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=nsites&page=10223",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10221",
"results": [
{
"id": "mp-559754",
"created_at": "2022-09-04T14:45:39.189061Z",
"structure_string": "Fe4 Te4 W2 C20 O20\n1.0\n7.359323 0.000000 0.000000\n0.754219 9.795377 0.000000\n1.701950 1.912438 14.005516\nFe Te W C O\n4 4 2 20 20\ndirect\n0.716188 0.502132 0.230073 Fe\n0.283812 0.497868 0.769927 Fe\n0.647525 0.169714 0.135416 Fe\n0.352475 0.830286 0.864584 Fe\n0.908860 0.281664 0.196031 Te\n0.091140 0.718336 0.803969 Te\n0.550979 0.616469 0.819750 Te\n0.449021 0.383531 0.180250 Te\n0.607936 0.229878 0.334565 W\n0.392064 0.770122 0.665435 W\n0.557710 0.913002 0.872989 C\n0.443945 0.371144 0.721514 C\n0.561443 0.655313 0.576378 C\n0.099306 0.453356 0.709469 C\n0.442290 0.086998 0.127011 C\n0.301029 0.762746 0.985778 C\n0.620388 0.882711 0.637213 C\n0.788341 0.011855 0.140243 C\n0.698971 0.237254 0.014222 C\n0.280553 0.968455 0.636212 C\n0.227982 0.408493 0.884885 C\n0.719447 0.031545 0.363788 C\n0.776260 0.251577 0.436448 C\n0.438557 0.344687 0.423622 C\n0.556055 0.628856 0.278486 C\n0.772018 0.591507 0.115115 C\n0.900694 0.546644 0.290531 C\n0.211659 0.988145 0.859757 C\n0.379612 0.117289 0.362787 C\n0.223740 0.748423 0.563552 C\n0.193171 0.350030 0.961130 O\n0.879061 0.909902 0.142265 O\n0.730888 0.281464 0.934301 O\n0.777541 0.919193 0.383713 O\n0.128744 0.736635 0.506241 O\n0.542833 0.285382 0.692654 O\n0.657431 0.595804 0.523269 O\n0.688569 0.966536 0.881763 O\n0.806829 0.649970 0.038870 O\n0.311431 0.033464 0.118237 O\n0.342569 0.404196 0.476731 O\n0.978446 0.423917 0.672924 O\n0.120939 0.090098 0.857735 O\n0.250917 0.052739 0.379154 O\n0.269112 0.718536 0.065699 O\n0.222459 0.080807 0.616287 O\n0.749083 0.947261 0.620846 O\n0.021554 0.576083 0.327076 O\n0.457167 0.714618 0.307346 O\n0.871256 0.263365 0.493759 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Fe",
"Te",
"W",
"C",
"O"
],
"chemical_system": "C-Fe-O-Te-W",
"density": 2.7329623679632706,
"density_atomic": 0.04952356158275679,
"volume": 1009.6204392821597,
"volume_molar": 12.1601527990604,
"formula_full": "Fe4 Te4 W2 C20 O20",
"formula_reduced": "Fe2Te2W(CO)10",
"formula_anonymous": "AB2C2D10E10",
"energy": -385.40158671,
"energy_per_atom": -7.7080317342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.07358671,
"band_gap": 1.8716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.827000Z",
"spacegroup": 2
},
{
"id": "mp-1212852",
"created_at": "2022-09-04T14:45:55.449177Z",
"structure_string": "La30 Ge18 P2\n1.0\n7.871813 -13.634381 0.000000\n7.871813 13.634381 0.000000\n0.000000 0.000000 6.978099\nLa Ge P\n30 18 2\ndirect\n0.581475 0.418525 0.255745 La\n0.581475 0.162949 0.255745 La\n0.418525 0.581475 0.755745 La\n0.837051 0.418525 0.255745 La\n0.418525 0.837051 0.755745 La\n0.162949 0.581475 0.755745 La\n0.341033 0.017055 0.005580 La\n0.982945 0.323978 0.005580 La\n0.658967 0.982945 0.505580 La\n0.982945 0.658967 0.005580 La\n0.676022 0.658967 0.005580 La\n0.017055 0.676022 0.505580 La\n0.676022 0.017055 0.005580 La\n0.017055 0.341033 0.505580 La\n0.323978 0.341033 0.505580 La\n0.323978 0.982945 0.505580 La\n0.341033 0.323978 0.005580 La\n0.658967 0.676022 0.505580 La\n0.917763 0.082237 0.280507 La\n0.917763 0.835526 0.280507 La\n0.082237 0.917763 0.780507 La\n0.164474 0.082237 0.280507 La\n0.082237 0.164474 0.780507 La\n0.835526 0.917763 0.780507 La\n0.248837 0.751163 0.228735 