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=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12166",
"results": [
{
"id": "mp-696152",
"created_at": "2022-09-04T14:46:51.967589Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n4.964232 0.000000 0.000000\n-0.295799 5.745268 0.000000\n-0.267272 -2.056550 6.394788\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.389042 0.981473 0.750941 H\n0.610958 0.018527 0.249059 H\n0.773043 0.333502 0.872139 H\n0.226957 0.666498 0.127861 H\n0.589815 0.702916 0.945675 H\n0.410185 0.297084 0.054325 H\n0.154830 0.451005 0.650399 H\n0.845170 0.548995 0.349601 H\n0.423546 0.294689 0.624160 H\n0.576454 0.705311 0.375840 H\n0.265152 0.334038 0.413020 H\n0.734848 0.665962 0.586980 H\n0.761442 0.697747 0.445424 N\n0.238558 0.302253 0.554576 N\n0.207839 0.893897 0.718542 O\n0.792161 0.106103 0.281458 O\n0.282454 0.840038 0.148337 O\n0.717546 0.159962 0.851663 O\n0.765818 0.671083 0.886278 O\n0.234182 0.328917 0.113722 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Cu",
"Sn",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Sn",
"density": 2.898548380078659,
"density_atomic": 0.1206241226822669,
"volume": 182.38474619168565,
"volume_molar": 4.992484609287295,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
"formula_anonymous": "ABC2D6E12",
"energy": -118.10780255,
"energy_per_atom": -5.368536479545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.26380255,
"band_gap": 0.6204000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.002879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.573000Z",
"spacegroup": 2
},
{
"id": "mp-1173945",
"created_at": "2022-09-04T14:46:52.669863Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.830641 -0.000084 0.566511\n0.486064 9.559562 -2.428909\n0.122698 0.128258 6.741889\nLi Mn O\n6 4 10\ndirect\n0.100143 0.700027 0.800050 Li\n0.599840 0.199976 0.799966 Li\n0.293804 0.102187 0.412114 Li\n0.905929 0.297833 0.187778 Li\n0.693544 0.909221 0.612525 Li\n0.506114 0.490775 0.987454 Li\n0.190403 0.392441 0.618935 Mn\n0.798999 0.596879 0.402705 Mn\n0.009352 0.007605 0.981140 Mn\n0.401476 0.803070 0.197317 Mn\n0.454703 0.134803 0.090377 O\n0.745070 0.265201 0.509572 O\n0.061143 0.354471 0.877338 O\n0.138555 0.045502 0.722593 O\n0.862880 0.942660 0.274480 O\n0.337446 0.457350 0.325553 O\n0.252116 0.731903 0.496855 O\n0.948600 0.668100 0.103240 O\n0.651214 0.529662 0.697478 O\n0.548668 0.870333 0.902530 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8302703102999427,
"density_atomic": 0.10947724262679197,
"volume": 182.68636951498698,
"volume_molar": 5.500815160763123,
"formula_full": "Li6 Mn4 O10",
"formula_reduced": "Li3Mn2O5",
"formula_anonymous": "A2B3C5",
"energy": -139.95544063,
"energy_per_atom": -6.9977720315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.41344063,
"band_gap": 1.1778,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.523000Z",
"spacegroup": 12
},
{
"id": "mp-1209586",
"created_at": "2022-09-04T14:46:38.640824Z",
