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_magnetic&page=12121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12119",
"results": [
{
"id": "mp-1173932",
"created_at": "2022-09-04T14:44:41.585793Z",
"structure_string": "Li3 Mn1 Co2 O6\n1.0\n1.448672 7.750537 0.000000\n-1.448672 7.750537 0.000000\n0.000000 1.741689 4.895592\nLi Mn Co O\n3 1 2 6\ndirect\n0.325363 0.325363 0.839262 Li\n0.000000 0.000000 0.500000 Li\n0.674637 0.674637 0.160738 Li\n0.500000 0.500000 0.000000 Mn\n0.169604 0.169604 0.662308 Co\n0.830396 0.830396 0.337692 Co\n0.420356 0.420356 0.379345 O\n0.073544 0.073544 0.073318 O\n0.749875 0.749875 0.740960 O\n0.250125 0.250125 0.259040 O\n0.926456 0.926456 0.926682 O\n0.579644 0.579644 0.620655 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.374680348377308,
"density_atomic": 0.1091551357174933,
"volume": 109.93527625724778,
"volume_molar": 5.517047567588601,
"formula_full": "Li3 Mn1 Co2 O6",
"formula_reduced": "Li3Mn(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -80.47991182,
"energy_per_atom": -6.706659318333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.41391182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0129362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.327000Z",
"spacegroup": 12
},
{
"id": "mp-1045868",
"created_at": "2022-09-04T14:44:53.098179Z",
"structure_string": "Cu10 O14\n1.0\n1.458446 -4.914852 0.000000\n1.458446 4.914852 0.000000\n0.000000 0.000000 17.879397\nCu O\n10 14\ndirect\n0.732623 0.267377 0.574611 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.267377 0.732623 0.425389 Cu\n0.267377 0.732623 0.074611 Cu\n0.732623 0.267377 0.925389 Cu\n0.531961 0.468039 0.155187 Cu\n0.468039 0.531961 0.844813 Cu\n0.468039 0.531961 0.655187 Cu\n0.531961 0.468039 0.344813 Cu\n0.358706 0.641294 0.977020 O\n0.641294 0.358706 0.022980 O\n0.641294 0.358706 0.477020 O\n0.358706 0.641294 0.522980 O\n0.841790 0.158210 0.841402 O\n0.158210 0.841790 0.158598 O\n0.158210 0.841790 0.341402 O\n0.841790 0.158210 0.658598 O\n0.082901 0.917099 0.898907 O\n0.917099 0.082901 0.101093 O\n0.917099 0.082901 0.398907 O\n0.082901 0.917099 0.601093 O\n0.546560 0.453440 0.750000 O\n0.453440 0.546560 0.250000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cu",
"O"
],
"chemical_system": "Cu-O",
"density": 5.567841456329782,
"density_atomic": 0.09363270715689502,
"volume": 256.32068887834845,
"volume_molar": 6.431663617189921,
"formula_full": "Cu10 O14",
"formula_reduced": "Cu5O7",
"formula_anonymous": "A5B7",
"energy": -126.5751447,
"energy_per_atom": -5.2739643625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.9571447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6155218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.594000Z",
"spacegroup": 63
},
{
"id": "mp-1103584",
"created_at": "2022-09-04T14:44:28.340930Z",
"structure_string": "Pr3 Ni2 Sn7\n1.0\n-4.640613 0.000000 0.000000\n0.000000 0.000000 -5.463053\n2.320307 -14.022232 0.000000\nPr Ni Sn\n3 2 7\ndirect\n0.000000 0.500000 0.000000 Pr\n0.188873 0.000000 0.377746 Pr\n0.811127 0.000000 0.622254 Pr\n0.368697 0.500000 0.737395 Ni\n0.631303 0.500000 0.262605 Ni\n0.000000 0.000000 0.000000 Sn\n0.412375 0.000000 0.824750 Sn\n0.587625 0.000000 0.175250 Sn\n0.108968 0.500000 0.217936 Sn\n0.891032 0.500000 0.782064 Sn\n0.280955 0.500000 0.561909 Sn\n0.719045 0.500000 0.438091 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Sn"
],
"chemical_system": "Ni-Pr-Sn",
"density": 6.40448038122521,
"density_atomic": 0.0337561829182221,
"volume": 355.4904305700458,
"volume_molar": 17.84011176438186,
"formula_full": "Pr3 Ni2 Sn7",
"formula_reduced": "Pr3Ni2Sn7",
