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_gap_direct&page=121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=119",
"results": [
{
"id": "mp-15900",
"created_at": "2022-09-04T14:47:16.127009Z",
"structure_string": "Sr3 Sc2 Cu2 S2 O5\n1.0\n-2.048151 2.048151 13.079181\n2.048151 -2.048151 13.079181\n2.048151 2.048151 -13.079181\nSr Sc Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.644881 0.644881 0.000000 Sr\n0.355119 0.355119 0.000000 Sr\n0.923709 0.923709 0.000000 Sc\n0.076291 0.076291 0.000000 Sc\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.800819 0.800819 0.000000 S\n0.199181 0.199181 0.000000 S\n0.000000 0.000000 0.000000 O\n0.913281 0.413281 0.500000 O\n0.413281 0.913281 0.500000 O\n0.586719 0.086719 0.500000 O\n0.086719 0.586719 0.500000 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"Sc",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-O-S-Sc-Sr",
"density": 4.72131324766085,
"density_atomic": 0.06379160816475217,
"volume": 219.4646036174967,
"volume_molar": 9.44033382015836,
"formula_full": "Sr3 Sc2 Cu2 S2 O5",
"formula_reduced": "Sr3Sc2Cu2S2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy": -97.0691848,
"energy_per_atom": -6.9335132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.6281848,
"band_gap": 1.6032000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.724000Z",
"spacegroup": 139
},
{
"id": "mp-1181345",
"created_at": "2022-09-04T14:47:16.775577Z",
"structure_string": "Nd2 Te1 Mo6 O42\n1.0\n8.094440 -0.373679 -3.233861\n-3.701401 10.159310 -1.854707\n-0.236206 0.204782 11.112655\nNd Te Mo O\n2 1 6 42\ndirect\n0.052137 0.263243 0.754316 Nd\n0.947863 0.736757 0.245684 Nd\n0.500000 0.500000 0.500000 Te\n0.586513 0.221181 0.459035 Mo\n0.413487 0.778819 0.540965 Mo\n0.639502 0.417735 0.270409 Mo\n0.360498 0.582265 0.729591 Mo\n0.521100 0.680045 0.295226 Mo\n0.478900 0.319955 0.704774 Mo\n0.650839 0.426260 0.624767 O\n0.349161 0.573740 0.375233 O\n0.444058 0.338741 0.353619 O\n0.555942 0.661259 0.646381 O\n0.751285 0.342118 0.406780 O\n0.248715 0.657882 0.593220 O\n0.427424 0.186290 0.538618 O\n0.572576 0.813710 0.461382 O\n0.777319 0.195422 0.585744 O\n0.222681 0.804578 0.414256 O\n0.480453 0.081743 0.321586 O\n0.519547 0.918257 0.678414 O\n0.681563 0.587862 0.450095 O\n0.318437 0.412138 0.549905 O\n0.472865 0.506051 0.188462 O\n0.527135 0.493949 0.811538 O\n0.544879 0.285801 0.125944 O\n0.455121 0.714199 0.874056 O\n0.833201 0.534689 0.265937 O\n0.166799 0.465311 0.734063 O\n0.729930 0.768696 0.288100 O\n0.270070 0.231304 0.711900 O\n0.353562 0.712852 0.175865 O\n0.646438 0.287148 0.824135 O\n0.955148 0.938580 0.610732 O\n0.044852 0.061420 0.389268 O\n0.206854 0.095199 0.903773 O\n0.793146 0.904801 0.096227 O\n0.085609 0.462920 0.950244 O\n0.914391 0.537080 0.049756 O\n0.981260 0.142391 0.414762 O\n0.018740 0.857609 0.585238 O\n0.995216 0.524773 0.894593 O\n0.004784 0.475227 0.105407 O\n0.946342 0.198010 0.930269 O\n0.053658 0.801990 0.069731 O\n0.111229 0.167091 0.125854 O\n0.888771 0.832909 0.874146 O\n0.702497 0.967955 0.109509 O\n0.297503 0.032045 0.890491 O\n0.964704 0.175305 0.048046 O\n0.035296 0.824695 0.951954 O\n",
"nsites": 51,
"nelements": 4,
"elements": [
"Nd",