La\n0.248837 0.497675 0.228735 La\n0.751163 0.248837 0.728735 La\n0.502325 0.751163 0.228735 La\n0.751163 0.502325 0.728735 La\n0.497675 0.248837 0.728735 La\n0.800863 0.199137 0.289371 Ge\n0.800863 0.601726 0.289371 Ge\n0.199137 0.800863 0.789371 Ge\n0.398274 0.199137 0.289371 Ge\n0.199137 0.398274 0.789371 Ge\n0.601726 0.800863 0.789371 Ge\n0.130196 0.869804 0.228265 Ge\n0.130196 0.260392 0.228265 Ge\n0.869804 0.130196 0.728265 Ge\n0.739608 0.869804 0.228265 Ge\n0.869804 0.739608 0.728265 Ge\n0.260392 0.130196 0.728265 Ge\n0.465876 0.534124 0.243076 Ge\n0.465876 0.931753 0.243076 Ge\n0.534124 0.465876 0.743076 Ge\n0.068247 0.534124 0.243076 Ge\n0.534124 0.068247 0.743076 Ge\n0.931753 0.465876 0.743076 Ge\n0.333333 0.666667 0.993703 P\n0.666667 0.333333 0.493703 P\n",
"nsites": 50,
"nelements": 3,
"elements": [
"La",
"Ge",
"P"
],
"chemical_system": "Ge-La-P",
"density": 6.137866098778829,
"density_atomic": 0.03338048847734919,
"volume": 1497.8810161489464,
"volume_molar": 18.04090064196158,
"formula_full": "La30 Ge18 P2",
"formula_reduced": "La15Ge9P",
"formula_anonymous": "AB9C15",
"energy": -279.44353423,
"energy_per_atom": -5.5888706846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.44353423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.653688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.173000Z",
"spacegroup": 186
},
{
"id": "mp-1652433",
"created_at": "2022-09-04T14:45:40.060793Z",
"structure_string": "Sr8 Ca2 Fe10 O30\n1.0\n3.894275 0.000000 -0.000001\n-0.000001 3.898893 7.812732\n-0.000001 -15.629208 7.829515\nSr Ca Fe O\n8 2 10 30\ndirect\n0.999998 0.398657 0.099023 Sr\n0.000000 0.398740 0.599001 Sr\n0.000000 0.800431 0.200047 Sr\n0.000002 0.800447 0.699827 Sr\n0.999999 0.199508 0.300187 Sr\n0.000001 0.199558 0.800001 Sr\n0.000000 0.601298 0.401050 Sr\n0.000001 0.601226 0.900880 Sr\n0.999999 0.000248 0.999998 Ca\n0.000001 0.999856 0.499926 Ca\n0.500000 0.500113 0.749966 Fe\n0.500000 0.900181 0.351053 Fe\n0.499999 0.298490 0.450064 Fe\n0.500000 0.701579 0.049923 Fe\n0.499999 0.099811 0.149010 Fe\n0.499999 0.500011 0.250023 Fe\n0.500001 0.900130 0.851026 Fe\n0.500001 0.298557 0.950056 Fe\n0.500000 0.701468 0.549954 Fe\n0.500000 0.099788 0.648962 Fe\n0.000001 0.499972 0.250037 O\n0.000001 0.499967 0.749935 O\n0.499999 0.499994 0.000014 O\n0.500000 0.500078 0.499996 O\n0.499999 0.999968 0.250104 O\n0.500001 0.999975 0.749927 O\n0.000000 0.904438 0.352530 O\n0.000001 0.904335 0.852464 O\n0.999999 0.291146 0.450763 O\n0.000000 0.291206 0.950736 O\n0.999999 0.708840 0.049274 O\n0.000001 0.708841 0.549228 O\n0.999999 0.095587 0.147570 O\n0.000001 0.095618 0.647478 O\n0.499999 0.296971 0.196765 O\n0.500000 0.296929 0.696688 O\n0.499999 0.703019 0.303307 O\n0.500001 0.702952 0.803245 O\n0.500000 0.397424 0.350922 O\n0.500001 0.397611 0.850858 O\n0.499999 0.602474 0.149114 O\n0.500002 0.602527 0.649114 O\n0.499999 0.096785 0.398960 O\n0.500000 0.096884 0.898899 O\n0.499999 0.903196 0.101136 O\n0.500002 0.903098 0.601003 O\n0.500001 0.808865 0.452983 O\n0.500000 0.809044 0.952913 O\n0.499999 0.190927 0.047058 O\n0.500000 0.191230 0.546999 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 5.083195729351589,
"density_atomic": 0.08411902352497677,
"volume": 594.3958679590938,
"volume_molar": 7.159071168024075,
"formula_full": "Sr8 Ca2 Fe10 O30",
"formula_reduced": "Sr4Ca(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -361.29684298,
