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=decomposes_to&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=2",
"results": [
{
"id": "mp-1184665",
"created_at": "2022-09-04T14:41:06.075874Z",
"structure_string": "Ge3 O1\n1.0\n-1.842006 1.842006 4.878879\n1.842006 -1.842006 4.878879\n1.842006 1.842006 -4.878879\nGe O\n3 1\ndirect\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ge",
"O"
],
"chemical_system": "Ge-O",
"density": 5.8661507452055135,
"density_atomic": 0.06040847491779591,
"volume": 66.21587460109224,
"volume_molar": 9.969032934857157,
"formula_full": "Ge3 O1",
"formula_reduced": "Ge3O",
"formula_anonymous": "AB3",
"energy": -18.49016093,
"energy_per_atom": -4.6225402325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.80316093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.530000Z",
"spacegroup": 139
},
{
"id": "mp-752613",
"created_at": "2022-09-04T14:41:06.203833Z",
"structure_string": "Co4 Sn4 O12\n1.0\n5.394922 0.000000 0.000000\n0.000000 5.422766 0.000000\n0.000000 0.000000 7.810530\nCo Sn O\n4 4 12\ndirect\n0.027422 0.013487 0.750000 Co\n0.527422 0.486513 0.750000 Co\n0.472578 0.513487 0.250000 Co\n0.972578 0.986513 0.250000 Co\n0.500000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.593919 0.875068 0.250000 O\n0.831827 0.834778 0.566755 O\n0.831827 0.834778 0.933245 O\n0.331827 0.665222 0.566755 O\n0.331827 0.665222 0.933245 O\n0.093919 0.624932 0.250000 O\n0.906081 0.375068 0.750000 O\n0.668173 0.334778 0.066755 O\n0.668173 0.334778 0.433245 O\n0.168173 0.165222 0.066755 O\n0.168173 0.165222 0.433245 O\n0.406081 0.124932 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Co",
"Sn",
"O"
],
"chemical_system": "Co-O-Sn",
"density": 6.559055799122409,
"density_atomic": 0.08752728480662786,
"volume": 228.5001761928931,
"volume_molar": 6.880301123592016,
"formula_full": "Co4 Sn4 O12",
"formula_reduced": "CoSnO3",
"formula_anonymous": "ABC3",
"energy": -137.99889366,
"energy_per_atom": -6.899944682999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.20289366,
"band_gap": 0.9832,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9984819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.588000Z",
"spacegroup": 62
},
{
"id": "mp-850232",
"created_at": "2022-09-04T14:41:06.047862Z",
"structure_string": "Na4 Fe8 O16\n1.0\n5.114099 0.000000 0.000000\n-0.007844 5.899839 0.000000\n-0.010176 -0.026965 11.501294\nNa Fe O\n4 8 16\ndirect\n0.967402 0.750556 0.749516 Na\n0.642933 0.751290 0.250676 Na\n0.356701 0.248364 0.750046 Na\n0.028413 0.249871 0.250310 Na\n0.998071 0.252698 0.995701 Fe\n0.002655 0.751471 0.006574 Fe\n0.997909 0.249583 0.507093 Fe\n0.002161 0.750343 0.493294 Fe\n0.499948 0.497578 0.999722 Fe\n0.500785 0.999052 0.998904 Fe\n0.500001 0.999726 0.500043 Fe\n0.499930 0.500397 0.499979 Fe\n0.820882 0.003285 0.408218 O\n0.844274 0.015860 0.092111 O\n0.837043 0.498748 0.404888 O\n0.826933 0.489140 0.089685 O\n0.664872 0.261462 0.911417 O\n0.655676 0.234779 0.590615 O\n0.667834 0.739838 0.912472 O\n0.668390 0.761612 0.587526 O\n0.330728 0.238681 0.412801 O\n0.319574 0.257715 0.084883 O\n0.344458 0.765630 0.409118 O\n0.349760 0.736414 0.090270 O\n0.179224 0.996020 0.591917 O\n0.162806 0.502103 0.595194 O\n0.157440 0.009190 0.907216 O\n0.173198 0.488593 0.909812 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.802782556060022,