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O-Te",
"density": 3.0830642991886537,
"density_atomic": 0.05691529059234245,
"volume": 896.0685163726755,
"volume_molar": 10.580883796471795,
"formula_full": "Nd2 Te1 Mo6 O42",
"formula_reduced": "Nd2Te(MoO7)6",
"formula_anonymous": "AB2C6D42",
"energy": -334.49053655,
"energy_per_atom": -6.558637971568627,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.27853655,
"band_gap": 0.1159999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0019538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.244000Z",
"spacegroup": 2
},
{
"id": "mp-627077",
"created_at": "2022-09-04T14:47:16.496602Z",
"structure_string": "Ba8 H16 O16\n1.0\n7.191806 0.000000 0.000000\n-0.344523 7.916232 0.000000\n-0.987464 -0.185067 9.249084\nBa H O\n8 16 16\ndirect\n0.240502 0.863052 0.906563 Ba\n0.720975 0.632973 0.398414 Ba\n0.773592 0.102121 0.098285 Ba\n0.255101 0.373283 0.621650 Ba\n0.307485 0.978992 0.334722 Ba\n0.795188 0.545364 0.832310 Ba\n0.728221 0.041851 0.680665 Ba\n0.184373 0.469334 0.184460 Ba\n0.194091 0.969764 0.621861 H\n0.665915 0.491863 0.115496 H\n0.821750 0.033387 0.387495 H\n0.130210 0.397078 0.892275 H\n0.427868 0.227890 0.166146 H\n0.703027 0.354509 0.561883 H\n0.570202 0.786873 0.817146 H\n0.071259 0.725917 0.334507 H\n0.149857 0.178850 0.968366 H\n0.575830 0.261254 0.381981 H\n0.916854 0.743826 0.122219 H\n0.408363 0.730515 0.600492 H\n0.948151 0.259188 0.404303 H\n0.480244 0.255873 0.895653 H\n0.037665 0.753006 0.591448 H\n0.534361 0.737336 0.095312 H\n0.317833 0.028844 0.625714 O\n0.799920 0.472332 0.129161 O\n0.692588 0.985197 0.384872 O\n0.169057 0.518577 0.887123 O\n0.382938 0.150743 0.084773 O\n0.839784 0.363460 0.580675 O\n0.624206 0.844810 0.908683 O\n0.117554 0.661165 0.419822 O\n0.029132 0.176899 0.906546 O\n0.467363 0.332043 0.374349 O\n0.022724 0.824946 0.144014 O\n0.514327 0.665322 0.637666 O\n0.027862 0.201052 0.341424 O\n0.562250 0.283069 0.820777 O\n0.978698 0.801533 0.673024 O\n0.457476 0.707852 0.173098 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.322618464926401,
"density_atomic": 0.07596346918203968,
"volume": 526.5688946372837,
"volume_molar": 7.9276800083583305,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -229.95321911,
"energy_per_atom": -5.7488304777499994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.96121911,
"band_gap": 4.109,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.502000Z",
"spacegroup": 1
},
{
"id": "mp-1032516",
"created_at": "2022-09-04T14:47:16.793920Z",
"structure_string": "Mg6 Ti1 Fe1 O8\n1.0\n8.613155 0.000000 -0.000000\n0.000000 4.300844 0.000000\n0.000000 0.000000 4.300844\nMg Ti Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252632 0.000000 0.500000 Mg\n0.747368 -0.000000 0.500000 Mg\n0.252632 0.500000 0.000000 Mg\n0.747368 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.000000 Fe\n0.253324 -0.000000 -0.000000 O\n0.746676 0.000000 0.000000 O\n0.255760 0.500000 0.500000 O\n0.744240 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Ti",
"density": 3.9349498796856692,
"density_atomic": 0.10042696536267698,
"volume": 159.31975980971237,
"volume_molar": 5.996537621396742,
"formula_full": "Mg6 Ti1 Fe1 O8",
"formula_reduced": "Mg6TiFeO8",
