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=total_magnetization&page=1760",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=1758",
"results": [
{
"id": "mp-23849",
"created_at": "2022-09-04T14:39:26.839882Z",
"structure_string": "Li4 H4 S2 O10\n1.0\n4.903990 0.000000 0.000000\n0.000000 5.555894 0.000000\n0.000000 2.432748 7.903719\nLi H S O\n4 4 2 10\ndirect\n0.510576 0.560266 0.605102 Li\n0.000971 0.696686 0.993212 Li\n0.010576 0.439734 0.394898 Li\n0.500971 0.303314 0.006788 Li\n0.866528 0.995061 0.440372 H\n0.114516 0.030291 0.309542 H\n0.366528 0.004939 0.559628 H\n0.614516 0.969709 0.690458 H\n0.997372 0.293323 0.791514 S\n0.497372 0.706677 0.208486 S\n0.887419 0.435205 0.621610 O\n0.387419 0.564795 0.378390 O\n0.536978 0.912887 0.598176 O\n0.376077 0.600991 0.078017 O\n0.299711 0.326857 0.790315 O\n0.799711 0.673143 0.209685 O\n0.876077 0.399009 0.921983 O\n0.036978 0.087113 0.401824 O\n0.924651 0.023606 0.828609 O\n0.424651 0.976394 0.171391 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"H",
"S",
"O"
],
"chemical_system": "H-Li-O-S",
"density": 1.973412608219217,
"density_atomic": 0.09287417672134245,
"volume": 215.34511212958088,
"volume_molar": 6.484192886111596,
"formula_full": "Li4 H4 S2 O10",
"formula_reduced": "Li2H2SO5",
"formula_anonymous": "AB2C2D5",
"energy": -118.79769017,
"energy_per_atom": -5.9398845085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.92769017,
"band_gap": 5.5815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.762000Z",
"spacegroup": 4
},
{
"id": "mp-1228907",
"created_at": "2022-09-04T14:46:59.448125Z",
"structure_string": "Al1 Ga1 Cu2 S4\n1.0\n5.360853 0.000000 0.000000\n0.000000 5.360853 0.000000\n2.680426 2.680426 5.270394\nAl Ga Cu S\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.376335 0.870533 0.752832 S\n0.870833 0.376635 0.752832 S\n0.129467 0.129167 0.247168 S\n0.623365 0.623665 0.247168 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Al",
"Ga",
"Cu",
"S"
],
"chemical_system": "Al-Cu-Ga-S",
"density": 3.859674066956857,
"density_atomic": 0.05281765393569842,
"volume": 151.4645086231851,
"volume_molar": 11.401757388413182,
"formula_full": "Al1 Ga1 Cu2 S4",
"formula_reduced": "AlGa(CuS2)2",
"formula_anonymous": "ABC2D4",
"energy": -39.0630609,
"energy_per_atom": -4.8828826125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.0510609,
"band_gap": 1.1429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.902000Z",
"spacegroup": 82
},
{
"id": "mp-1222909",
"created_at": "2022-09-04T14:46:06.438197Z",
"structure_string": "Li8 Mg4 Si20 O48\n1.0\n-5.676229 5.676229 5.715480\n5.676229 -5.676229 5.715480\n5.676229 5.676229 -5.715480\nLi Mg Si O\n8 4 20 48\ndirect\n0.751061 0.375000 0.876061 Li\n0.498939 0.875000 0.123939 Li\n0.125000 0.748940 0.123939 Li\n0.625000 0.001061 0.876061 Li\n0.998939 0.875000 0.623939 Li\n0.251061 0.375000 0.376061 Li\n0.625000 0.501061 0.376061 Li\n0.125000 0.248939 0.623939 Li\n0.500000 0.000000 0.500000 Mg\n0.750000 0.750000 0.000000 Mg\n0.250000 0.250000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.999066 0.375000 0.124066 Si\n0.250934 0.875000 0.875934 Si\n0.125000 0.000934 0.375934 Si\n0.625000 0.749066 0.624066 Si\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.750934 0.875000 0.375934 Si\n0.499066 0.375000 0.624066 Si\n0.625000 