"formula_anonymous": "A2B3C7",
"energy": -54.55348038000001,
"energy_per_atom": -4.546123365000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.55348038000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3315284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.696000Z",
"spacegroup": 65
},
{
"id": "mp-1199869",
"created_at": "2022-09-04T14:44:41.574475Z",
"structure_string": "U2 Zn40 Ru4\n1.0\n0.000000 7.120416 7.120416\n7.120416 0.000000 7.120416\n7.120416 7.120416 0.000000\nU Zn Ru\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.863515 0.863515 0.136485 Zn\n0.136485 0.136485 0.863515 Zn\n0.863515 0.136485 0.863515 Zn\n0.136485 0.863515 0.136485 Zn\n0.136485 0.863515 0.863515 Zn\n0.863515 0.136485 0.136485 Zn\n0.386485 0.386485 0.113515 Zn\n0.113515 0.113515 0.386485 Zn\n0.386485 0.113515 0.386485 Zn\n0.113515 0.386485 0.113515 Zn\n0.113515 0.386485 0.386485 Zn\n0.386485 0.113515 0.113515 Zn\n0.568529 0.300518 0.300518 Zn\n0.300518 0.568529 0.830436 Zn\n0.300518 0.830436 0.568529 Zn\n0.830436 0.300518 0.300518 Zn\n0.300518 0.300518 0.568529 Zn\n0.568529 0.830436 0.300518 Zn\n0.830436 0.568529 0.300518 Zn\n0.300518 0.300518 0.830436 Zn\n0.300518 0.568529 0.300518 Zn\n0.830436 0.300518 0.568529 Zn\n0.568529 0.300518 0.830436 Zn\n0.300518 0.830436 0.300518 Zn\n0.681471 0.949482 0.949482 Zn\n0.949482 0.681471 0.419564 Zn\n0.949482 0.419564 0.681471 Zn\n0.419564 0.949482 0.949482 Zn\n0.949482 0.949482 0.681471 Zn\n0.681471 0.419564 0.949482 Zn\n0.419564 0.681471 0.949482 Zn\n0.949482 0.949482 0.419564 Zn\n0.949482 0.681471 0.949482 Zn\n0.419564 0.949482 0.681471 Zn\n0.681471 0.949482 0.419564 Zn\n0.949482 0.419564 0.949482 Zn\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.125000 0.125000 0.125000 Ru\n",
"nsites": 46,
"nelements": 3,
"elements": [
"U",
"Zn",
"Ru"
],
"chemical_system": "Ru-U-Zn",
"density": 8.041945070132979,
"density_atomic": 0.063710605676821,
"volume": 722.0147966154963,
"volume_molar": 9.452336382654977,
"formula_full": "U2 Zn40 Ru4",
"formula_reduced": "U(Zn10Ru)2",
"formula_anonymous": "AB2C20",
"energy": -116.05358669999998,
"energy_per_atom": -2.522904058695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.05358669999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6029983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.517000Z",
"spacegroup": 227
},
{
"id": "mp-1221006",
"created_at": "2022-09-04T14:44:28.519685Z",
"structure_string": "Na1 Fe1 Cu1 Se2\n1.0\n2.013727 -3.487878 0.000000\n2.013727 3.487878 0.000000\n0.000000 0.000000 7.185336\nNa Fe Cu Se\n1 1 1 2\ndirect\n0.000000 0.000000 0.007975 Na\n0.333333 0.666667 0.607642 Fe\n0.666667 0.333333 0.383857 Cu\n0.666667 0.333333 0.734596 Se\n0.333333 0.666667 0.265930 Se\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Cu",
"Se"
],
"chemical_system": "Cu-Fe-Na-Se",
"density": 4.940450887619267,
"density_atomic": 0.04953715360890576,
"volume": 100.93434191788329,
"volume_molar": 12.15681629094923,
"formula_full": "Na1 Fe1 Cu1 Se2",
"formula_reduced": "NaFeCuSe2",
"formula_anonymous": "ABCD2",
"energy": -23.90651185,
"energy_per_atom": -4.781302370000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.96251185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0019372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.409000Z",
"spacegroup": 156
},
{
"id": "mp-1197933",
"created_at": "2022-09-04T14:44:28.534443Z",