"energy_per_atom": -7.2259368596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.12684298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.3396421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.435000Z",
"spacegroup": 10
},
{
"id": "mp-1228442",
"created_at": "2022-09-04T14:44:27.689928Z",
"structure_string": "Ba10 Ce8 Zr2 O30\n1.0\n6.226120 0.000000 0.000000\n3.113060 -13.181682 -3.120271\n-3.113060 4.408337 -9.421608\nBa Ce Zr O\n10 8 2 30\ndirect\n0.095485 0.353707 0.544677 Ba\n0.495637 0.748900 0.740174 Ba\n0.898221 0.144669 0.941112 Ba\n0.300701 0.548975 0.150378 Ba\n0.702059 0.946305 0.350422 Ba\n0.904363 0.651100 0.459826 Ba\n0.304515 0.046293 0.655323 Ba\n0.697941 0.453695 0.849578 Ba\n0.099299 0.851025 0.049622 Ba\n0.501779 0.255331 0.258888 Ba\n0.499045 0.998310 0.996400 Ce\n0.900955 0.401690 0.203600 Ce\n0.302829 0.798524 0.404181 Ce\n0.700000 0.200000 0.600000 Ce\n0.097171 0.601476 0.795819 Ce\n0.299767 0.301274 0.900809 Ce\n0.700000 0.700000 0.100000 Ce\n0.100233 0.098726 0.299191 Ce\n0.500653 0.499624 0.500930 Zr\n0.899347 0.900376 0.699070 Zr\n0.708820 0.430614 0.364408 O\n0.110289 0.830217 0.563994 O\n0.519183 0.224941 0.759255 O\n0.916301 0.625467 0.956086 O\n0.315238 0.022538 0.155452 O\n0.776511 0.569783 0.636006 O\n0.175026 0.969386 0.835592 O\n0.582324 0.377462 0.044548 O\n0.985682 0.774533 0.243914 O\n0.384870 0.175059 0.440745 O\n0.224974 0.430614 0.364408 O\n0.623489 0.830217 0.563994 O\n0.015130 0.224941 0.759255 O\n0.414318 0.625467 0.956086 O\n0.817676 0.022538 0.155452 O\n0.289711 0.569783 0.636006 O\n0.691180 0.969386 0.835592 O\n0.084762 0.377462 0.044548 O\n0.483699 0.774533 0.243914 O\n0.880817 0.175059 0.440745 O\n0.414951 0.164027 0.993929 O\n0.816045 0.566304 0.198393 O\n0.216831 0.963847 0.397508 O\n0.609679 0.369247 0.588606 O\n0.008429 0.767762 0.784620 O\n0.183169 0.436153 0.802492 O\n0.583955 0.833696 0.001607 O\n0.985049 0.235973 0.206071 O\n0.391571 0.632238 0.415380 O\n0.790321 0.030753 0.611394 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Zr",
"O"
],
"chemical_system": "Ba-Ce-O-Zr",
"density": 6.102953899588653,
"density_atomic": 0.058215360580680976,
"volume": 858.8798471960804,
"volume_molar": 10.344590671484175,
"formula_full": "Ba10 Ce8 Zr2 O30",
"formula_reduced": "Ba5Ce4ZrO15",
"formula_anonymous": "AB4C5D15",
"energy": -411.78010355,
"energy_per_atom": -8.235602070999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.17010355,
"band_gap": 2.2572000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.396000Z",
"spacegroup": 12
},
{
"id": "mp-734321",
"created_at": "2022-09-04T14:44:25.837256Z",
"structure_string": "Pr4 S6 O40\n1.0\n3.359157 5.644064 0.000000\n-3.359157 5.644064 0.000000\n0.000000 1.361620 20.221610\nPr S O\n4 6 40\ndirect\n0.205895 0.192694 0.121268 Pr\n0.192694 0.205895 0.621268 Pr\n0.896283 0.892717 0.888335 Pr\n0.892717 0.896283 0.388335 Pr\n0.371188 0.715228 0.252816 S\n0.715228 0.371188 0.752816 S\n0.865291 0.854542 0.080443 S\n0.854542 0.865291 0.580443 S\n0.232953 0.225111 0.928144 S\n0.225111 0.232953 0.428144 S\n0.908523 0.871268 0.008406 O\n0.871268 0.908523 0.508406 O\n0.995206 0.950778 0.116667 O\n0.950778 0.995206 0.616667 O\n0.616097 0.983550 0.097003 O\n0.983550 0.616097 0.597003 O\n0.963101 0.609909 0.103701 O\n0.609909 0.963101 0.603701 O\n0.206767 0.216599 0.001432 O\n0.216599 0.206767 0.501432 O\n0.108514 0.109316 0.901249 O\n0.109316 0.108514 0.401249 O\n0.129575 0.470608 0.903706 O\n0.470608 0.129575 0.403706 O\n0.481138 