0.249066 0.124066 Si\n0.125000 0.500934 0.875934 Si\n0.375000 0.125000 0.750000 Si\n0.375000 0.625000 0.250000 Si\n0.875000 0.625000 0.750000 Si\n0.875000 0.125000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Si\n0.375000 0.125000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.448399 0.505831 0.143585 O\n0.362246 0.304814 0.856415 O\n0.887754 0.244169 0.442569 O\n0.801601 0.445186 0.557431 O\n0.259758 0.022967 0.828566 O\n0.055599 0.727033 0.736791 O\n0.990242 0.318808 0.263209 O\n0.194401 0.431192 0.171434 O\n0.771878 0.701577 0.636513 O\n0.478122 0.614635 0.429699 O\n0.065064 0.135365 0.363487 O\n0.184936 0.048423 0.570301 O\n0.301601 0.744169 0.356415 O\n0.387754 0.945186 0.643585 O\n0.862246 0.005831 0.057431 O\n0.948399 0.804814 0.942569 O\n0.490242 0.227033 0.671434 O\n0.694401 0.522967 0.763209 O\n0.759758 0.931192 0.236791 O\n0.555599 0.818808 0.328566 O\n0.978122 0.548423 0.863487 O\n0.271878 0.635365 0.070301 O\n0.684936 0.114635 0.136513 O\n0.565064 0.201577 0.929699 O\n0.951577 0.521878 0.136513 O\n0.864635 0.228122 0.929699 O\n0.385365 0.815064 0.863487 O\n0.298423 0.934936 0.070301 O\n0.755831 0.198399 0.643585 O\n0.554814 0.112246 0.356415 O\n0.494169 0.637754 0.942569 O\n0.695186 0.551601 0.057431 O\n0.272967 0.009758 0.328566 O\n0.977033 0.805599 0.236791 O\n0.568808 0.740242 0.763209 O\n0.681192 0.944401 0.671434 O\n0.798423 0.728122 0.363487 O\n0.885365 0.021878 0.570301 O\n0.364635 0.434936 0.636513 O\n0.451577 0.315064 0.429699 O\n0.994169 0.051601 0.856415 O\n0.195186 0.137754 0.143585 O\n0.255831 0.612246 0.557431 O\n0.054814 0.698399 0.442569 O\n0.477033 0.240242 0.171434 O\n0.772967 0.444401 0.263209 O\n0.181192 0.509758 0.736791 O\n0.068808 0.305599 0.828566 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-O-Si",
"density": 3.341877614935862,
"density_atomic": 0.10860691306831624,
"volume": 736.6013611829494,
"volume_molar": 5.544896351314152,
"formula_full": "Li8 Mg4 Si20 O48",
"formula_reduced": "Li2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -610.80831473,
"energy_per_atom": -7.635103934125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.83231473,
"band_gap": 5.1591,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.266000Z",
"spacegroup": 142
},
{
"id": "mp-168",
"created_at": "2022-09-04T14:41:02.443118Z",
"structure_string": "Si8\n1.0\n-3.327825 3.327825 3.327825\n3.327825 -3.327825 3.327825\n3.327825 3.327825 -3.327825\nSi\n8\ndirect\n0.203114 0.203114 0.203114 Si\n0.296886 0.500000 0.000000 Si\n0.000000 0.296886 0.500000 Si\n0.500000 0.000000 0.296886 Si\n0.796886 0.796886 0.796886 Si\n0.703114 0.500000 0.000000 Si\n0.000000 0.703114 0.500000 Si\n0.500000 0.000000 0.703114 Si\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.5309281311574705,
"density_atomic": 0.054268592207869545,
"volume": 147.41491670461855,
"volume_molar": 11.096917231486104,
"formula_full": "Si8",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -42.12232846,
"energy_per_atom": -5.2652910575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.12232846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.435000Z",
"spacegroup": 206
},
{
"id": "mp-12100",
"created_at": "2022-09-04T14:40:54.745853Z",
