge\n0.316492 0.316492 0.000000 Ge\n0.683508 0.000000 0.683508 Ge\n0.000000 0.683508 0.683508 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Tm",
"density": 13.973511281892684,
"density_atomic": 0.058221484838844074,
"volume": 291.9884308525567,
"volume_molar": 10.343502534621312,
"formula_full": "Tm4 Ge6 Ir7",
"formula_reduced": "Tm4Ge6Ir7",
"formula_anonymous": "A4B6C7",
"energy": -122.73815586,
"energy_per_atom": -7.219891521176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.73815586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.744000Z",
"spacegroup": 229
},
{
"id": "mp-720486",
"created_at": "2022-09-04T14:44:50.844333Z",
"structure_string": "V4 Cu52 Sn4 As8 S64\n1.0\n10.702174 0.000000 0.000000\n0.000000 10.703569 0.000000\n0.000000 0.000000 21.427917\nV Cu Sn As S\n4 52 4 8 64\ndirect\n0.000060 0.000000 0.000000 V\n0.999940 0.000000 0.500000 V\n0.500000 0.499472 0.250000 V\n0.500000 0.500528 0.750000 V\n0.001009 0.255787 0.999658 Cu\n0.999328 0.001095 0.127873 Cu\n0.001009 0.744213 0.000342 Cu\n0.002082 0.500313 0.124899 Cu\n0.000672 0.998905 0.627873 Cu\n0.998991 0.744213 0.499658 Cu\n0.002082 0.499687 0.875101 Cu\n0.244285 0.498996 0.249824 Cu\n0.244285 0.501004 0.750176 Cu\n0.249874 0.250032 0.125049 Cu\n0.250436 0.247968 0.625234 Cu\n0.250436 0.752032 0.374766 Cu\n0.249874 0.749968 0.874951 Cu\n0.250944 0.000873 0.250493 Cu\n0.250944 0.999127 0.749507 Cu\n0.250932 0.248645 0.374633 Cu\n0.250752 0.748966 0.124209 Cu\n0.250752 0.251034 0.875791 Cu\n0.250932 0.751355 0.625367 Cu\n0.256484 0.000000 0.000000 Cu\n0.256702 0.000000 0.500000 Cu\n0.500000 0.243537 0.250000 Cu\n0.499177 0.499638 0.122184 Cu\n0.500000 0.243594 0.750000 Cu\n0.500823 0.500362 0.622184 Cu\n0.499402 0.249089 0.000627 Cu\n0.500598 0.249089 0.499373 Cu\n0.499177 0.500362 0.877816 Cu\n0.500823 0.499638 0.377816 Cu\n0.499402 0.750911 0.999373 Cu\n0.500000 0.756406 0.250000 Cu\n0.500598 0.750911 0.500627 Cu\n0.500000 0.756463 0.750000 Cu\n0.743298 0.000000 0.000000 Cu\n0.743516 0.000000 0.500000 Cu\n0.749068 0.248645 0.125367 Cu\n0.749248 0.251034 0.624209 Cu\n0.749068 0.751355 0.874633 Cu\n0.749248 0.748966 0.375791 Cu\n0.749056 0.000873 0.249507 Cu\n0.749056 0.999127 0.750493 Cu\n0.750126 0.250032 0.374951 Cu\n0.749564 0.247968 0.874766 Cu\n0.749564 0.752032 0.125234 Cu\n0.750126 0.749968 0.625049 Cu\n0.755715 0.498996 0.250176 Cu\n0.755715 0.501004 0.749824 Cu\n0.997918 0.499687 0.624899 Cu\n0.998991 0.255787 0.500342 Cu\n0.997918 0.500313 0.375101 Cu\n0.000672 0.001095 0.372127 Cu\n0.999328 0.998905 0.872127 Cu\n0.000000 0.250226 0.750000 Sn\n0.250144 0.500000 0.500000 Sn\n0.749856 0.500000 0.000000 Sn\n0.000000 0.749774 0.250000 Sn\n0.000000 0.249766 0.250000 As\n0.249734 0.500000 0.000000 As\n0.500182 0.000272 0.624979 As\n0.499818 0.999728 0.124979 As\n0.499818 0.000272 0.875021 As\n0.500182 0.999728 0.375021 As\n0.750266 0.500000 0.500000 As\n0.000000 0.750234 0.750000 As\n0.120731 0.120373 0.059726 S\n0.120184 0.120371 0.560341 S\n0.120184 0.879629 0.439659 S\n0.120731 0.879627 0.940274 S\n0.124273 0.372174 0.186452 S\n0.130354 0.379015 0.682469 S\n0.130354 0.620985 0.317531 S\n0.124273 0.627826 0.813548 S\n0.127866 0.126985 0.311394 S\n0.134772 0.879093 0.184712 S\n0.134772 0.120907 0.815288 S\n0.127866 0.873015 0.688606 S\n0.127804 0.623601 0.064487 S\n0.120937 0.368740 0.433112 S\n0.127804 0.376399 0.935513 S\n0.120937 0.631260 0.566888 S\n0.380119 0.634562 0.435195 S\n0.372191 