"formula_anonymous": "ABC6D8",
"energy": -109.13989604,
"energy_per_atom": -6.8212435025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.38789604,
"band_gap": 0.2596000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.1110464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.983000Z",
"spacegroup": 123
},
{
"id": "mp-758163",
"created_at": "2022-09-04T14:47:21.807645Z",
"structure_string": "Li3 Mn1 Co3 O8\n1.0\n5.811923 0.042311 -0.013113\n2.942603 5.012071 -0.013132\n-0.035645 -3.333772 4.880163\nLi Mn Co O\n3 1 3 8\ndirect\n0.000000 0.000000 0.499999 Li\n0.500000 0.000000 0.500000 Li\n0.500001 0.499999 0.500000 Li\n0.999999 0.999998 0.000001 Mn\n0.999997 0.500008 0.000004 Co\n0.500004 0.999999 0.000003 Co\n0.500002 0.499994 0.999998 Co\n0.234389 0.004369 0.769990 O\n0.247617 0.527354 0.783298 O\n0.268132 0.476799 0.208660 O\n0.744082 0.030889 0.783297 O\n0.255913 0.969116 0.216705 O\n0.731869 0.523201 0.791341 O\n0.752381 0.472647 0.216703 O\n0.765613 0.995626 0.230001 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.468374616189947,
"density_atomic": 0.10606530814311559,
"volume": 141.42230162345132,
"volume_molar": 5.677766713197335,
"formula_full": "Li3 Mn1 Co3 O8",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -101.73751914,
"energy_per_atom": -6.7825012760000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.65951914,
"band_gap": 0.3296999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.919000Z",
"spacegroup": 12
},
{
"id": "mp-772682",
"created_at": "2022-09-04T14:47:16.287134Z",
"structure_string": "Dy4 W4 O18\n1.0\n6.725174 0.000000 0.000000\n0.874733 7.064836 0.000000\n0.671937 2.428996 6.971672\nDy W O\n4 4 18\ndirect\n0.152361 0.259316 0.154861 Dy\n0.616413 0.282487 0.378248 Dy\n0.383587 0.717513 0.621752 Dy\n0.847639 0.740684 0.845139 Dy\n0.271141 0.734477 0.056889 W\n0.841221 0.791247 0.366220 W\n0.158779 0.208753 0.633780 W\n0.728859 0.265523 0.943111 W\n0.494872 0.230545 0.094163 O\n0.855503 0.067532 0.209817 O\n0.815319 0.428997 0.091409 O\n0.332654 0.496385 0.248680 O\n0.964779 0.733717 0.140790 O\n0.263787 0.929248 0.168864 O\n0.315798 0.086658 0.462989 O\n0.634177 0.639455 0.378358 O\n0.959713 0.303819 0.462144 O\n0.040287 0.696181 0.537856 O\n0.365823 0.360545 0.621642 O\n0.684202 0.913342 0.537011 O\n0.736213 0.070752 0.831136 O\n0.035221 0.266283 0.859210 O\n0.667346 0.503615 0.751320 O\n0.184681 0.571003 0.908591 O\n0.144497 0.932468 0.790183 O\n0.505128 0.769455 0.905837 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Dy",
"W",
"O"
],
"chemical_system": "Dy-O-W",
"density": 8.38867021741711,
"density_atomic": 0.07849297530097427,
"volume": 331.2398326131139,
"volume_molar": 7.67220345121158,
"formula_full": "Dy4 W4 O18",
"formula_reduced": "Dy2W2O9",
"formula_anonymous": "A2B2C9",
"energy": -234.6321249,
"energy_per_atom": -9.024312496153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.5141249,
"band_gap": 3.1434,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.102000Z",
"spacegroup": 2
},
{
"id": "mp-1174234",