"structure_string": "Pr8 Co28\n1.0\n-2.535519 -4.384016 0.000000\n-2.535519 4.384016 0.000000\n0.000000 0.000000 -24.479081\nPr Co\n8 28\ndirect\n0.333311 0.666689 0.027465 Pr\n0.666689 0.333311 0.972535 Pr\n0.666689 0.333311 0.527465 Pr\n0.333311 0.666689 0.472535 Pr\n0.333335 0.666665 0.172571 Pr\n0.666665 0.333335 0.827429 Pr\n0.666665 0.333335 0.672571 Pr\n0.333335 0.666665 0.327429 Pr\n0.834339 0.668757 0.411447 Co\n0.834311 0.165689 0.411502 Co\n0.331243 0.165661 0.411447 Co\n0.165661 0.331243 0.588553 Co\n0.165689 0.834311 0.588498 Co\n0.668757 0.834339 0.588553 Co\n0.165661 0.331243 0.911447 Co\n0.165689 0.834311 0.911502 Co\n0.668757 0.834339 0.911447 Co\n0.834339 0.668757 0.088553 Co\n0.834311 0.165689 0.088498 Co\n0.331243 0.165661 0.088553 Co\n0.834199 0.668360 0.250000 Co\n0.834144 0.165856 0.250000 Co\n0.331640 0.165801 0.250000 Co\n0.165801 0.331640 0.750000 Co\n0.165856 0.834144 0.750000 Co\n0.668360 0.834199 0.750000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000209 0.999791 0.668168 Co\n0.999791 0.000209 0.331832 Co\n0.999791 0.000209 0.168168 Co\n0.000209 0.999791 0.831832 Co\n0.333104 0.666896 0.831294 Co\n0.666896 0.333104 0.168706 Co\n0.666896 0.333104 0.331294 Co\n0.333104 0.666896 0.668706 Co\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Pr",
"Co"
],
"chemical_system": "Co-Pr",
"density": 8.47465375216749,
"density_atomic": 0.06615130192006394,
"volume": 544.2069763570453,
"volume_molar": 9.103586150544775,
"formula_full": "Pr8 Co28",
"formula_reduced": "Pr2Co7",
"formula_anonymous": "A2B7",
"energy": -236.46914171,
"energy_per_atom": -6.568587269722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.46914171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.3905349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.366000Z",
"spacegroup": 194
},
{
"id": "mp-1387762",
"created_at": "2022-09-04T14:44:28.547488Z",
"structure_string": "Fe4 O8\n1.0\n-2.991132 3.090346 3.821821\n2.991132 -3.090346 3.821821\n2.991132 3.090346 -3.821821\nFe O\n4 8\ndirect\n0.639999 0.889999 0.750000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.360001 0.110001 0.250000 Fe\n0.262191 0.748580 0.513611 O\n0.734969 0.748580 0.986389 O\n0.753778 0.724481 0.470703 O\n0.753778 0.283074 0.029297 O\n0.246222 0.716926 0.970703 O\n0.246222 0.275519 0.529297 O\n0.265031 0.251420 0.013611 O\n0.737809 0.251420 0.486389 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.129021877720024,
"density_atomic": 0.08491965610780439,
"volume": 141.31003998374837,
"volume_molar": 7.091574596528006,
"formula_full": "Fe4 O8",
"formula_reduced": "FeO2",
"formula_anonymous": "AB2",
"energy": -86.04415854999999,
"energy_per_atom": -7.170346545833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.52415855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9985145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.465000Z",
"spacegroup": 74
},
{
"id": "mp-1191125",
"created_at": "2022-09-04T14:44:28.564457Z",
"structure_string": "La6 Al2 Co2 S14\n1.0\n5.079110 -8.797277 0.000000\n5.079110 8.797277 0.000000\n0.000000 0.000000 5.984411\nLa Al Co S\n6 2 2 14\ndirect\n0.769124 0.140141 0.242680 La\n0.371017 0.230876 0.242680 La\n0.859859 0.628983 0.242680 La\n0.230876 0.859859 0.742680 La\n0.628983 0.769124 0.742680 La\n0.140141 0.371017 0.742680 La\n0.666667 0.333333 0.663410 Al\n0.333333 0.666667 0.163410 Al\n0.000000 0.000000 0.027032 Co\n0.000000 0.000000 0.527032 Co\n0.864052 0.084098 0.784700 S\n0.220047 0.135948 0.784700 S\n0.915902 0.779953 0.784700 S\n0.135948 0.915902 0.284700 S\n0.779953 0.864052 0.284700 S\n0.084098 0.220047 0.284700 S\n0.900455 0.418886 0.519636 S\n0.518431 0.099545 0.519636 S\n0.581114 0.481569 0.519636 S\n0.099545 0.581114 0.019636 S\n0.481569 0.900455 0.019636 S\n0.418886 0.518431 0.019636 S\n0.666667 0.333333 0.033007 S\n0.333333 0.666667 0.533007 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Al",