"structure_string": "Lu1 Si2 Ni2\n1.0\n-1.959060 1.959060 4.735345\n1.959060 -1.959060 4.735345\n1.959060 1.959060 -4.735345\nLu Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.624803 0.624803 0.000000 Si\n0.375197 0.375197 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Ni"
],
"chemical_system": "Lu-Ni-Si",
"density": 7.961147906817852,
"density_atomic": 0.06878011740140816,
"volume": 72.69542694757938,
"volume_molar": 8.755641873732404,
"formula_full": "Lu1 Si2 Ni2",
"formula_reduced": "Lu(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -30.99113081,
"energy_per_atom": -6.198226162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.133130810000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.010000Z",
"spacegroup": 139
},
{
"id": "mp-867372",
"created_at": "2022-09-04T14:41:12.004982Z",
"structure_string": "Th1 Cd1 Ag2\n1.0\n0.000000 3.588438 3.588438\n3.588438 0.000000 3.588438\n3.588438 3.588438 0.000000\nTh Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Th",
"density": 10.065482380860372,
"density_atomic": 0.0432826312455797,
"volume": 92.41582327341769,
"volume_molar": 13.913527405095133,
"formula_full": "Th1 Cd1 Ag2",
"formula_reduced": "ThCdAg2",
"formula_anonymous": "ABC2",
"energy": -14.63698814,
"energy_per_atom": -3.659247035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.63698814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.625000Z",
"spacegroup": 225
},
{
"id": "mp-530294",
"created_at": "2022-09-04T14:41:14.798881Z",
"structure_string": "Sm16 Zr16 O56\n1.0\n3.790906 6.597597 0.000000\n-3.790906 6.597597 0.000000\n0.000000 4.543403 24.624101\nSm Zr O\n16 16 56\ndirect\n0.361998 0.361998 0.885546 Sm\n0.861049 0.370348 0.873686 Sm\n0.744738 0.744738 0.749328 Sm\n0.638002 0.638002 0.114454 Sm\n0.370348 0.861049 0.873686 Sm\n0.138951 0.629652 0.126314 Sm\n0.000000 0.000000 0.000000 Sm\n0.629652 0.138951 0.126314 Sm\n0.374246 0.374246 0.376539 Sm\n0.374143 0.874992 0.374567 Sm\n0.255262 0.255262 0.250672 Sm\n0.874992 0.374143 0.374567 Sm\n0.625754 0.625754 0.623461 Sm\n0.625857 0.125008 0.625433 Sm\n0.500000 0.500000 0.500000 Sm\n0.125008 0.625857 0.625433 Sm\n0.744167 0.249986 0.751347 Zr\n0.249986 0.744167 0.751347 Zr\n0.246754 0.246754 0.752928 Zr\n0.000000 0.500000 0.000000 Zr\n0.877678 0.877678 0.865677 Zr\n0.500000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.255833 0.750014 0.248653 Zr\n0.122322 0.122322 0.134323 Zr\n0.875852 0.875852 0.373633 Zr\n0.750014 0.255833 0.248653 Zr\n0.753246 0.753246 0.247072 Zr\n0.500000 0.000000 0.500000 Zr\n0.124148 0.124148 0.626367 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.683268 0.237142 0.835538 O\n0.562594 0.562594 0.729039 O\n0.237142 0.683268 0.835538 O\n0.561008 0.142539 0.730161 O\n0.998536 0.609457 0.916404 O\n0.227500 0.227500 0.840467 O\n0.142539 0.561008 0.730161 O\n0.929446 0.929446 0.774927 O\n0.001464 0.390543 0.083596 O\n0.745753 0.745753 0.029825 O\n0.609457 0.998536 0.916404 O\n0.390543 0.001464 0.083596 O\n0.930512 0.360369 0.770706 O\n0.830432 0.369600 0.980660 O\n0.722371 0.722371 0.840149 O\n0.316732 0.762858 0.164462 O\n0.482255 0.482255 0.084193 O\n0.369600 0.830432 0.980660 O\n0.254247 0.254247 0.970175 O\n0.360369 0.930512 0.770706 O\n0.517745 0.517745 0.915807 O\n0.172806 0.751238 0.333647 O\n0.070554 0.070554 0.225073 O\n0.762858 0.316732 0.164462 O\n0.751238 0.172806 0.333647 O\n0.169568 0.630400 0.019340 O\n0.011292 0.011292 0.905076 O\n0.069488 