"density_atomic": 0.08068671508094005,
"volume": 347.0211914304862,
"volume_molar": 7.4636087910617634,
"formula_full": "Na4 Fe8 O16",
"formula_reduced": "Na(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -196.63824263,
"energy_per_atom": -7.022794379642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.59824263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.000058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.627000Z",
"spacegroup": 1
},
{
"id": "mp-1186097",
"created_at": "2022-09-04T14:41:06.050126Z",
"structure_string": "Na1 Al1 O3\n1.0\n3.754380 0.000000 0.000000\n0.000000 3.754380 0.000000\n0.000000 0.000000 3.754380\nNa Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 3.0741520266525155,
"density_atomic": 0.09448335828742968,
"volume": 52.919372158527665,
"volume_molar": 6.373758161389572,
"formula_full": "Na1 Al1 O3",
"formula_reduced": "NaAlO3",
"formula_anonymous": "ABC3",
"energy": -30.56296798,
"energy_per_atom": -6.112593596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.50196798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.533000Z",
"spacegroup": 221
},
{
"id": "mp-1110966",
"created_at": "2022-09-04T14:41:06.053284Z",
"structure_string": "K2 Pr1 Ag1 I6\n1.0\n0.000000 6.148725 6.148725\n6.148725 0.000000 6.148725\n6.148725 6.148725 0.000000\nK Pr Ag I\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 Pr\n0.000000 0.000000 0.000000 Ag\n0.753775 0.246225 0.246225 I\n0.246225 0.246225 0.753775 I\n0.246225 0.753775 0.753775 I\n0.246225 0.753775 0.246225 I\n0.753775 0.246225 0.753775 I\n0.753775 0.753775 0.246225 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Ag",
"I"
],
"chemical_system": "Ag-I-K-Pr",
"density": 3.887336483315879,
"density_atomic": 0.02150873134277428,
"volume": 464.9274678564171,
"volume_molar": 27.998586546217194,
"formula_full": "K2 Pr1 Ag1 I6",
"formula_reduced": "K2PrAgI6",
"formula_anonymous": "ABC2D6",
"energy": -32.67479919,
"energy_per_atom": -3.2674799190000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.40079919,
"band_gap": 2.5488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.201000Z",
"spacegroup": 225
},
{
"id": "mp-1189904",
"created_at": "2022-09-04T14:41:06.054023Z",
"structure_string": "Ni9 Bi1 Te1 S8\n1.0\n7.316692 0.000000 0.000000\n0.000000 7.316692 0.000000\n0.000000 0.000000 5.355629\nNi Bi Te S\n9 1 1 8\ndirect\n0.000000 0.000000 0.500000 Ni\n0.180726 0.500000 0.751347 Ni\n0.819274 0.500000 0.751347 Ni\n0.500000 0.819274 0.751347 Ni\n0.500000 0.180726 0.751347 Ni\n0.819274 0.500000 0.248653 Ni\n0.180726 0.500000 0.248653 Ni\n0.500000 0.180726 0.248653 Ni\n0.500000 0.819274 0.248653 Ni\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Te\n0.315103 0.000000 0.500000 S\n0.684897 0.000000 0.500000 S\n0.000000 0.684897 0.500000 S\n0.000000 0.315103 0.500000 S\n0.271510 0.271510 0.000000 S\n0.728490 0.728490 0.000000 S\n0.271510 0.728490 0.000000 S\n0.728490 0.271510 0.000000 S\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ni",
"Bi",
"Te",
"S"
],
"chemical_system": "Bi-Ni-S-Te",