"structure_string": "Rb8 Fe8 P12 O48\n1.0\n10.099732 0.000000 0.000000\n0.000000 10.099732 0.000000\n0.000000 0.000000 10.099732\nRb Fe P O\n8 8 12 48\ndirect\n0.040998 0.040998 0.040998 Rb\n0.459002 0.959002 0.540998 Rb\n0.959002 0.540998 0.459002 Rb\n0.540998 0.459002 0.959002 Rb\n0.816586 0.816586 0.816586 Rb\n0.683414 0.183414 0.316586 Rb\n0.183414 0.316586 0.683414 Rb\n0.316586 0.683414 0.183414 Rb\n0.604849 0.604849 0.604849 Fe\n0.895151 0.395151 0.104849 Fe\n0.395151 0.104849 0.895151 Fe\n0.104849 0.895151 0.395151 Fe\n0.338381 0.338381 0.338381 Fe\n0.161619 0.661619 0.838381 Fe\n0.661619 0.838381 0.161619 Fe\n0.838381 0.161619 0.661619 Fe\n0.025294 0.208864 0.375337 P\n0.474706 0.791136 0.875337 P\n0.974706 0.708864 0.124663 P\n0.375337 0.025294 0.208864 P\n0.525294 0.291136 0.624663 P\n0.875337 0.474706 0.791136 P\n0.124663 0.974706 0.708864 P\n0.624663 0.525294 0.291136 P\n0.208864 0.375337 0.025294 P\n0.708864 0.124663 0.974706 P\n0.291136 0.624663 0.525294 P\n0.791136 0.875337 0.474706 P\n0.017062 0.062218 0.330119 O\n0.482938 0.937782 0.830119 O\n0.982938 0.562218 0.169881 O\n0.330119 0.017062 0.062218 O\n0.517062 0.437782 0.669881 O\n0.830119 0.482938 0.937782 O\n0.169881 0.982938 0.562218 O\n0.669881 0.517062 0.437782 O\n0.062218 0.330119 0.017062 O\n0.562218 0.169881 0.982938 O\n0.437782 0.669881 0.517062 O\n0.937782 0.830119 0.482938 O\n0.170606 0.249543 0.398646 O\n0.329394 0.750457 0.898646 O\n0.829394 0.749543 0.101354 O\n0.398646 0.170606 0.249543 O\n0.670606 0.250457 0.601354 O\n0.898646 0.329394 0.750457 O\n0.101354 0.829394 0.749543 O\n0.601354 0.670606 0.250457 O\n0.249543 0.398646 0.170606 O\n0.749543 0.101354 0.829394 O\n0.250457 0.601354 0.670606 O\n0.750457 0.898646 0.329394 O\n0.042904 0.797620 0.229202 O\n0.457096 0.202380 0.729202 O\n0.957096 0.297620 0.270798 O\n0.229202 0.042904 0.797620 O\n0.542904 0.702380 0.770798 O\n0.729202 0.457096 0.202380 O\n0.270798 0.957096 0.297620 O\n0.770798 0.542904 0.702380 O\n0.797620 0.229202 0.042904 O\n0.297620 0.270798 0.957096 O\n0.702380 0.770798 0.542904 O\n0.202380 0.729202 0.457096 O\n0.270799 0.493163 0.448095 O\n0.229201 0.506837 0.948095 O\n0.729201 0.993163 0.051905 O\n0.448095 0.270799 0.493163 O\n0.770799 0.006837 0.551905 O\n0.948095 0.229201 0.506837 O\n0.051905 0.729201 0.993163 O\n0.551905 0.770799 0.006837 O\n0.493163 0.448095 0.270799 O\n0.993163 0.051905 0.729201 O\n0.006837 0.551905 0.770799 O\n0.506837 0.948095 0.229201 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Rb",
"density": 3.6591126086051777,
"density_atomic": 0.07377072352843331,
"volume": 1030.2189861362478,
"volume_molar": 8.16332072123286,
"formula_full": "Rb8 Fe8 P12 O48",
"formula_reduced": "Rb2Fe2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -548.6523,
"energy_per_atom": -7.219109210526315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.6283,
"band_gap": 0.3904000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9987637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.801000Z",
"spacegroup": 198
},
{
"id": "mp-849787",
"created_at": "2022-09-04T14:46:51.976110Z",
"structure_string": "K8 Mn4 P16 H32 O64\n1.0\n9.881161 0.000000 0.000000\n0.000000 11.318257 0.000000\n0.000000 0.000000 13.480641\nK Mn P H O\n8 4 16 32 64\ndirect\n0.055773 0.750000 0.602133 K\n0.247176 0.750000 0.132296 K\n0.252824 0.250000 0.632296 K\n0.444227 0.250000 0.102133 K\n0.555773 0.750000 0.897867 K\n0.747176 0.750000 0.367704 K\n0.752824 0.250000 0.867704 K\n0.944227 0.250000 0.397867 K\n0.166076 0.750000 0.861760 Mn\n0.333924 0.250000 0.361760 Mn\n0.666076 0.750000 0.638240 Mn\n0.833924 0.250000 0.138240 Mn\n0.058130 0.018630 0.776919 P\n0.058130 0.481370 0.776919 P\n0.247537 0.517592 0.443052 P\n0.247537 0.982408 0.443052 P\n0.252463 