"created_at": "2022-09-04T14:47:04.765359Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.460372 6.360482 0.000000\n-1.460372 6.360482 0.000000\n0.000000 1.765219 9.735768\nLi Mn Co O\n6 2 2 10\ndirect\n0.501962 0.501962 0.508886 Li\n0.705832 0.705832 0.884066 Li\n0.887414 0.887414 0.321457 Li\n0.106260 0.106260 0.683676 Li\n0.297284 0.297284 0.108513 Li\n0.201586 0.201586 0.401297 Li\n0.999357 0.999357 0.001250 Mn\n0.605189 0.605189 0.205305 Mn\n0.397854 0.397854 0.792689 Co\n0.789951 0.789951 0.588959 Co\n0.254469 0.254469 0.748073 O\n0.460261 0.460261 0.132147 O\n0.655261 0.655261 0.552700 O\n0.862619 0.862619 0.945141 O\n0.054747 0.054747 0.324992 O\n0.739070 0.739070 0.241047 O\n0.946828 0.946828 0.662117 O\n0.137820 0.137820 0.063126 O\n0.351846 0.351846 0.460168 O\n0.544392 0.544392 0.874391 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.942209317984808,
"density_atomic": 0.11057991665841763,
"volume": 180.86466877869137,
"volume_molar": 5.445962469480282,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.59013128,
"energy_per_atom": -6.579506564000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.10813128,
"band_gap": 0.1270000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9997369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.993000Z",
"spacegroup": 8
},
{
"id": "mp-776063",
"created_at": "2022-09-04T14:47:22.379200Z",
"structure_string": "Li16 Mn8 P8 O32 F8\n1.0\n6.558377 0.000000 0.000000\n0.000000 10.758101 0.000000\n0.000000 0.000000 11.216009\nLi Mn P O F\n16 8 8 32 8\ndirect\n0.750000 0.026535 0.271127 Li\n0.250000 0.231421 0.084157 Li\n0.509608 0.240244 0.331836 Li\n0.990392 0.240244 0.331836 Li\n0.009608 0.259756 0.831836 Li\n0.490392 0.259756 0.831836 Li\n0.750000 0.268579 0.584157 Li\n0.250000 0.473465 0.771127 Li\n0.750000 0.526535 0.228873 Li\n0.250000 0.731421 0.415843 Li\n0.509608 0.740244 0.168164 Li\n0.990392 0.740244 0.168164 Li\n0.009608 0.759756 0.668164 Li\n0.490392 0.759756 0.668164 Li\n0.750000 0.768579 0.915843 Li\n0.250000 0.973465 0.728873 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.020503 0.745562 P\n0.750000 0.245501 0.080594 P\n0.250000 0.254499 0.580594 P\n0.250000 0.479497 0.245562 P\n0.750000 0.520503 0.754438 P\n0.750000 0.745501 0.419406 P\n0.250000 0.754499 0.919406 P\n0.250000 0.979497 0.254438 P\n0.250000 0.028822 0.123251 O\n0.057278 0.034800 0.315857 O\n0.442722 0.034800 0.315857 O\n0.250000 0.110730 0.562542 O\n0.750000 0.165293 0.744287 O\n0.555013 0.195037 0.017331 O\n0.944987 0.195037 0.017331 O\n0.750000 0.214920 0.215538 O\n0.250000 0.285080 0.715538 O\n0.055013 0.304963 0.517331 O\n0.444987 0.304963 0.517331 O\n0.250000 0.334707 0.244287 O\n0.750000 0.389270 0.062542 O\n0.557278 0.465200 0.815857 O\n0.942722 0.465200 0.815857 O\n0.750000 0.471178 0.623251 O\n0.250000 0.528822 0.376749 O\n0.057278 0.534800 0.184143 O\n0.442722 0.534800 0.184143 O\n0.250000 0.610730 0.937458 O\n0.750000 0.665293 0.755713 O\n0.555013 0.695037 0.482669 O\n0.944987 0.695037 0.482669 O\n0.750000 0.714920 0.284462 O\n0.250000 0.785080 0.784462 O\n0.055013 0.804963 0.982669 O\n0.444987 0.804963 0.982669 O\n0.250000 0.834707 0.255713 O\n0.750000 0.889270 0.437458 O\n0.557278 0.965200 0.684143 O\n0.942722 0.965200 0.684143 O\n0.750000 0.971178 0.876749 O\n0.250000 0.055016 0.878244 F\n0.750000 0.135523 0.466700 F\n0.250000 0.364477 0.966700 F\n0.750000 0.444984 0.378244 F\n0.250000 0.555016 0.621756 F\n0.750000 0.635523 0.033300 F\n0.250000 0.864477 0.533300 F\n0.750000 0.944984 0.121756 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.068461807488416,