0.100606 0.907590 O\n0.100606 0.481138 0.407590 O\n0.564162 0.648477 0.298880 O\n0.648477 0.564162 0.798880 O\n0.150102 0.781347 0.292662 O\n0.781347 0.150102 0.792662 O\n0.341188 0.915067 0.209313 O\n0.915067 0.341188 0.709313 O\n0.425557 0.511920 0.211841 O\n0.511920 0.425557 0.711841 O\n0.908255 0.684406 0.790362 O\n0.684406 0.908255 0.290362 O\n0.634508 0.622086 0.958104 O\n0.622086 0.634508 0.458104 O\n0.190223 0.889924 0.801675 O\n0.889924 0.190223 0.301675 O\n0.419655 0.694033 0.045440 O\n0.694033 0.419655 0.545440 O\n0.624557 0.441480 0.952152 O\n0.441480 0.624557 0.452152 O\n0.407064 0.160077 0.721776 O\n0.160077 0.407064 0.221776 O\n0.806159 0.307715 0.094332 O\n0.307715 0.806159 0.594332 O\n0.408617 0.514460 0.040122 O\n0.514460 0.408617 0.540122 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Pr",
"S",
"O"
],
"chemical_system": "O-Pr-S",
"density": 3.0231904017969073,
"density_atomic": 0.06520817511372723,
"volume": 766.775023419944,
"volume_molar": 9.2352542445744,
"formula_full": "Pr4 S6 O40",
"formula_reduced": "Pr2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -296.7561801,
"energy_per_atom": -5.935123602,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.3161801,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.011864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.560000Z",
"spacegroup": 9
},
{
"id": "mp-698358",
"created_at": "2022-09-04T14:44:28.676143Z",
"structure_string": "Ni2 H20 C8 S4 N16\n1.0\n4.033093 7.489133 0.000000\n-4.033093 7.489133 0.000000\n0.000000 3.335070 8.579180\nNi H C S N\n2 20 8 4 16\ndirect\n0.109655 0.890345 0.250000 Ni\n0.890345 0.109655 0.750000 Ni\n0.764359 0.113780 0.220554 H\n0.886220 0.235641 0.279446 H\n0.235641 0.886220 0.779446 H\n0.113780 0.764359 0.720554 H\n0.903740 0.669174 0.045280 H\n0.330826 0.096260 0.454720 H\n0.096260 0.330826 0.954720 H\n0.669174 0.903740 0.545280 H\n0.365698 0.588829 0.151246 H\n0.411171 0.634302 0.348754 H\n0.634302 0.411171 0.848754 H\n0.588829 0.365698 0.651246 H\n0.546893 0.120559 0.123582 H\n0.879441 0.453107 0.376418 H\n0.453107 0.879441 0.876418 H\n0.120559 0.546893 0.623582 H\n0.599914 0.897671 0.102557 H\n0.102329 0.400086 0.397443 H\n0.400086 0.102329 0.897443 H\n0.897671 0.599914 0.602557 H\n0.825221 0.902350 0.134721 C\n0.097650 0.174779 0.365279 C\n0.174779 0.097650 0.865279 C\n0.902350 0.825221 0.634721 C\n0.147943 0.627015 0.089041 C\n0.372985 0.852057 0.410959 C\n0.852057 0.372985 0.910959 C\n0.627015 0.147943 0.589041 C\n0.287427 0.446712 0.980586 S\n0.553288 0.712573 0.519414 S\n0.712573 0.553288 0.019414 S\n0.446712 0.287427 0.480586 S\n0.877885 0.986502 0.190629 N\n0.013498 0.122115 0.309371 N\n0.122115 0.013498 0.809371 N\n0.986502 0.877885 0.690629 N\n0.953320 0.727130 0.090681 N\n0.272870 0.046680 0.409319 N\n0.046680 0.272870 0.909319 N\n0.727130 0.953320 0.590681 N\n0.219467 0.673599 0.165341 N\n0.326401 0.780533 0.334659 N\n0.780533 0.326401 0.834659 N\n0.673599 0.219467 0.665341 N\n0.645008 0.982136 0.110921 N\n0.017864 0.354992 0.389079 N\n0.354992 0.017864 0.889079 N\n0.982136 0.645008 0.610921 N\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ni",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-Ni-S",
"density": 1.8775865788536426,
"density_atomic": 0.09647714627591956,
"volume": 518.2574519462115,
"volume_molar": 6.242038651078044,
"formula_full": "Ni2 H20 C8 S4 N16",
"formula_reduced": "NiH10C4(SN4)2",
"formula_anonymous": "AB2C4D8E10",
"energy": -319.2992548,