0.628056 0.938087 S\n0.372191 0.371944 0.061913 S\n0.380119 0.365438 0.564805 S\n0.373078 0.875714 0.814073 S\n0.371923 0.877657 0.313602 S\n0.373078 0.124286 0.185927 S\n0.371923 0.122343 0.686398 S\n0.376610 0.128334 0.435984 S\n0.376926 0.126640 0.936278 S\n0.376926 0.873360 0.063722 S\n0.376610 0.871666 0.564016 S\n0.380425 0.379334 0.310293 S\n0.379034 0.619967 0.190341 S\n0.380425 0.620666 0.689707 S\n0.379034 0.380033 0.809659 S\n0.619575 0.379334 0.189707 S\n0.620966 0.619967 0.309659 S\n0.620966 0.380033 0.690341 S\n0.619575 0.620666 0.810293 S\n0.623390 0.128334 0.064016 S\n0.623074 0.126640 0.563722 S\n0.623390 0.871666 0.935984 S\n0.623074 0.873360 0.436278 S\n0.626922 0.124286 0.314073 S\n0.628077 0.122343 0.813602 S\n0.626922 0.875714 0.685927 S\n0.628077 0.877657 0.186398 S\n0.619881 0.634562 0.064805 S\n0.627809 0.628056 0.561913 S\n0.627809 0.371944 0.438087 S\n0.619881 0.365438 0.935195 S\n0.872196 0.376399 0.564487 S\n0.879063 0.368740 0.066888 S\n0.872196 0.623601 0.435513 S\n0.879063 0.631260 0.933112 S\n0.872134 0.126985 0.188606 S\n0.865228 0.879093 0.315288 S\n0.865228 0.120907 0.684712 S\n0.872134 0.873015 0.811394 S\n0.875727 0.372174 0.313548 S\n0.869646 0.620985 0.182469 S\n0.869646 0.379015 0.817531 S\n0.875727 0.627826 0.686452 S\n0.879269 0.120373 0.440274 S\n0.879816 0.879629 0.060341 S\n0.879269 0.879627 0.559726 S\n0.879816 0.120371 0.939659 S\n",
"nsites": 132,
"nelements": 5,
"elements": [
"V",
"Cu",
"Sn",
"As",
"S"
],
"chemical_system": "As-Cu-S-Sn-V",
"density": 4.488267530850302,
"density_atomic": 0.05377660177601348,
"volume": 2454.5991312317783,
"volume_molar": 11.198440513372335,
"formula_full": "V4 Cu52 Sn4 As8 S64",
"formula_reduced": "VCu13Sn(AsS8)2",
"formula_anonymous": "ABC2D13E16",
"energy": -642.13072701,
"energy_per_atom": -4.864626719772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.93872701,
"band_gap": 0.4736000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.857000Z",
"spacegroup": 17
},
{
"id": "mp-22785",
"created_at": "2022-09-04T14:44:43.250711Z",
"structure_string": "Sm4 Mn4 B16\n1.0\n3.471748 0.000000 0.000000\n0.000000 5.977302 0.000000\n0.000000 0.000000 11.562628\nSm Mn B\n4 4 16\ndirect\n0.000000 0.375420 0.650623 Sm\n0.000000 0.624580 0.349377 Sm\n0.000000 0.875420 0.849377 Sm\n0.000000 0.124580 0.150623 Sm\n0.000000 0.374219 0.916900 Mn\n0.000000 0.625781 0.083100 Mn\n0.000000 0.874219 0.583100 Mn\n0.000000 0.125781 0.416900 Mn\n0.500000 0.025270 0.689193 B\n0.500000 0.974730 0.310807 B\n0.500000 0.525270 0.810807 B\n0.500000 0.474730 0.189193 B\n0.500000 0.388788 0.045528 B\n0.500000 0.611212 0.954472 B\n0.500000 0.888788 0.454472 B\n0.500000 0.111212 0.545528 B\n0.500000 0.277348 0.317526 B\n0.500000 0.722652 0.682474 B\n0.500000 0.777348 0.182474 B\n0.500000 0.222652 0.817526 B\n0.500000 0.359368 0.467465 B\n0.500000 0.640632 0.532535 B\n0.500000 0.859368 0.032535 B\n0.500000 0.140632 0.967465 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"B"
],
"chemical_system": "B-Mn-Sm",
"density": 6.880167474902084,
"density_atomic": 0.10002332683925393,
"volume": 239.94402864213924,
"volume_molar": 6.020736312518476,
"formula_full": "Sm4 Mn4 B16",
"formula_reduced": "SmMnB4",
"formula_anonymous": "ABC4",
"energy": -176.07068389,
"energy_per_atom": -7.336278495416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.07068389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.344000Z",
"spacegroup": 55
}
]
}