"density_atomic": 0.09098339790818707,
"volume": 791.3531661309951,
"volume_molar": 6.6189446629340525,
"formula_full": "Li16 Mn8 P8 O32 F8",
"formula_reduced": "Li2MnPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -517.1568310800001,
"energy_per_atom": -7.182733765000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.13283108,
"band_gap": 3.0801,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.271000Z",
"spacegroup": 62
},
{
"id": "mp-1246749",
"created_at": "2022-09-04T14:47:13.278962Z",
"structure_string": "Ca6 In6 N10\n1.0\n6.514538 0.119515 -0.327253\n-0.597925 7.185363 0.227106\n-2.764141 -2.756720 7.998578\nCa In N\n6 6 10\ndirect\n0.817992 0.426873 0.592842 Ca\n0.182008 0.573127 0.407158 Ca\n0.684626 0.861645 0.894097 Ca\n0.315374 0.138355 0.105903 Ca\n0.609787 0.603550 0.196461 Ca\n0.390213 0.396450 0.803539 Ca\n0.890511 0.305705 0.963749 In\n0.109489 0.694295 0.036251 In\n0.725068 0.940397 0.562190 In\n0.274932 0.059603 0.437810 In\n0.172203 0.848713 0.726160 In\n0.827797 0.151287 0.273840 In\n0.977990 0.050877 0.821607 N\n0.022010 0.949123 0.178393 N\n0.872450 0.688460 0.483637 N\n0.127550 0.311540 0.516363 N\n0.764933 0.533198 0.847285 N\n0.235067 0.466802 0.152715 N\n0.410415 0.883504 0.606183 N\n0.589585 0.116496 0.393817 N\n0.359431 0.738186 0.934737 N\n0.640569 0.261814 0.065263 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"In",
"N"
],
"chemical_system": "Ca-In-N",
"density": 4.774514146491185,
"density_atomic": 0.05914868933975777,
"volume": 371.9439981776965,
"volume_molar": 10.181359599378508,
"formula_full": "Ca6 In6 N10",
"formula_reduced": "Ca3In3N5",
"formula_anonymous": "A3B3C5",
"energy": -121.90122783,
"energy_per_atom": -5.540964901363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.29122783,
"band_gap": 0.5723000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.556000Z",
"spacegroup": 2
},
{
"id": "mp-6526",
"created_at": "2022-09-04T14:47:22.389437Z",
"structure_string": "Na2 Ge2 Sb2 O10\n1.0\n4.510340 3.435500 0.000000\n-4.510340 3.435500 0.000000\n0.000000 3.128716 6.654349\nNa Ge Sb O\n2 2 2 10\ndirect\n0.333006 0.666994 0.750000 Na\n0.666994 0.333006 0.250000 Na\n0.313723 0.686277 0.250000 Ge\n0.686277 0.313723 0.750000 Ge\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.079458 0.920542 0.750000 O\n0.920542 0.079458 0.250000 O\n0.311490 0.905298 0.384911 O\n0.094702 0.688510 0.115089 O\n0.688510 0.094702 0.615089 O\n0.905298 0.311490 0.884911 O\n0.753961 0.629734 0.580235 O\n0.370266 0.246039 0.919765 O\n0.246039 0.370266 0.419765 O\n0.629734 0.753961 0.080235 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-Na-O-Sb",
"density": 4.78923261799953,
"density_atomic": 0.07758632446970294,
"volume": 206.22190971616288,
"volume_molar": 7.761858550667154,
"formula_full": "Na2 Ge2 Sb2 O10",
"formula_reduced": "NaGeSbO5",
"formula_anonymous": "ABCD5",
"energy": -102.92248912,
"energy_per_atom": -6.43265557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.05248912,