"energy_per_atom": -6.385985096000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.5112548,
"band_gap": 1.9155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.644000Z",
"spacegroup": 15
},
{
"id": "mp-720713",
"created_at": "2022-09-04T14:44:22.911274Z",
"structure_string": "V4 P4 H12 Pb2 O28\n1.0\n4.461190 4.478767 0.000000\n-4.461190 4.478767 0.000000\n0.000000 2.924442 13.691926\nV P H Pb O\n4 4 12 2 28\ndirect\n0.257965 0.049255 0.468001 V\n0.049255 0.257965 0.968001 V\n0.730281 0.507300 0.569333 V\n0.507300 0.730281 0.069333 V\n0.741461 0.024275 0.521444 P\n0.024275 0.741461 0.021444 P\n0.240746 0.524600 0.524591 P\n0.524600 0.240746 0.024591 P\n0.280175 0.086070 0.257763 H\n0.086070 0.280175 0.757763 H\n0.810130 0.408086 0.782840 H\n0.408086 0.810130 0.282840 H\n0.604122 0.545645 0.781364 H\n0.545645 0.604122 0.281364 H\n0.902740 0.983094 0.714051 H\n0.983094 0.902740 0.214051 H\n0.217906 0.565500 0.786718 H\n0.565500 0.217906 0.286718 H\n0.114457 0.788174 0.786017 H\n0.788174 0.114457 0.286017 H\n0.496183 0.041384 0.777565 Pb\n0.041384 0.496183 0.277565 Pb\n0.210567 0.030174 0.586754 O\n0.030174 0.210567 0.086754 O\n0.563870 0.043260 0.457402 O\n0.043260 0.563870 0.957402 O\n0.954802 0.062654 0.452718 O\n0.062654 0.954802 0.952718 O\n0.264288 0.366266 0.449167 O\n0.366266 0.264288 0.949167 O\n0.251574 0.745893 0.461063 O\n0.745893 0.251574 0.961063 O\n0.775251 0.531362 0.452216 O\n0.531362 0.775251 0.952216 O\n0.725706 0.800471 0.586592 O\n0.800471 0.725706 0.086592 O\n0.023021 0.487238 0.594080 O\n0.487238 0.023021 0.094080 O\n0.420358 0.496503 0.589970 O\n0.496503 0.420358 0.089970 O\n0.710592 0.188982 0.595597 O\n0.188982 0.710592 0.095597 O\n0.335643 0.098445 0.317581 O\n0.098445 0.335643 0.817581 O\n0.683111 0.436883 0.748589 O\n0.436883 0.683111 0.248589 O\n0.826621 0.923935 0.778271 O\n0.923935 0.826621 0.278271 O\n0.256292 0.724305 0.769684 O\n0.724305 0.256292 0.269684 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"V",
"P",
"H",
"Pb",
"O"
],
"chemical_system": "H-O-P-Pb-V",
"density": 3.6483815134351385,
"density_atomic": 0.09138318188502725,
"volume": 547.1466299226366,
"volume_molar": 6.589988043507492,
"formula_full": "V4 P4 H12 Pb2 O28",
"formula_reduced": "V2P2H6PbO14",
"formula_anonymous": "AB2C2D6E14",
"energy": -340.89304269,
"energy_per_atom": -6.8178608538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.85704269,
"band_gap": 0.4157999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.867000Z",
"spacegroup": 9
},
{
"id": "mp-674221",
"created_at": "2022-09-04T14:44:21.933624Z",
"structure_string": "Ti5 Fe15 O30\n1.0\n23.350381 -2.567531 0.000000\n23.350381 2.567531 0.000000\n23.068063 0.000000 4.438124\nTi Fe O\n5 15 30\ndirect\n0.229417 0.229417 0.229417 Ti\n0.629521 0.629521 0.629521 Ti\n0.029547 0.029547 0.029547 Ti\n0.429630 0.429630 0.429630 Ti\n0.170461 0.170461 0.170461 Ti\n0.828941 0.828941 0.828941 Fe\n0.271161 0.271161 0.271161 Fe\n0.671111 0.671111 0.671111 Fe\n0.071039 0.071039 0.071039 Fe\n0.128548 0.128548 0.128548 Fe\n0.471324 0.471324 0.471324 Fe\n0.529835 0.529835 0.529835 Fe\n0.870036 0.870036 0.870036 Fe\n0.570976 0.570976 0.570976 Fe\n0.929239 0.929239 0.929239 Fe\n0.971112 0.971112 0.971112 Fe\n0.329294 0.329294 0.329294 Fe\n0.371039 0.371039 0.371039 Fe\n0.729399 0.729399 0.729399 Fe\n0.770827 0.770827 0.770827 Fe\n0.872345 0.240834 0.536937 O\n0.642817 0.935084 0.272473 O\n0.272473 0.642817 0.935084 O\n0.643905 0.351518 