0.639631 0.229294 O\n0.988708 0.988708 0.094923 O\n0.579928 0.003620 0.415454 O\n0.437406 0.437406 0.270961 O\n0.639631 0.069488 0.229294 O\n0.750352 0.750352 0.332265 O\n0.630400 0.169568 0.019340 O\n0.420072 0.996380 0.584546 O\n0.772500 0.772500 0.159533 O\n0.315655 0.315655 0.477800 O\n0.003620 0.579928 0.415454 O\n0.996380 0.420072 0.584546 O\n0.438992 0.857461 0.269839 O\n0.277629 0.277629 0.159851 O\n0.316037 0.891314 0.478082 O\n0.219233 0.219233 0.345084 O\n0.827194 0.248762 0.666353 O\n0.997246 0.997246 0.584428 O\n0.891314 0.316037 0.478082 O\n0.684345 0.684345 0.522200 O\n0.857461 0.438992 0.269839 O\n0.002754 0.002754 0.415572 O\n0.248762 0.827194 0.666353 O\n0.683963 0.108686 0.521918 O\n0.531531 0.531531 0.406017 O\n0.468469 0.468469 0.593983 O\n0.108686 0.683963 0.521918 O\n0.249648 0.249648 0.667735 O\n0.780767 0.780767 0.654916 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"O"
],
"chemical_system": "O-Sm-Zr",
"density": 6.418837972831407,
"density_atomic": 0.07144362674867054,
"volume": 1231.7403805600834,
"volume_molar": 8.429220399441807,
"formula_full": "Sm16 Zr16 O56",
"formula_reduced": "Sm2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -827.2902651599999,
"energy_per_atom": -9.401025740454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.8182651600001,
"band_gap": 2.7948,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.255000Z",
"spacegroup": 12
},
{
"id": "mp-1111209",
"created_at": "2022-09-04T14:46:54.538537Z",
"structure_string": "K2 Rb1 Lu1 Cl6\n1.0\n0.000000 5.673526 5.673526\n5.673526 0.000000 5.673526\n5.673526 5.673526 0.000000\nK Rb Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Lu\n0.772982 0.227018 0.227018 Cl\n0.227018 0.227018 0.772982 Cl\n0.227018 0.772982 0.772982 Cl\n0.227018 0.772982 0.227018 Cl\n0.772982 0.227018 0.772982 Cl\n0.772982 0.772982 0.227018 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Lu",
"Cl"
],
"chemical_system": "Cl-K-Lu-Rb",
"density": 2.506610530088976,
"density_atomic": 0.027378575995386213,
"volume": 365.24909117571275,
"volume_molar": 21.995814395222162,
"formula_full": "K2 Rb1 Lu1 Cl6",
"formula_reduced": "K2RbLuCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.89680691999999,
"energy_per_atom": -4.289680691999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.21280692,
"band_gap": 4.5442,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.058000Z",
"spacegroup": 225
},
{
"id": "mp-1213578",
"created_at": "2022-09-04T14:42:53.861240Z",
"structure_string": "K4 In4 H32 S8 O48\n1.0\n10.846319 0.000000 0.000000\n0.000000 9.227295 0.000000\n0.000000 2.196547 10.542374\nK In H S O\n4 4 32 8 48\ndirect\n0.454948 0.781463 0.820730 K\n0.954948 0.218537 0.179270 K\n0.936855 0.720942 0.175498 K\n0.436855 0.279058 0.824502 K\n0.327719 0.655273 0.208583 In\n0.827719 0.344727 0.791417 In\n0.060190 0.842861 0.790866 In\n0.560190 0.157139 0.209134 In\n0.792464 0.709346 0.412770 H\n0.292464 0.290654 0.587230 H\n0.172664 0.430777 0.329529 H\n0.672664 0.569223 0.670471 H\n0.998142 0.931760 0.404210 H\n0.498142 0.068240 0.595790 H\n0.165938 0.557996 0.410807 H\n0.665938 0.442004 0.589193 H\n0.097833 0.211387 0.420110 H\n0.597833 0.788613 0.579890 H\n0.371514 0.357072 0.095466 H\n0.871514 0.642928 0.904534 H\n0.223329 0.175204 0.363882 H\n0.723329 0.824796 0.636118 