"Co",
"S"
],
"chemical_system": "Al-Co-La-S",
"density": 4.515207024066711,
"density_atomic": 0.04487701355589493,
"volume": 534.7949450804625,
"volume_molar": 13.41921015421256,
"formula_full": "La6 Al2 Co2 S14",
"formula_reduced": "La3AlCoS7",
"formula_anonymous": "ABC3D7",
"energy": -155.81131379,
"energy_per_atom": -6.492138074583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.76931379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1547896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.058000Z",
"spacegroup": 173
},
{
"id": "mp-1190821",
"created_at": "2022-09-04T14:44:41.722682Z",
"structure_string": "Y2 Fe17 C3\n1.0\n4.848446 -4.322228 0.000000\n4.848446 4.322228 0.000000\n0.995322 0.000000 6.418599\nY Fe C\n2 17 3\ndirect\n0.657945 0.657945 0.657945 Y\n0.342055 0.342055 0.342055 Y\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.715912 0.284088 0.000000 Fe\n0.000000 0.715912 0.284088 Fe\n0.284088 0.000000 0.715912 Fe\n0.000000 0.284088 0.715912 Fe\n0.715912 0.000000 0.284088 Fe\n0.284088 0.715912 0.000000 Fe\n0.343174 0.343174 0.854033 Fe\n0.854033 0.343174 0.343174 Fe\n0.343174 0.854033 0.343174 Fe\n0.656826 0.656826 0.145967 Fe\n0.145967 0.656826 0.656826 Fe\n0.656826 0.145967 0.656826 Fe\n0.904827 0.904827 0.904827 Fe\n0.095173 0.095173 0.095173 Fe\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Fe",
"C"
],
"chemical_system": "C-Fe-Y",
"density": 7.180030702919783,
"density_atomic": 0.08177907719740762,
"volume": 269.0174645391743,
"volume_molar": 7.3639138106964355,
"formula_full": "Y2 Fe17 C3",
"formula_reduced": "Y2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -183.33314199000003,
"energy_per_atom": -8.333324635909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.33314199000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4046369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.374000Z",
"spacegroup": 166
},
{
"id": "mp-778117",
"created_at": "2022-09-04T14:44:28.567939Z",
"structure_string": "V6 O10 F2\n1.0\n5.515676 0.000000 0.000000\n1.535309 5.303700 0.000000\n2.361465 1.790117 6.628094\nV O F\n6 10 2\ndirect\n0.310221 0.322681 0.184026 V\n0.661470 0.665151 0.329358 V\n0.346215 0.356494 0.663783 V\n0.675094 0.693259 0.819907 V\n0.991664 0.997108 0.488872 V\n0.024149 0.966273 0.015428 V\n0.371588 0.974273 0.322941 O\n0.028533 0.631450 0.673324 O\n0.783241 0.782475 0.019311 O\n0.414276 0.423343 0.380325 O\n0.907308 0.898068 0.295444 O\n0.219893 0.224487 0.963862 O\n0.563790 0.571399 0.639491 O\n0.316521 0.681250 0.003726 O\n0.959538 0.372035 0.329589 O\n0.624158 0.040669 0.670743 O\n0.103600 0.098455 0.699147 F\n0.698742 0.301134 0.000723 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.3132317080255484,
"density_atomic": 0.09283380439597158,
"volume": 193.89488685848892,
"volume_molar": 6.4870127850338575,
"formula_full": "V6 O10 F2",
"formula_reduced": "V3O5F",
"formula_anonymous": "AB3C5",
"energy": -154.08672994,
"energy_per_atom": -8.560373885555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.09272994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.208000Z",
"spacegroup": 1
},
{
"id": "mp-723973",
"created_at": "2022-09-04T14:44:53.464514Z",
"structure_string": "Sc4 Se6\n1.0\n6.658716 0.000000 0.000000\n-1.157042 6.591017 0.000000\n-1.149315 -3.517864 5.576170\nSc Se\n4 6\ndirect\n0.000381 0.991072 0.001896 Sc\n0.499958 0.512437 0.829340 Sc\n0.500858 0.494373 0.168888 Sc\n0.000396 0.006982 0.663959 Sc\n0.752616 0.753657 0.240945 Se\n0.748602 0.747233 0.591664 Se\n0.751681 0.746013 0.918767 Se\n0.249971 0.231610 0.763404 Se\n0.251858 0.270620 0.068999 Se\n0.250870 0.252056 0.415986 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sc",