"density": 6.494515647608226,
"density_atomic": 0.06626948098903622,
"volume": 286.7081455360033,
"volume_molar": 9.087351628717778,
"formula_full": "Ni9 Bi1 Te1 S8",
"formula_reduced": "Ni9BiTeS8",
"formula_anonymous": "ABC8D9",
"energy": -102.93244090000002,
"energy_per_atom": -5.417496889473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.4864409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.096263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.368000Z",
"spacegroup": 123
},
{
"id": "mp-1184711",
"created_at": "2022-09-04T14:41:06.056920Z",
"structure_string": "Ge2 Sb2 O5\n1.0\n3.858466 0.000000 0.000000\n0.000000 3.858466 0.000000\n0.000000 0.000000 8.231973\nGe Sb O\n2 2 5\ndirect\n0.000000 0.000000 0.264183 Ge\n0.000000 0.000000 0.735817 Ge\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.282576 O\n0.000000 0.500000 0.717424 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.282576 O\n0.500000 0.000000 0.717424 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Sb",
"density": 6.351855776811668,
"density_atomic": 0.07343603442333932,
"volume": 122.55563730630361,
"volume_molar": 8.200525542111862,
"formula_full": "Ge2 Sb2 O5",
"formula_reduced": "Ge2Sb2O5",
"formula_anonymous": "A2B2C5",
"energy": -51.65031608,
"energy_per_atom": -5.7389240088888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.21531608000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.611000Z",
"spacegroup": 123
},
{
"id": "mp-704210",
"created_at": "2022-09-04T14:41:06.064842Z",
"structure_string": "Mo12 P24 O96\n1.0\n11.910956 0.000000 0.000000\n0.000000 9.981715 0.000000\n0.000000 6.592858 16.141096\nMo P O\n12 24 96\ndirect\n0.697371 0.293623 0.407875 Mo\n0.712377 0.629238 0.075165 Mo\n0.302629 0.706377 0.592125 Mo\n0.787623 0.629238 0.575165 Mo\n0.802629 0.293623 0.907875 Mo\n0.805583 0.956567 0.239059 Mo\n0.197371 0.706377 0.092125 Mo\n0.212377 0.370762 0.424835 Mo\n0.694417 0.956567 0.739059 Mo\n0.287623 0.370762 0.924835 Mo\n0.194417 0.043433 0.760941 Mo\n0.305583 0.043433 0.260941 Mo\n0.048246 0.967219 0.344210 P\n0.827769 0.597746 0.376820 P\n0.672231 0.597746 0.876820 P\n0.206295 0.731674 0.384848 P\n0.172231 0.402254 0.623180 P\n0.538044 0.707717 0.478549 P\n0.327769 0.402254 0.123180 P\n0.800097 0.945320 0.939123 P\n0.793705 0.268326 0.615152 P\n0.951754 0.032781 0.655790 P\n0.460566 0.619384 0.161514 P\n0.960566 0.380616 0.338486 P\n0.706295 0.268326 0.115152 P\n0.199903 0.054680 0.060877 P\n0.300097 0.054680 0.560877 P\n0.548246 0.032781 0.155790 P\n0.539434 0.380616 0.838486 P\n0.293705 0.731674 0.884848 P\n0.461956 0.292283 0.521451 P\n0.451754 0.967219 0.844210 P\n0.039434 0.619384 0.661514 P\n0.699903 0.945320 0.439123 P\n0.961956 0.707717 0.978549 P\n0.038044 0.292283 0.021451 P\n0.700607 0.415336 0.124904 O\n0.720678 0.834218 0.002520 O\n0.577417 0.875260 0.459588 O\n0.858919 0.616060 0.026068 O\n0.735912 0.640673 0.662948 O\n0.072533 0.457503 0.665098 O\n0.695310 0.079088 0.463345 O\n0.358919 0.383940 0.473932 O\n0.264088 0.359327 0.337052 O\n0.779322 0.834218 0.502520 O\n0.636926 0.928094 0.657438 O\n0.730071 0.980677 0.350463 O\n0.857252 0.285704 0.382474 O\n0.492165 0.620761 0.242260 O\n0.775289 0.502758 0.875122 