H\n0.518826 0.855990 0.095315 H\n0.018826 0.144010 0.904685 H\n0.110829 0.933435 0.318605 H\n0.610829 0.066565 0.681395 H\n0.229214 0.935968 0.589158 H\n0.729214 0.064032 0.410842 H\n0.568438 0.689361 0.102492 H\n0.068438 0.310639 0.897508 H\n0.724155 0.941133 0.325841 H\n0.224155 0.058867 0.674159 H\n0.319932 0.188876 0.107469 H\n0.819932 0.811124 0.892531 H\n0.282566 0.573058 0.676469 H\n0.782566 0.426942 0.323531 H\n0.673688 0.682356 0.340950 H\n0.173688 0.317644 0.659050 H\n0.398845 0.553920 0.600895 H\n0.898845 0.446080 0.399105 H\n0.389877 0.892091 0.395891 S\n0.889877 0.107909 0.604109 S\n0.501241 0.392871 0.395837 S\n0.001241 0.607129 0.604163 S\n0.209155 0.969602 0.028054 S\n0.709155 0.030398 0.971946 S\n0.679791 0.469521 0.028564 S\n0.179791 0.530479 0.971436 S\n0.272551 0.961321 0.424331 O\n0.772551 0.038679 0.575669 O\n0.480893 0.891779 0.496097 O\n0.980893 0.108221 0.503903 O\n0.738012 0.756628 0.342443 O\n0.238012 0.243372 0.657557 O\n0.454165 0.473117 0.268225 O\n0.954165 0.526883 0.731775 O\n0.323910 0.977776 0.956632 O\n0.823910 0.022224 0.043368 O\n0.065064 0.522673 0.042993 O\n0.565064 0.477327 0.957007 O\n0.218954 0.948873 0.678384 O\n0.718954 0.051127 0.321616 O\n0.491943 0.751724 0.101428 O\n0.991943 0.248276 0.898572 O\n0.158989 0.251874 0.353686 O\n0.658989 0.748126 0.646314 O\n0.396482 0.251717 0.103585 O\n0.896482 0.748283 0.896415 O\n0.020839 0.926532 0.317264 O\n0.520839 0.073468 0.682736 O\n0.097534 0.970763 0.940451 O\n0.597534 0.029237 0.059549 O\n0.696421 0.593238 0.094354 O\n0.196421 0.406762 0.905646 O\n0.192267 0.093146 0.094224 O\n0.692267 0.906854 0.905776 O\n0.437823 0.971484 0.268331 O\n0.937823 0.028516 0.731669 O\n0.410807 0.395978 0.496640 O\n0.910807 0.604022 0.503360 O\n0.173262 0.542357 0.322202 O\n0.673262 0.457643 0.677798 O\n0.372501 0.572043 0.683535 O\n0.872501 0.427957 0.316465 O\n0.120660 0.542557 0.577332 O\n0.620660 0.457443 0.422668 O\n0.291864 0.529254 0.058507 O\n0.791864 0.470746 0.941493 O\n0.365986 0.735284 0.380683 O\n0.865986 0.264716 0.619317 O\n0.190490 0.676131 0.875475 O\n0.690490 0.323869 0.124525 O\n0.019175 0.765845 0.617988 O\n0.519175 0.234155 0.382012 O\n0.198254 0.824239 0.124600 O\n0.698254 0.175761 0.875400 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"S",
"O"
],
"chemical_system": "H-In-K-O-S",
"density": 2.632066029400288,
"density_atomic": 0.09098630641907283,
"volume": 1055.1038258200597,
"volume_molar": 6.618733078648878,
"formula_full": "K4 In4 H32 S8 O48",
"formula_reduced": "KInH8(SO6)2",
"formula_anonymous": "ABC2D8E12",
"energy": -553.59306256,
"energy_per_atom": -5.766594401666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.61706256,
"band_gap": 3.9298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.255000Z",
"spacegroup": 4
},
{
"id": "mp-865892",
"created_at": "2022-09-04T14:41:02.009062Z",
"structure_string": "Li2 Ca1 Pb1\n1.0\n0.000000 3.513630 3.513630\n3.513630 0.000000 3.513630\n3.513630 3.513630 0.000000\nLi Ca Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Pb"
],
"chemical_system": "Ca-Li-Pb",
"density": 4.99870701005326,
"density_atomic": 0.04610647456416357,
"volume": 86.7557113791783,
"volume_molar": 13.061377641483636,
"formula_full": "Li2 Ca1 Pb1",
"formula_reduced": "Li2CaPb",
"formula_anonymous": "ABC2",
"energy": -11.20968392,