0.017592 0.943052 P\n0.252463 0.482408 0.943052 P\n0.441870 0.518630 0.276919 P\n0.441870 0.981370 0.276919 P\n0.558130 0.018630 0.723081 P\n0.558130 0.481370 0.723081 P\n0.747537 0.517592 0.056948 P\n0.747537 0.982408 0.056948 P\n0.752463 0.017592 0.556948 P\n0.752463 0.482408 0.556948 P\n0.941870 0.981370 0.223081 P\n0.941870 0.518630 0.223081 P\n0.041618 0.179783 0.013623 H\n0.041618 0.320217 0.013623 H\n0.041131 0.582290 0.398424 H\n0.041131 0.917710 0.398424 H\n0.100412 0.519909 0.106227 H\n0.100412 0.980091 0.106227 H\n0.134487 0.317770 0.217323 H\n0.134487 0.182230 0.217323 H\n0.365513 0.682230 0.717323 H\n0.365513 0.817770 0.717323 H\n0.399588 0.019909 0.606227 H\n0.399588 0.480091 0.606227 H\n0.458869 0.082290 0.898424 H\n0.458869 0.417710 0.898424 H\n0.458382 0.679783 0.513623 H\n0.458382 0.820217 0.513623 H\n0.541618 0.179783 0.486377 H\n0.541618 0.320217 0.486377 H\n0.541130 0.582290 0.101576 H\n0.541130 0.917710 0.101576 H\n0.600412 0.519909 0.393773 H\n0.600412 0.980091 0.393773 H\n0.634487 0.182230 0.282677 H\n0.634487 0.317770 0.282677 H\n0.865513 0.682230 0.782677 H\n0.865513 0.817770 0.782677 H\n0.899588 0.019909 0.893773 H\n0.899588 0.480091 0.893773 H\n0.958870 0.082290 0.601576 H\n0.958870 0.417710 0.601576 H\n0.958382 0.679783 0.986377 H\n0.958382 0.820217 0.986377 H\n0.018759 0.750000 0.984307 O\n0.050159 0.616015 0.779920 O\n0.050159 0.883985 0.779920 O\n0.065894 0.571690 0.164676 O\n0.065894 0.928310 0.164676 O\n0.069918 0.075835 0.676249 O\n0.069918 0.424165 0.676249 O\n0.115635 0.593954 0.452511 O\n0.115635 0.906046 0.452511 O\n0.153636 0.055689 0.023193 O\n0.153636 0.444311 0.023193 O\n0.196333 0.250000 0.225404 O\n0.192775 0.061554 0.836111 O\n0.192775 0.438446 0.836111 O\n0.217024 0.113858 0.436225 O\n0.217024 0.386142 0.436225 O\n0.282976 0.613858 0.936225 O\n0.282976 0.886142 0.936225 O\n0.307225 0.561554 0.336111 O\n0.307225 0.938446 0.336111 O\n0.303667 0.750000 0.725404 O\n0.346364 0.555689 0.523193 O\n0.346364 0.944311 0.523193 O\n0.384365 0.093954 0.952511 O\n0.384365 0.406046 0.952511 O\n0.430082 0.575835 0.176249 O\n0.430082 0.924165 0.176249 O\n0.434106 0.428310 0.664676 O\n0.434106 0.071690 0.664676 O\n0.449841 0.116015 0.279920 O\n0.449841 0.383985 0.279920 O\n0.481241 0.250000 0.484307 O\n0.518759 0.750000 0.515693 O\n0.550159 0.616015 0.720080 O\n0.550159 0.883985 0.720080 O\n0.565894 0.571690 0.335324 O\n0.565894 0.928310 0.335324 O\n0.569918 0.075835 0.823751 O\n0.569918 0.424165 0.823751 O\n0.615635 0.593954 0.047489 O\n0.615635 0.906046 0.047489 O\n0.653636 0.055689 0.476807 O\n0.653636 0.444311 0.476807 O\n0.696333 0.250000 0.274596 O\n0.692775 0.061554 0.663889 O\n0.692775 0.438446 0.663889 O\n0.717024 0.113858 0.063775 O\n0.717024 0.386142 0.063775 O\n0.782976 0.613858 0.563775 O\n0.782976 0.886142 0.563775 O\n0.807225 0.561554 0.163889 O\n0.807225 0.938446 0.163889 O\n0.803667 0.750000 0.774596 O\n0.846364 0.555689 0.976807 O\n0.846364 0.944311 0.976807 O\n0.884365 0.093954 0.547489 O\n0.884365 0.406046 0.547489 O\n0.930082 0.575835 0.323751 O\n0.930082 0.924165 0.323751 O\n0.934106 0.071690 0.835324 O\n0.934106 0.428310 0.835324 O\n0.949841 0.116015 0.220080 O\n0.949841 0.383985 0.220080 O\n0.981241 0.250000 0.015693 O\n",
"nsites": 124,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.2957174459065377,
"density_atomic": 0.08224767219568087,