0.953301 O\n0.042555 0.335544 0.672428 O\n0.672428 0.042555 0.335544 O\n0.044825 0.750952 0.353114 O\n0.736412 0.073194 0.441074 O\n0.441074 0.736412 0.073194 O\n0.073194 0.441074 0.736412 O\n0.750489 0.447729 0.150551 O\n0.447729 0.150551 0.750489 O\n0.154124 0.448518 0.848683 O\n0.848683 0.154124 0.448518 O\n0.448518 0.848683 0.154124 O\n0.527580 0.159608 0.862388 O\n0.159608 0.862388 0.527580 O\n0.862388 0.527580 0.159608 O\n0.536937 0.872345 0.240834 O\n0.240834 0.536937 0.872345 O\n0.952357 0.553093 0.243114 O\n0.553093 0.243114 0.952357 O\n0.243114 0.952357 0.553093 O\n0.935084 0.272473 0.642817 O\n0.351518 0.953301 0.643905 O\n0.953301 0.643905 0.351518 O\n0.335544 0.672428 0.042555 O\n0.750952 0.353114 0.044825 O\n0.353114 0.044825 0.750952 O\n0.150551 0.750489 0.447729 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.858434853604885,
"density_atomic": 0.09395738247791131,
"volume": 532.1561614570801,
"volume_molar": 6.409438621191645,
"formula_full": "Ti5 Fe15 O30",
"formula_reduced": "Ti(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -421.51663513,
"energy_per_atom": -8.4303327026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.06663513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0003729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.185000Z",
"spacegroup": 146
},
{
"id": "mp-778672",
"created_at": "2022-09-04T14:44:21.447856Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n-7.746212 0.000000 0.000000\n-0.017983 -7.901126 0.000000\n3.798148 0.059360 8.994261\nLi V P H O\n2 4 8 4 32\ndirect\n0.348525 0.367346 0.223710 Li\n0.649765 0.635543 0.776521 Li\n0.985438 0.503221 0.247247 V\n0.506567 0.989398 0.256922 V\n0.006592 0.496833 0.749672 V\n0.496273 0.008979 0.748406 V\n0.772943 0.855146 0.070217 P\n0.263177 0.653570 0.067626 P\n0.732285 0.344517 0.432687 P\n0.774341 0.854493 0.577465 P\n0.231792 0.152727 0.428477 P\n0.260079 0.654711 0.567390 P\n0.730717 0.352555 0.928349 P\n0.233569 0.150658 0.930986 P\n0.490028 0.509760 0.010029 H\n0.486218 0.506360 0.508433 H\n0.010181 0.007699 0.489225 H\n0.012660 0.007108 0.990699 H\n0.950626 0.947939 0.096528 O\n0.866998 0.342390 0.098283 O\n0.826370 0.671971 0.144753 O\n0.652275 0.938669 0.148986 O\n0.441342 0.546100 0.096614 O\n0.361841 0.167498 0.100489 O\n0.324920 0.829492 0.143196 O\n0.157913 0.555209 0.149790 O\n0.848383 0.438947 0.352617 O\n0.678258 0.167797 0.354922 O\n0.635529 0.839037 0.405302 O\n0.553311 0.441006 0.405208 O\n0.349444 0.057245 0.351881 O\n0.182454 0.327448 0.348253 O\n0.947111 0.946689 0.589804 O\n0.864899 0.326888 0.595904 O\n0.132884 0.661662 0.399276 O\n0.050973 0.056947 0.402464 O\n0.808916 0.674924 0.644470 O\n0.652343 0.947879 0.649379 O\n0.443809 0.556197 0.592786 O\n0.360759 0.175401 0.593740 O\n0.314987 0.828898 0.636751 O\n0.150717 0.556196 0.644545 O\n0.843836 0.448371 0.850041 O\n0.684426 0.173338 0.867704 O\n0.642056 0.827262 0.904861 O\n0.562760 0.462795 0.908512 O\n0.347774 0.057141 0.853746 O\n0.184370 0.328220 0.865416 O\n0.137663 0.672914 0.903024 O\n0.054441 0.050657 0.905112 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.960558962030521,
"density_atomic": 0.09082933866717278,
"volume": 550.4829247212258,
"volume_molar": 6.630171317295411,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.38986653,
"energy_per_atom": -7.5077973306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.60586653,
"band_gap": 0.8681000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.096000Z",