"energy_per_atom": -2.80242098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.20968392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.887000Z",
"spacegroup": 225
},
{
"id": "mp-1221398",
"created_at": "2022-09-04T14:42:59.994027Z",
"structure_string": "Na2 Zn11 Mo12 O48\n1.0\n9.845459 0.000000 0.000000\n-0.687718 10.984918 0.000000\n-1.776935 -4.746459 10.257082\nNa Zn Mo O\n2 11 12 48\ndirect\n0.749050 0.753971 0.749412 Na\n0.249463 0.249313 0.248123 Na\n0.613984 0.263608 0.150785 Zn\n0.113403 0.768136 0.661737 Zn\n0.891613 0.236237 0.337907 Zn\n0.393395 0.736665 0.836122 Zn\n0.133853 0.317129 0.838636 Zn\n0.638723 0.825056 0.344308 Zn\n0.369142 0.180589 0.669159 Zn\n0.858724 0.673876 0.157344 Zn\n0.127157 0.650976 0.350520 Zn\n0.869801 0.345044 0.651595 Zn\n0.372966 0.849239 0.149671 Zn\n0.381111 0.528441 0.152898 Mo\n0.883129 0.024797 0.650729 Mo\n0.119502 0.972175 0.347295 Mo\n0.618694 0.473883 0.846179 Mo\n0.435788 0.841192 0.602240 Mo\n0.938351 0.343392 0.105927 Mo\n0.064128 0.658435 0.897226 Mo\n0.563596 0.157985 0.396054 Mo\n0.183280 0.427348 0.595856 Mo\n0.684296 0.927716 0.096310 Mo\n0.316927 0.072609 0.905307 Mo\n0.815708 0.572500 0.403909 Mo\n0.442758 0.018739 0.686090 O\n0.956648 0.529234 0.199820 O\n0.048369 0.475431 0.805976 O\n0.544338 0.973495 0.302914 O\n0.254922 0.532597 0.253498 O\n0.762102 0.014329 0.743063 O\n0.245819 0.966766 0.246064 O\n0.747088 0.467165 0.744803 O\n0.494629 0.129269 0.984032 O\n0.001942 0.629578 0.475256 O\n0.996683 0.368497 0.525768 O\n0.497996 0.868426 0.026058 O\n0.532900 0.310481 0.802278 O\n0.044556 0.798829 0.305996 O\n0.954976 0.204371 0.696053 O\n0.455546 0.702290 0.194340 O\n0.506029 0.425055 0.175296 O\n0.011953 0.921931 0.670652 O\n0.994118 0.075628 0.326003 O\n0.494602 0.580491 0.826548 O\n0.510428 0.771515 0.711845 O\n0.010773 0.271623 0.214930 O\n0.990455 0.728649 0.789352 O\n0.491063 0.229501 0.289575 O\n0.293117 0.456487 0.988595 O\n0.794939 0.955238 0.484069 O\n0.206612 0.046293 0.511680 O\n0.704557 0.542194 0.013448 O\n0.254049 0.168556 0.813681 O\n0.748894 0.665091 0.312538 O\n0.248421 0.333455 0.684901 O\n0.750393 0.834465 0.186813 O\n0.030075 0.307415 0.977269 O\n0.529686 0.805999 0.475092 O\n0.468126 0.191907 0.520919 O\n0.969468 0.693125 0.023288 O\n0.284154 0.886801 0.807993 O\n0.778734 0.389675 0.309252 O\n0.217242 0.610501 0.693728 O\n0.719625 0.110753 0.194868 O\n0.254894 0.764007 0.524472 O\n0.761654 0.275754 0.039450 O\n0.243248 0.733398 0.975015 O\n0.743289 0.232613 0.472424 O\n0.227126 0.110354 0.032025 O\n0.732713 0.611726 0.534742 O\n0.266764 0.388575 0.464978 O\n0.768542 0.887513 0.966506 O\n",
"nsites": 73,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Zn",
"density": 4.018769116588043,
"density_atomic": 0.06580611397431135,
"volume": 1109.3194171668747,
"volume_molar": 9.15133928490422,
"formula_full": "Na2 Zn11 Mo12 O48",
"formula_reduced": "Na2Zn11(MoO4)12",
"formula_anonymous": "A2B11C12D48",
"energy": -525.5241068,
"energy_per_atom": -7.198960367123288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.1241068,
"band_gap": 3.3151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.795000Z",
"spacegroup": 1
},
{
"id": "mp-675046",
"created_at": "2022-09-04T14:47:20.401155Z",