"volume": 1507.6414528180617,
"volume_molar": 7.321958906839732,
"formula_full": "K8 Mn4 P16 H32 O64",
"formula_reduced": "K2MnP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -822.76090808,
"energy_per_atom": -6.635168613548387,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -772.12090808,
"band_gap": 5.439500000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.2893107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.802000Z",
"spacegroup": 62
},
{
"id": "mp-769418",
"created_at": "2022-09-04T14:46:38.963072Z",
"structure_string": "Ti12 Fe16 O42\n1.0\n7.600956 0.000000 0.000000\n3.556884 8.207572 0.000000\n1.185376 1.164987 12.257523\nTi Fe O\n12 16 42\ndirect\n0.094013 0.506006 0.235054 Ti\n0.473917 0.343319 0.480962 Ti\n0.180111 0.910882 0.629861 Ti\n0.677638 0.365657 0.945783 Ti\n0.819889 0.089118 0.370139 Ti\n0.905987 0.493994 0.764946 Ti\n0.380070 0.943678 0.092898 Ti\n0.619930 0.056322 0.907102 Ti\n0.240280 0.223738 0.659872 Ti\n0.526083 0.656681 0.519038 Ti\n0.759720 0.776262 0.340128 Ti\n0.322362 0.634343 0.054217 Ti\n0.602946 0.508186 0.232383 Fe\n0.971642 0.345516 0.485547 Fe\n0.045159 0.205067 0.195813 Fe\n0.692225 0.915438 0.622376 Fe\n0.541855 0.208224 0.197817 Fe\n0.170449 0.372460 0.947000 Fe\n0.397054 0.491814 0.767617 Fe\n0.307775 0.084562 0.377624 Fe\n0.117579 0.052399 0.911993 Fe\n0.028358 0.654484 0.514453 Fe\n0.258286 0.769567 0.339918 Fe\n0.741714 0.230433 0.660082 Fe\n0.882421 0.947601 0.088007 Fe\n0.458145 0.791776 0.802183 Fe\n0.829551 0.627540 0.053000 Fe\n0.954841 0.794933 0.804187 Fe\n0.529205 0.466134 0.605558 O\n0.470795 0.533866 0.394442 O\n0.212077 0.408143 0.529594 O\n0.499738 0.167905 0.618686 O\n0.352378 0.460950 0.182916 O\n0.638540 0.523054 0.046946 O\n0.774632 0.231010 0.477706 O\n0.097503 0.329971 0.326041 O\n0.050290 0.411127 0.095788 O\n0.193094 0.105385 0.544591 O\n0.499719 0.195568 0.378218 O\n0.361460 0.476946 0.953054 O\n0.647622 0.539050 0.817084 O\n0.766321 0.266458 0.248557 O\n0.943431 0.290056 0.909315 O\n0.083075 0.012821 0.338942 O\n0.500281 0.804432 0.621782 O\n0.360669 0.083285 0.190995 O\n0.200830 0.373336 0.773845 O\n0.806906 0.894615 0.455409 O\n0.668960 0.180737 0.040871 O\n0.774041 0.956808 0.241954 O\n0.614873 0.251309 0.826400 O\n0.938242 0.341561 0.664815 O\n0.225368 0.768990 0.522294 O\n0.087888 0.033864 0.081307 O\n0.500262 0.832095 0.381314 O\n0.344687 0.127335 0.957466 O\n0.655313 0.872665 0.042534 O\n0.787923 0.591857 0.470406 O\n0.061758 0.658439 0.335185 O\n0.912112 0.966136 0.918693 O\n0.225959 0.043192 0.758046 O\n0.385127 0.748691 0.173600 O\n0.331040 0.819263 0.959129 O\n0.639331 0.916715 0.809005 O\n0.799170 0.626664 0.226155 O\n0.916925 0.987179 0.661058 O\n0.056569 0.709944 0.090685 O\n0.233679 0.733542 0.751443 O\n0.949710 0.588873 0.904212 O\n0.902497 0.670029 0.673959 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.646829054071056,
"density_atomic": 0.09154031518995628,
"volume": 764.6903973920371,
"volume_molar": 6.578676015593121,
"formula_full": "Ti12 Fe16 O42",
"formula_reduced": "Ti6Fe8O21",
"formula_anonymous": "A6B8C21",
"energy": -616.8579411100001,
"energy_per_atom": -8.812256301571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.90794111,
"band_gap": 1.1071999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0004946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.351000Z",
"spacegroup": 2
},
{
"id": "mp-1223320",