"spacegroup": 1
},
{
"id": "mp-1202601",
"created_at": "2022-09-04T14:44:25.874412Z",
"structure_string": "Ni2 B12 O36\n1.0\n0.075452 7.958121 -2.569459\n8.458575 -0.535942 -2.833238\n0.167108 -0.026140 -10.317816\nNi B O\n2 12 36\ndirect\n0.837003 0.354504 0.322230 Ni\n0.162997 0.645496 0.677770 Ni\n0.896670 0.667668 0.357726 B\n0.103330 0.332332 0.642274 B\n0.639177 0.791555 0.261820 B\n0.360823 0.208445 0.738180 B\n0.897751 0.679304 0.103789 B\n0.102249 0.320696 0.896211 B\n0.163480 0.683895 0.162535 B\n0.836520 0.316105 0.837465 B\n0.707850 0.849714 0.456905 B\n0.292150 0.150286 0.543095 B\n0.708693 0.867654 0.997586 B\n0.291307 0.132346 0.002414 B\n0.820530 0.736919 0.232739 O\n0.179470 0.263081 0.767261 O\n0.333159 0.667068 0.118149 O\n0.666841 0.332932 0.881851 O\n0.079681 0.683436 0.299942 O\n0.920319 0.316564 0.700058 O\n0.831123 0.744676 0.463647 O\n0.168877 0.255324 0.536353 O\n0.677244 0.942746 0.545761 O\n0.322756 0.057254 0.454239 O\n0.608387 0.869826 0.369010 O\n0.391613 0.130174 0.630990 O\n0.614078 0.888434 0.125845 O\n0.385922 0.111566 0.874155 O\n0.689384 0.967103 0.869912 O\n0.310616 0.032897 0.130088 O\n0.830893 0.760218 0.988317 O\n0.169107 0.239782 0.011683 O\n0.081862 0.700276 0.060464 O\n0.918138 0.299724 0.939536 O\n0.863296 0.495901 0.420599 O\n0.136704 0.504099 0.579401 O\n0.519143 0.656846 0.313487 O\n0.480857 0.343154 0.686513 O\n0.874113 0.506952 0.144362 O\n0.125887 0.493048 0.855638 O\n0.745132 0.206938 0.229640 O\n0.254868 0.793062 0.770360 O\n0.822114 0.188367 0.482843 O\n0.177886 0.811633 0.517157 O\n0.045513 0.259632 0.309799 O\n0.954487 0.740368 0.690201 O\n0.578647 0.367758 0.320912 O\n0.421353 0.632242 0.679088 O\n0.596494 0.264911 0.250750 O\n0.403506 0.735089 0.749250 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ni",
"B",
"O"
],
"chemical_system": "B-Ni-O",
"density": 1.9764966464023044,
"density_atomic": 0.07230458942404347,
"volume": 691.5190363196155,
"volume_molar": 8.328849949872556,
"formula_full": "Ni2 B12 O36",
"formula_reduced": "Ni(BO3)6",
"formula_anonymous": "AB6C18",
"energy": -316.05594208,
"energy_per_atom": -6.321118841600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.97394208,
"band_gap": 0.1089,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.383000Z",
"spacegroup": 2
},
{
"id": "mp-721617",
"created_at": "2022-09-04T14:44:23.729005Z",
"structure_string": "K2 Mg2 P2 H24 O20\n1.0\n6.161270 0.000000 0.000000\n0.000000 6.954551 0.000000\n0.000000 0.000000 11.190839\nK Mg P H O\n2 2 2 24 20\ndirect\n0.633278 0.500000 0.493493 K\n0.366722 0.000000 0.993493 K\n0.614069 0.500000 0.146652 Mg\n0.385931 0.000000 0.646652 Mg\n0.005058 0.500000 0.771847 P\n0.994942 0.000000 0.271847 P\n0.275744 0.500000 0.972515 H\n0.724256 0.000000 0.472515 H\n0.831200 0.000000 0.603425 H\n0.168800 0.500000 0.103425 H\n0.002723 0.882630 0.768913 H\n0.002723 0.117370 0.768913 H\n0.997277 0.617370 0.268913 H\n0.997277 0.382630 0.268913 H\n0.788115 0.700605 0.955099 H\n0.788115 0.299395 0.955099 H\n0.211885 0.799395 0.455099 H\n0.211885 0.200605 0.455099 H\n0.178636 0.678064 0.575513 H\n0.178636 0.321936 0.575513 H\n0.821364 0.821936 0.075513 H\n0.821364 0.178064 0.075513 H\n0.637153 0.744702 0.778532 H\n0.637153 0.255298 0.778532 H\n0.362847 0.755298 0.278532 H\n0.362847 0.244702 0.278532 H\n0.387818 0.675661 0.788323 H\n0.387818 0.324339 0.788323 H\n0.612182 0.824339 0.288323 H\n0.612182 0.175661 0.288323 H\n0.024608 0.500000 