O\n0.998508 0.683384 0.904776 O\n0.946977 0.308796 0.953652 O\n0.216113 0.832837 0.814869 O\n0.195310 0.920912 0.036655 O\n0.351472 0.056376 0.789848 O\n0.136926 0.071906 0.842562 O\n0.195750 0.248235 0.685731 O\n0.804690 0.079088 0.963345 O\n0.507835 0.379239 0.757740 O\n0.799393 0.415336 0.624904 O\n0.142748 0.714296 0.617526 O\n0.916653 0.200985 0.640650 O\n0.447241 0.010874 0.216423 O\n0.927467 0.542497 0.334902 O\n0.416653 0.799015 0.859350 O\n0.556497 0.657168 0.093882 O\n0.648528 0.943624 0.210152 O\n0.525852 0.009994 0.079225 O\n0.854339 0.296126 0.816839 O\n0.357252 0.714296 0.117526 O\n0.077417 0.124740 0.040412 O\n0.501492 0.683384 0.404776 O\n0.025852 0.990006 0.420775 O\n0.299393 0.584664 0.875096 O\n0.145661 0.703874 0.183161 O\n0.200607 0.584664 0.375096 O\n0.804250 0.751765 0.314269 O\n0.695750 0.751765 0.814269 O\n0.262705 0.722637 0.969703 O\n0.363074 0.071906 0.342562 O\n0.947241 0.989126 0.283577 O\n0.269929 0.019323 0.649537 O\n0.552759 0.989126 0.783577 O\n0.141081 0.383940 0.973932 O\n0.142574 0.407257 0.538479 O\n0.762705 0.277363 0.530297 O\n0.553023 0.308796 0.453652 O\n0.279322 0.165782 0.997480 O\n0.422583 0.124740 0.540412 O\n0.724711 0.502758 0.375122 O\n0.716113 0.167163 0.685131 O\n0.498508 0.316616 0.595224 O\n0.863074 0.928094 0.157438 O\n0.572533 0.542497 0.834902 O\n0.235912 0.359327 0.837052 O\n0.737295 0.277363 0.030297 O\n0.220678 0.165782 0.497480 O\n0.857426 0.592743 0.461521 O\n0.443503 0.342832 0.906118 O\n0.583347 0.200985 0.140650 O\n0.304250 0.248235 0.185731 O\n0.052759 0.010874 0.716423 O\n0.641081 0.616060 0.526068 O\n0.007835 0.620761 0.742260 O\n0.148528 0.056376 0.289848 O\n0.783887 0.167163 0.185131 O\n0.224711 0.497242 0.124878 O\n0.083347 0.799015 0.359350 O\n0.354339 0.703874 0.683161 O\n0.275289 0.497242 0.624878 O\n0.283887 0.832837 0.314869 O\n0.769929 0.980677 0.850463 O\n0.851472 0.943624 0.710152 O\n0.474148 0.990006 0.920775 O\n0.992165 0.379239 0.257740 O\n0.304690 0.920912 0.536655 O\n0.974148 0.009994 0.579225 O\n0.764088 0.640673 0.162948 O\n0.642748 0.285704 0.882474 O\n0.943503 0.657168 0.593882 O\n0.053023 0.691204 0.046348 O\n0.645661 0.296126 0.316839 O\n0.642574 0.592743 0.961521 O\n0.922583 0.875260 0.959588 O\n0.056497 0.342832 0.406118 O\n0.230071 0.019323 0.149537 O\n0.001492 0.316616 0.095224 O\n0.357426 0.407257 0.038479 O\n0.237295 0.722637 0.469703 O\n0.446977 0.691204 0.546348 O\n0.427467 0.457503 0.165098 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 2.968475361468631,
"density_atomic": 0.06878426876570239,
"volume": 1919.0434436342896,
"volume_molar": 8.75511344100062,
"formula_full": "Mo12 P24 O96",
"formula_reduced": "Mo(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -1041.27426953,
"energy_per_atom": -7.888441435833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -936.89826953,
"band_gap": 1.7345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.648000Z",
"spacegroup": 14
},
{
"id": "mp-1237904",
"created_at": "2022-09-04T14:41:06.065965Z",