"created_at": "2022-09-04T14:46:52.677124Z",
"structure_string": "K1 O2\n1.0\n3.871088 0.000000 0.000000\n0.000000 3.871088 0.000000\n0.000000 0.000000 5.433431\nK O\n1 2\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"K",
"O"
],
"chemical_system": "K-O",
"density": 1.4499757519752245,
"density_atomic": 0.036845207807347534,
"volume": 81.42171475015405,
"volume_molar": 16.344434238199863,
"formula_full": "K1 O2",
"formula_reduced": "KO2",
"formula_anonymous": "AB2",
"energy": -10.99932459,
"energy_per_atom": -3.66644153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.62532459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0006034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.423000Z",
"spacegroup": 123
},
{
"id": "mp-1202145",
"created_at": "2022-09-04T14:46:33.240940Z",
"structure_string": "Re4 C8 N4 Cl16\n1.0\n6.777913 0.000000 0.000000\n2.962305 9.858082 0.000000\n2.397483 0.064886 13.641180\nRe C N Cl\n4 8 4 16\ndirect\n0.859162 0.977062 0.974514 Re\n0.140838 0.022938 0.025486 Re\n0.681363 0.461108 0.488176 Re\n0.318637 0.538892 0.511824 Re\n0.690437 0.585896 0.816496 C\n0.309563 0.414104 0.183504 C\n0.342976 0.549217 0.881725 C\n0.657024 0.450783 0.118275 C\n0.261675 0.123986 0.683780 C\n0.738325 0.876014 0.316220 C\n0.651742 0.033489 0.654771 C\n0.348258 0.966511 0.345229 C\n0.512157 0.571166 0.844022 N\n0.487843 0.428834 0.155978 N\n0.457699 0.084886 0.672742 N\n0.542301 0.915114 0.327258 N\n0.735187 0.352727 0.633586 Cl\n0.264813 0.647273 0.366414 Cl\n0.760976 0.640667 0.547580 Cl\n0.239024 0.359333 0.452420 Cl\n0.857038 0.777485 0.053423 Cl\n0.142962 0.222515 0.946577 Cl\n0.770467 0.540749 0.333621 Cl\n0.229533 0.459251 0.666379 Cl\n0.014718 0.859111 0.834518 Cl\n0.985282 0.140889 0.165482 Cl\n0.746363 0.252872 0.420061 Cl\n0.253637 0.747128 0.579939 Cl\n0.588068 0.080831 0.096313 Cl\n0.411932 0.919169 0.903687 Cl\n0.747340 0.164359 0.880211 Cl\n0.252660 0.835641 0.119789 Cl\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Re",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Re",
"density": 2.667507832803041,
"density_atomic": 0.03510828557984778,
"volume": 911.4657543508208,
"volume_molar": 17.153047095688205,
"formula_full": "Re4 C8 N4 Cl16",
"formula_reduced": "ReC2NCl4",
"formula_anonymous": "ABC2D4",
"energy": -182.66328843,
"energy_per_atom": -5.7082277634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.39528843,
"band_gap": 0.0023999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0008936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.638000Z",
"spacegroup": 2
},
{
"id": "mp-698313",
"created_at": "2022-09-04T14:46:33.510084Z",
"structure_string": "Rb4 Cu2 H8 C8 O20\n1.0\n6.980050 -0.018278 -0.983246\n-1.616860 8.428892 -2.734546\n0.010404 -0.021861 9.058644\nRb Cu H C O\n4 2 8 8 20\ndirect\n0.628726 0.880796 0.832440 Rb\n0.371274 0.119204 0.167560 Rb\n0.743919 0.449786 0.871691 Rb\n0.256081 0.550214 0.128309 Rb\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.502677 0.172108 0.561981 H\n0.497323 0.827892 0.438019 H\n0.705548 0.230996 0.514668 H\n0.294452 0.769004 0.485332 H\n0.137653 0.817847 0.917503 H\n0.862347 0.182153 0.082497 H\n0.152062 0.812048 0.744651 H\n0.847938 0.187952 0.255349 H\n0.943550 0.848985 0.181597 C\n0.056450 0.151015 0.818403 C\n0.737047 0.843392 0.224001 C\n0.262953 0.156608 0.775999 C\n0.778358 0.534969 0.324607 