"band_gap": 1.9847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.467000Z",
"spacegroup": 15
},
{
"id": "mp-1111244",
"created_at": "2022-09-04T14:47:21.796458Z",
"structure_string": "K2 Li1 Sm1 Cl6\n1.0\n0.000000 5.253663 5.253663\n5.253663 0.000000 5.253663\n5.253663 5.253663 0.000000\nK Li Sm 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 Li\n0.000000 0.000000 0.000000 Sm\n0.744467 0.255533 0.255533 Cl\n0.255533 0.255533 0.744467 Cl\n0.255533 0.744467 0.744467 Cl\n0.255533 0.744467 0.255533 Cl\n0.744467 0.255533 0.744467 Cl\n0.744467 0.744467 0.255533 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Sm",
"Cl"
],
"chemical_system": "Cl-K-Li-Sm",
"density": 2.5663709823150445,
"density_atomic": 0.034481279329013986,
"volume": 290.0124413767207,
"volume_molar": 17.4649574412186,
"formula_full": "K2 Li1 Sm1 Cl6",
"formula_reduced": "K2LiSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.10079382,
"energy_per_atom": -4.410079382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.41679382,
"band_gap": 4.9171,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.639000Z",
"spacegroup": 225
},
{
"id": "mp-761227",
"created_at": "2022-09-04T14:47:22.355080Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.264134 0.000000 0.000000\n-0.010118 9.104199 0.000000\n-2.529656 -4.491840 10.123394\nLi Fe B O\n5 8 8 24\ndirect\n0.025798 0.039832 0.402852 Li\n0.485341 0.509636 0.664653 Li\n0.269908 0.249646 0.167544 Li\n0.987390 0.012026 0.668205 Li\n0.770004 0.743383 0.158844 Li\n0.019069 0.359800 0.381491 Fe\n0.272317 0.934154 0.881642 Fe\n0.469250 0.157518 0.633158 Fe\n0.249901 0.557422 0.126130 Fe\n0.772548 0.435267 0.883383 Fe\n0.520089 0.848324 0.382419 Fe\n0.962865 0.656485 0.627605 Fe\n0.749660 0.061264 0.128219 Fe\n0.020485 0.693192 0.378569 B\n0.264596 0.600618 0.874058 B\n0.476549 0.816930 0.630983 B\n0.241098 0.896778 0.131503 B\n0.516195 0.175072 0.372864 B\n0.765814 0.101012 0.876056 B\n0.976452 0.316254 0.626347 B\n0.732980 0.393117 0.126174 B\n0.014318 0.074135 0.859034 O\n0.142022 0.717502 0.839786 O\n0.134782 0.512122 0.921572 O\n0.081088 0.171322 0.609369 O\n0.096488 0.428419 0.596828 O\n0.245697 0.856852 0.674307 O\n0.255180 0.679324 0.338371 O\n0.514442 0.572423 0.859650 O\n0.640595 0.217107 0.839791 O\n0.422106 0.065985 0.419192 O\n0.362780 0.286813 0.355905 O\n0.636580 0.010981 0.921696 O\n0.337394 0.000567 0.083067 O\n0.592891 0.685855 0.633176 O\n0.587212 0.920340 0.584914 O\n0.412739 0.797218 0.171779 O\n0.476358 0.387910 0.128182 O\n0.746223 0.348140 0.672002 O\n0.759479 0.159390 0.344079 O\n0.935256 0.590774 0.424415 O\n0.874908 0.817104 0.365354 O\n0.836018 0.506004 0.085548 O\n0.899001 0.292391 0.162472 O\n0.989877 0.896593 0.143164 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.258091052202837,
"density_atomic": 0.09275080682114495,
"volume": 485.17098171205436,
"volume_molar": 6.492817654527505,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.62953655,
"energy_per_atom": -7.836211923333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.09353655,
"band_gap": 1.3468999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.9970863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.845000Z",
"spacegroup": 1
}
]
}