"structure_string": "Er2 Se3 O12\n1.0\n3.687079 6.290480 0.000000\n-3.687079 6.290480 0.000000\n0.000000 1.952477 6.095882\nEr Se O\n2 3 12\ndirect\n0.270636 0.136463 0.158570 Er\n0.863537 0.729364 0.841430 Er\n0.489520 0.217567 0.511340 Se\n0.782433 0.510480 0.488660 Se\n0.348941 0.651059 0.000000 Se\n0.364994 0.085860 0.471886 O\n0.914140 0.635006 0.528114 O\n0.610568 0.003794 0.000836 O\n0.996206 0.389432 0.999164 O\n0.262617 0.821936 0.176969 O\n0.178064 0.737383 0.823031 O\n0.963417 0.512764 0.170662 O\n0.487236 0.036583 0.829338 O\n0.379933 0.409991 0.132605 O\n0.590009 0.620067 0.867395 O\n0.739643 0.091895 0.405774 O\n0.908105 0.260357 0.594226 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Er",
"Se",
"O"
],
"chemical_system": "Er-O-Se",
"density": 4.482943269873199,
"density_atomic": 0.06011960869756496,
"volume": 282.76963819773755,
"volume_molar": 10.01693272871205,
"formula_full": "Er2 Se3 O12",
"formula_reduced": "Er2(SeO4)3",
"formula_anonymous": "A2B3C12",
"energy": -107.3571658,
"energy_per_atom": -6.315127400000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.7771658,
"band_gap": 2.7019,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.620000Z",
"spacegroup": 5
},
{
"id": "mp-1214221",
"created_at": "2022-09-04T14:41:06.068091Z",
"structure_string": "Be6 Al4 Si12 H2 O36\n1.0\n4.650253 -8.054474 0.000000\n4.650253 8.054474 0.000000\n0.000000 0.000000 9.294354\nBe Al Si H O\n6 4 12 2 36\ndirect\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.500000 0.750000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.500000 0.750000 Be\n0.500000 0.500000 0.250000 Be\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.115461 0.387847 0.500000 Si\n0.884539 0.612153 0.500000 Si\n0.612153 0.727614 0.500000 Si\n0.387847 0.115461 0.000000 Si\n0.387847 0.272386 0.500000 Si\n0.612153 0.884539 0.000000 Si\n0.272386 0.884539 0.500000 Si\n0.727614 0.612153 0.000000 Si\n0.727614 0.115461 0.500000 Si\n0.272386 0.387847 0.000000 Si\n0.884539 0.272386 0.000000 Si\n0.115461 0.727614 0.000000 Si\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.310349 0.073875 0.500000 O\n0.689651 0.926125 0.500000 O\n0.926125 0.236474 0.500000 O\n0.073875 0.310349 0.000000 O\n0.073875 0.763526 0.500000 O\n0.926125 0.689651 0.000000 O\n0.763526 0.689651 0.500000 O\n0.236474 0.926125 0.000000 O\n0.236474 0.310349 0.500000 O\n0.763526 0.073875 0.000000 O\n0.689651 0.763526 0.000000 O\n0.310349 0.236474 0.000000 O\n0.144952 0.498852 0.645433 O\n0.855048 0.501148 0.354567 O\n0.501148 0.646100 0.645433 O\n0.855048 0.501148 0.645433 O\n0.498852 0.144952 0.854567 O\n0.498852 0.353900 0.354567 O\n0.144952 0.498852 0.354567 O\n0.501148 0.855048 0.145433 O\n0.353900 0.855048 0.645433 O\n0.498852 0.353900 0.645433 O\n0.646100 0.501148 0.854567 O\n0.646100 0.144952 0.354567 O\n0.501148 0.646100 0.354567 O\n0.353900 0.498852 0.145433 O\n0.501148 0.855048 0.854567 O\n0.498852 0.144952 0.145433 O\n0.646100 0.144952 0.645433 O\n0.353900 0.498852 0.854567 O\n0.353900 0.855048 0.354567 O\n0.646100 0.501148 0.145433 O\n0.855048 0.353900 0.854567 O\n0.144952 0.646100 0.145433 O\n0.144952 0.646100 0.854567 O\n0.855048 0.353900 0.145433 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Be",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Be-H-O-Si",
"density": 2.5686782221896087,
"density_atomic": 0.08617638648515843,
"volume": 696.2464132832187,