C\n0.221642 0.465031 0.675393 C\n0.871456 0.633929 0.500377 C\n0.128544 0.366071 0.499623 C\n0.087548 0.923930 0.296805 O\n0.912452 0.076070 0.703195 O\n0.960891 0.781408 0.041941 O\n0.039109 0.218592 0.958059 O\n0.734979 0.909008 0.372746 O\n0.265021 0.090992 0.627254 O\n0.588406 0.777758 0.119725 O\n0.411594 0.222242 0.880275 O\n0.598895 0.463602 0.301475 O\n0.401105 0.536398 0.698525 O\n0.874742 0.530996 0.218457 O\n0.125258 0.469004 0.781543 O\n0.766246 0.621307 0.602980 O\n0.233754 0.378693 0.397020 O\n0.037966 0.720416 0.534607 O\n0.962034 0.279584 0.465393 O\n0.569827 0.244637 0.515397 O\n0.430173 0.755363 0.484603 O\n0.216346 0.866773 0.856551 O\n0.783654 0.133227 0.143449 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-O-Rb",
"density": 2.7859494955247777,
"density_atomic": 0.07889930671619987,
"volume": 532.3240690957355,
"volume_molar": 7.632691604834488,
"formula_full": "Rb4 Cu2 H8 C8 O20",
"formula_reduced": "Rb2CuH4(C2O5)2",
"formula_anonymous": "AB2C4D4E10",
"energy": -277.15312224,
"energy_per_atom": -6.598883862857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.41312224,
"band_gap": 0.5337000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.564000Z",
"spacegroup": 2
},
{
"id": "mp-1219936",
"created_at": "2022-09-04T14:46:51.984605Z",
"structure_string": "Pd7 O8\n1.0\n5.756102 0.000000 0.000000\n0.000000 5.756102 0.000000\n0.000000 0.000000 5.756102\nPd O\n7 8\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.755818 Pd\n0.500000 0.244182 0.000000 Pd\n0.755818 0.000000 0.500000 Pd\n0.000000 0.500000 0.244182 Pd\n0.500000 0.755818 0.000000 Pd\n0.244182 0.000000 0.500000 Pd\n0.735337 0.264663 0.735337 O\n0.264663 0.735337 0.264663 O\n0.735337 0.735337 0.264663 O\n0.264663 0.264663 0.735337 O\n0.264663 0.735337 0.735337 O\n0.735337 0.264663 0.264663 O\n0.264663 0.264663 0.264663 O\n0.735337 0.735337 0.735337 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Pd",
"O"
],
"chemical_system": "O-Pd",
"density": 7.600561197375426,
"density_atomic": 0.07865128374031656,
"volume": 190.71525964567334,
"volume_molar": 7.656760924441285,
"formula_full": "Pd7 O8",
"formula_reduced": "Pd7O8",
"formula_anonymous": "A7B8",
"energy": -86.65916711,
"energy_per_atom": -5.777277807333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.16316711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8185943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.915000Z",
"spacegroup": 200
},
{
"id": "mp-1519406",
"created_at": "2022-09-04T14:46:51.990427Z",
"structure_string": "Sr4 Pr4 Eu4 Nb4 O24\n1.0\n8.543427 0.000000 0.000000\n0.000000 8.553094 0.000000\n0.000000 0.000000 8.555928\nSr Pr Eu Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.500000 -0.000000 0.500000 Eu\n-0.000000 0.500000 -0.000000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.978674 0.200756 0.288738 O\n0.021326 0.799244 0.288738 O\n0.021326 0.200756 0.711262 O\n0.978674 0.799244 0.711262 O\n0.288421 0.978906 0.200776 O\n0.288421 0.021094 0.799224 O\n0.711579 0.021094 0.200776 O\n0.711579 0.978906 0.799224 O\n0.198925 0.290232 0.978774 O\n0.801075 0.290232 0.021226 O\n0.198925 0.709768 0.021226 O\n0.801075 0.709768 0.978774 O\n0.521326 0.299244 0.211262 O\n0.478674 0.700756 0.211262 O\n0.478674 0.299244 0.788738 O\n0.521326 0.700756 0.788738 O\n0.211579 0.521094 0.299224 O\n0.211579 0.478906 0.700776 O\n0.788421 0.478906 0.299224 O\n0.788421 0.521094 0.700776 O\n0.301075 0.209768 0.521226 O\n0.698925 0.209768 0.478774 O\n0.301075 0.790232 0.478774 O\n0.698925 0.790232 0.521226 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O-Pr-Sr",