"Se"
],
"chemical_system": "Sc-Se",
"density": 4.43477250082972,
"density_atomic": 0.04086213651386073,
"volume": 244.72533384562328,
"volume_molar": 14.737704079563356,
"formula_full": "Sc4 Se6",
"formula_reduced": "Sc2Se3",
"formula_anonymous": "A2B3",
"energy": -8.75213818,
"energy_per_atom": -0.875213818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.92013818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5566664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.924000Z",
"spacegroup": 1
},
{
"id": "mp-1197201",
"created_at": "2022-09-04T14:44:28.589341Z",
"structure_string": "Sn4 Mo30 S38\n1.0\n4.709483 -8.157065 0.000000\n4.709483 8.157065 0.000000\n0.000000 0.000000 18.962243\nSn Mo S\n4 30 38\ndirect\n0.666667 0.333333 0.603509 Sn\n0.333333 0.666667 0.103509 Sn\n0.333333 0.666667 0.396491 Sn\n0.666667 0.333333 0.896491 Sn\n0.153867 0.981453 0.560110 Mo\n0.018547 0.172414 0.560110 Mo\n0.827586 0.846133 0.560110 Mo\n0.846133 0.018547 0.060110 Mo\n0.981453 0.827586 0.060110 Mo\n0.172414 0.153867 0.060110 Mo\n0.846133 0.018547 0.439890 Mo\n0.981453 0.827586 0.439890 Mo\n0.172414 0.153867 0.439890 Mo\n0.153867 0.981453 0.939890 Mo\n0.018547 0.172414 0.939890 Mo\n0.827586 0.846133 0.939890 Mo\n0.177199 0.683500 0.632245 Mo\n0.316500 0.493699 0.632245 Mo\n0.506301 0.822801 0.632245 Mo\n0.822801 0.316500 0.132245 Mo\n0.683500 0.506301 0.132245 Mo\n0.493699 0.177199 0.132245 Mo\n0.822801 0.316500 0.367755 Mo\n0.683500 0.506301 0.367755 Mo\n0.493699 0.177199 0.367755 Mo\n0.177199 0.683500 0.867755 Mo\n0.316500 0.493699 0.867755 Mo\n0.506301 0.822801 0.867755 Mo\n0.349646 0.842332 0.750000 Mo\n0.157668 0.507314 0.750000 Mo\n0.492686 0.650354 0.750000 Mo\n0.650354 0.157668 0.250000 Mo\n0.842332 0.492686 0.250000 Mo\n0.507314 0.349646 0.250000 Mo\n0.000000 0.000000 0.658193 S\n0.000000 0.000000 0.158193 S\n0.000000 0.000000 0.341807 S\n0.000000 0.000000 0.841807 S\n0.666667 0.333333 0.034550 S\n0.333333 0.666667 0.534550 S\n0.333333 0.666667 0.965450 S\n0.666667 0.333333 0.465450 S\n0.048234 0.697802 0.750000 S\n0.302198 0.350432 0.750000 S\n0.649568 0.951766 0.750000 S\n0.951766 0.302198 0.250000 S\n0.697802 0.649568 0.250000 S\n0.350432 0.048234 0.250000 S\n0.961833 0.680764 0.551342 S\n0.319236 0.281069 0.551342 S\n0.718931 0.038167 0.551342 S\n0.038167 0.319236 0.051342 S\n0.680764 0.718931 0.051342 S\n0.281069 0.961833 0.051342 S\n0.038167 0.319236 0.448658 S\n0.680764 0.718931 0.448658 S\n0.281069 0.961833 0.448658 S\n0.961833 0.680764 0.948658 S\n0.319236 0.281069 0.948658 S\n0.718931 0.038167 0.948658 S\n0.374449 0.990372 0.640928 S\n0.009628 0.384077 0.640928 S\n0.615923 0.625551 0.640928 S\n0.625551 0.009628 0.140928 S\n0.990372 0.615923 0.140928 S\n0.384077 0.374449 0.140928 S\n0.625551 0.009628 0.359072 S\n0.990372 0.615923 0.359072 S\n0.384077 0.374449 0.359072 S\n0.374449 0.990372 0.859072 S\n0.009628 0.384077 0.859072 S\n0.615923 0.625551 0.859072 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Sn",
"Mo",
"S"
],
"chemical_system": "Mo-S-Sn",
"density": 5.210530130616806,
"density_atomic": 0.04942032947971311,
"volume": 1456.8903274826562,
"volume_molar": 12.185553644420905,
"formula_full": "Sn4 Mo30 S38",
"formula_reduced": "Sn2Mo15S19",
"formula_anonymous": "A2B15C19",
"energy": -562.19614747,
"energy_per_atom": -7.808279825972223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.08214747,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6156133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.875000Z",
"spacegroup": 176
}
]
}