"structure_string": "Rb28 Mg9 In51\n1.0\n10.308200 0.060623 0.000000\n-5.101974 8.925809 0.000000\n0.000000 0.000000 35.839962\nRb Mg In\n28 9 51\ndirect\n0.000357 0.604801 0.408717 Rb\n0.999767 0.604929 0.908947 Rb\n0.249090 0.997513 0.342468 Rb\n0.247697 0.000193 0.842557 Rb\n0.999958 0.246945 0.157953 Rb\n0.996797 0.245136 0.658201 Rb\n0.332655 0.666078 0.999943 Rb\n0.332655 0.666078 0.500057 Rb\n0.605110 0.000696 0.909527 Rb\n0.395532 0.395750 0.090700 Rb\n0.395532 0.395750 0.409300 Rb\n0.394896 0.396118 0.909649 Rb\n0.394896 0.396118 0.590351 Rb\n0.249090 0.997513 0.157532 Rb\n0.247697 0.000193 0.657443 Rb\n0.750159 0.747698 0.342608 Rb\n0.750159 0.747698 0.157392 Rb\n0.749707 0.752804 0.657742 Rb\n0.749707 0.752804 0.842258 Rb\n0.666500 0.333003 0.000062 Rb\n0.666500 0.333003 0.499938 Rb\n0.605216 0.000766 0.090907 Rb\n0.605216 0.000766 0.409093 Rb\n0.605110 0.000696 0.590473 Rb\n0.000357 0.604801 0.091283 Rb\n0.999767 0.604929 0.591053 Rb\n0.999958 0.246945 0.342047 Rb\n0.996797 0.245136 0.841799 Rb\n0.298753 0.820373 0.750000 Mg\n0.179847 0.478126 0.250000 Mg\n0.178997 0.471614 0.750000 Mg\n0.528743 0.709751 0.250000 Mg\n0.471975 0.181780 0.250000 Mg\n0.481630 0.181674 0.750000 Mg\n0.708530 0.530766 0.750000 Mg\n0.999098 0.826268 0.250000 Mg\n0.821492 0.297949 0.250000 Mg\n0.000025 0.587166 0.301473 In\n0.004776 0.593052 0.800753 In\n0.999179 0.280215 0.544721 In\n0.999179 0.280215 0.955279 In\n0.297795 0.823138 0.250000 In\n0.335294 0.667785 0.170954 In\n0.331929 0.662880 0.670076 In\n0.999473 0.999514 0.071570 In\n0.335294 0.667785 0.329046 In\n0.999473 0.999514 0.428430 In\n0.999808 0.999625 0.571690 In\n0.331929 0.662880 0.829924 In\n0.170323 0.169739 0.250000 In\n0.174746 0.170468 0.750000 In\n0.203470 0.204120 -0.000026 In\n0.203470 0.204120 0.500026 In\n0.516400 0.694582 0.750000 In\n0.408570 0.413415 0.300152 In\n0.414187 0.407840 0.801058 In\n0.408570 0.413415 0.199848 In\n0.414187 0.407840 0.698942 In\n0.279196 0.998357 0.044262 In\n0.279196 0.998357 0.455738 In\n0.278938 0.998395 0.544356 In\n0.278938 0.998395 0.955644 In\n0.721447 0.720655 0.044052 In\n0.721447 0.720655 0.455948 In\n0.721653 0.720755 0.955589 In\n0.721653 0.720755 0.544411 In\n0.702034 0.524646 0.250000 In\n0.664884 0.332718 0.171136 In\n0.669975 0.336637 0.670190 In\n0.999808 0.999625 0.928310 In\n0.664884 0.332718 0.328864 In\n0.669975 0.336637 0.829810 In\n0.003513 0.831767 0.750000 In\n0.591578 0.004661 0.300158 In\n0.591578 0.004661 0.199842 In\n0.582296 0.998531 0.698142 In\n0.582296 0.998531 0.801858 In\n0.001058 0.793629 0.500050 In\n0.001058 0.793629 -0.000050 In\n0.823392 0.304181 0.750000 In\n0.000025 0.587166 0.198527 In\n0.004776 0.593052 0.699247 In\n0.795862 0.001341 0.999933 In\n0.795862 0.001341 0.500067 In\n0.829364 0.998107 0.250000 In\n0.821411 0.997307 0.750000 In\n0.998939 0.280156 0.044094 In\n0.998939 0.280156 0.455906 In\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"In"
],
"chemical_system": "In-Mg-Rb",
"density": 4.249638742287178,
"density_atomic": 0.026596668045136548,
"volume": 3308.6851274248856,
"volume_molar": 22.642463145308177,
"formula_full": "Rb28 Mg9 In51",
"formula_reduced": "Rb28(Mg3In17)3",
"formula_anonymous": "A9B28C51",
"energy": -193.93038428,
"energy_per_atom": -2.2037543668181816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.93038428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.293000Z",
"spacegroup": 6
}
]
}