0.633628 O\n0.975392 0.000000 0.133628 O\n0.237690 0.500000 0.829311 O\n0.762310 0.000000 0.329311 O\n0.883966 0.683449 0.815593 O\n0.883966 0.316551 0.815593 O\n0.116034 0.816551 0.315593 O\n0.116034 0.183449 0.315593 O\n0.691417 0.000000 0.561004 O\n0.308583 0.500000 0.061004 O\n0.066312 0.000000 0.729047 O\n0.933688 0.500000 0.229047 O\n0.722727 0.725617 0.035935 O\n0.722727 0.274383 0.035935 O\n0.277273 0.774383 0.535935 O\n0.277273 0.225617 0.535935 O\n0.483047 0.788765 0.766732 O\n0.483047 0.211235 0.766732 O\n0.516953 0.711235 0.266732 O\n0.516953 0.288765 0.266732 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P",
"density": 1.8455230266621805,
"density_atomic": 0.10427207581644256,
"volume": 479.51476565996927,
"volume_molar": 5.775410830605498,
"formula_full": "K2 Mg2 P2 H24 O20",
"formula_reduced": "KMgP(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -283.45164642000003,
"energy_per_atom": -5.669032928400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.71164642,
"band_gap": 4.7532,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.232000Z",
"spacegroup": 31
},
{
"id": "mp-1040451",
"created_at": "2022-09-04T14:44:23.492114Z",
"structure_string": "Li20 Si3 P3 S23 Cl1\n1.0\n8.783112 0.000000 0.000000\n0.000000 8.776288 0.000000\n0.000000 0.066439 12.751370\nLi Si P S Cl\n20 3 3 23 1\ndirect\n0.235685 0.766158 0.300566 Li\n0.770279 0.225410 0.291377 Li\n0.727360 0.734383 0.781961 Li\n0.270631 0.267507 0.788468 Li\n0.764315 0.766158 0.300566 Li\n0.229721 0.225410 0.291377 Li\n0.272640 0.734383 0.781961 Li\n0.729369 0.267507 0.788468 Li\n0.500000 0.001480 0.932496 Li\n0.500000 0.000760 0.452288 Li\n0.000000 0.504996 0.558354 Li\n0.000000 0.491894 0.039038 Li\n0.745381 0.747963 0.010084 Li\n0.248247 0.254053 0.020441 Li\n0.248823 0.730676 0.541960 Li\n0.750205 0.274015 0.541789 Li\n0.751177 0.730676 0.541960 Li\n0.249795 0.274015 0.541789 Li\n0.254619 0.747963 0.010084 Li\n0.751753 0.254053 0.020441 Li\n0.000000 0.499446 0.805315 Si\n0.000000 0.486193 0.317864 Si\n0.500000 0.001201 0.692696 Si\n0.500000 0.998481 0.186726 P\n0.000000 0.999670 0.499571 P\n0.500000 0.502003 0.006334 P\n0.805405 0.997531 0.408162 S\n0.194595 0.997531 0.408162 S\n0.500000 0.693853 0.910877 S\n0.500000 0.307238 0.915613 S\n0.307653 0.502543 0.096780 S\n0.692347 0.502543 0.096780 S\n0.000000 0.811064 0.594676 S\n0.000000 0.190935 0.590309 S\n0.696925 0.997547 0.097154 S\n0.303075 0.997547 0.097154 S\n0.500000 0.797806 0.598117 S\n0.500000 0.202304 0.595034 S\n0.204227 0.504681 0.403490 S\n0.795773 0.504681 0.403490 S\n0.000000 0.698563 0.904228 S\n0.000000 0.296873 0.902343 S\n0.302208 0.001042 0.789252 S\n0.697792 0.001042 0.789252 S\n0.500000 0.191367 0.276154 S\n0.500000 0.806353 0.278810 S\n0.803132 0.499784 0.705089 S\n0.196868 0.499784 0.705089 S\n0.000000 0.311400 0.207186 S\n0.000000 0.699529 0.217245 Cl\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Si",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-Li-P-S-Si",
"density": 1.8396670132677393,
"density_atomic": 0.05086907838612863,
"volume": 982.9153895902779,
"volume_molar": 11.838509662565784,
"formula_full": "Li20 Si3 P3 S23 Cl1",
"formula_reduced": "Li20Si3P3S23Cl",
"formula_anonymous": "AB3C3D20E23",
"energy": -231.442072,
"energy_per_atom": -4.6288414399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.259072,
"band_gap": 2.3936,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.576000Z",
"spacegroup": 6
}
]
}