"density": 6.0492261938716405,
"density_atomic": 0.0639790094911242,
"volume": 625.2050526907453,
"volume_molar": 9.412682077917212,
"formula_full": "Sr4 Pr4 Eu4 Nb4 O24",
"formula_reduced": "SrPrEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -358.70622557,
"energy_per_atom": -8.967655639250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.21822557,
"band_gap": 0.1548999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0397268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.073000Z",
"spacegroup": 48
},
{
"id": "mp-1276259",
"created_at": "2022-09-04T14:46:33.336524Z",
"structure_string": "Na1 Co3 O6\n1.0\n4.317189 2.518383 -0.007938\n-4.295306 2.480945 0.016471\n-1.446008 0.835824 5.706616\nNa Co O\n1 3 6\ndirect\n0.331819 0.166071 0.499960 Na\n0.671227 0.335587 0.000114 Co\n0.332245 0.666145 0.999965 Co\n0.001093 0.000507 0.999956 Co\n0.313569 0.927130 0.173188 O\n0.021395 0.277087 0.174324 O\n0.663118 0.614582 0.169950 O\n0.663411 0.048644 0.830124 O\n0.313923 0.386518 0.826872 O\n0.021535 0.744396 0.825547 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.001912812023939,
"density_atomic": 0.08147817101688463,
"volume": 122.73225914616702,
"volume_molar": 7.391109403710152,
"formula_full": "Na1 Co3 O6",
"formula_reduced": "Na(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -65.71658255999999,
"energy_per_atom": -6.571658255999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.680582560000005,
"band_gap": 1.3145,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.594000Z",
"spacegroup": 5
},
{
"id": "mp-1274949",
"created_at": "2022-09-04T14:46:51.994485Z",
"structure_string": "Li4 Fe6 Te2 O16\n1.0\n-0.000811 -3.508389 4.967905\n6.134479 0.080918 0.056100\n0.137791 7.094998 5.023876\nLi Fe Te O\n4 6 2 16\ndirect\n0.999550 0.276751 0.141813 Li\n0.499875 0.776151 0.641673 Li\n0.000108 0.723827 0.858384 Li\n0.500403 0.223230 0.358216 Li\n0.750002 0.250006 0.750004 Fe\n0.750103 0.750060 0.249926 Fe\n0.250026 0.249983 0.749929 Fe\n0.002778 0.501048 0.500388 Fe\n0.497150 0.999141 0.999544 Fe\n0.249940 0.750013 0.250012 Fe\n0.994527 0.000775 0.499665 Te\n0.505463 0.499153 0.000287 Te\n0.990230 0.537271 0.273634 O\n0.508571 0.035693 0.774211 O\n0.991555 0.464293 0.725812 O\n0.509807 0.962760 0.226381 O\n0.215486 0.767257 0.502814 O\n0.729796 0.264243 0.993027 O\n0.770371 0.765185 0.493627 O\n0.284280 0.266418 0.003615 O\n0.987873 0.995031 0.274630 O\n0.512334 0.493612 0.774709 O\n0.987687 0.006380 0.725322 O\n0.512137 0.504966 0.225391 O\n0.215667 0.233525 0.496388 O\n0.729590 0.734778 0.006378 O\n0.770199 0.235749 0.507005 O\n0.284494 0.732703 0.997214 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-Li-O-Te",
"density": 4.475809823741642,
"density_atomic": 0.08634893830430532,
"volume": 324.265712466831,
"volume_molar": 6.974192014703369,
"formula_full": "Li4 Fe6 Te2 O16",
"formula_reduced": "Li2Fe3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -194.5423142,
"energy_per_atom": -6.9479397928571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.0143142,
"band_gap": 1.3885999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.987000Z",
"spacegroup": 13
}
]
}