"volume_molar": 6.988156507394462,
"formula_full": "Be6 Al4 Si12 H2 O36",
"formula_reduced": "Be3Al2Si6HO18",
"formula_anonymous": "AB2C3D6E18",
"energy": -472.39253604,
"energy_per_atom": -7.873208934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.66053604,
"band_gap": 4.806900000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.923000Z",
"spacegroup": 192
},
{
"id": "mp-1273841",
"created_at": "2022-09-04T14:41:06.068337Z",
"structure_string": "Fe2 P2 H10 C2 O8\n1.0\n4.845713 -0.000177 0.000005\n-0.000238 5.800377 -0.021595\n-0.000118 -0.033439 9.043038\nFe P H C O\n2 2 10 2 8\ndirect\n0.719947 0.501156 0.026185 Fe\n0.219873 0.998942 0.973760 Fe\n0.655317 0.003629 0.189307 P\n0.155504 0.496414 0.810806 P\n0.153940 0.366613 0.196544 H\n0.860812 0.500197 0.598319 H\n0.654346 0.133123 0.803483 H\n0.174700 0.347051 0.562539 H\n0.674118 0.844923 0.434718 H\n0.360724 0.999820 0.401698 H\n0.674541 0.152944 0.437440 H\n0.645605 0.863289 0.802293 H\n0.174285 0.655194 0.565303 H\n0.145911 0.636450 0.197554 H\n0.584865 0.999508 0.384696 C\n0.085024 0.500511 0.615322 C\n0.513829 0.223379 0.124116 O\n0.027780 0.499128 0.205590 O\n0.003268 0.706407 0.884953 O\n0.013987 0.276547 0.875963 O\n0.467126 0.501552 0.835026 O\n0.966861 0.998593 0.164986 O\n0.527866 0.000885 0.794347 O\n0.503168 0.793745 0.115055 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O-P",
"density": 2.193418590893582,
"density_atomic": 0.09442542655008819,
"volume": 254.1688280038549,
"volume_molar": 6.377668579347684,
"formula_full": "Fe2 P2 H10 C2 O8",
"formula_reduced": "FePH5CO4",
"formula_anonymous": "ABCD4E5",
"energy": -151.57386702000002,
"energy_per_atom": -6.315577792500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.56586702,
"band_gap": 3.8726,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.390000Z",
"spacegroup": 4
},
{
"id": "mp-570411",
"created_at": "2022-09-04T14:41:05.959450Z",
"structure_string": "K48 In8 Se36\n1.0\n17.267500 0.000000 0.000000\n0.000000 12.883817 0.000000\n0.000000 3.392517 14.331972\nK In Se\n48 8 36\ndirect\n0.053141 0.588304 0.053038 K\n0.072244 0.092741 0.037257 K\n0.427756 0.092741 0.537257 K\n0.104706 0.312858 0.816627 K\n0.895294 0.687142 0.183373 K\n0.961680 0.413130 0.293531 K\n0.728704 0.043545 0.966912 K\n0.038320 0.586870 0.706469 K\n0.946859 0.411696 0.946962 K\n0.814596 0.326223 0.553913 K\n0.927756 0.907259 0.962743 K\n0.253456 0.680354 0.185768 K\n0.603064 0.167434 0.690770 K\n0.254944 0.153845 0.215735 K\n0.946690 0.723681 0.437709 K\n0.446859 0.588304 0.553038 K\n0.753456 0.319646 0.314232 K\n0.572244 0.907259 0.462743 K\n0.314596 0.673777 0.946087 K\n0.245056 0.153845 0.715735 K\n0.896936 0.167434 0.190770 K\n0.754944 0.846155 0.284265 K\n0.553141 0.411696 0.446962 K\n0.604706 0.687142 0.683373 K\n0.947232 0.978390 0.624892 K\n0.185404 0.673777 0.446087 K\n0.271296 0.956455 0.033088 K\n0.246544 0.680354 0.685768 K\n0.814777 0.589223 0.704241 K\n0.228704 0.956455 0.533088 K\n0.685223 0.589223 0.204241 K\n0.685404 0.326223 0.053913 K\n0.185223 0.410777 0.295759 K\n0.771296 0.043545 0.466912 K\n0.103064 0.832566 0.809230 K\n0.447232 0.021610 0.875108 K\n0.396936 0.832566 0.309230 K\n0.745056 0.846155 0.784265 K\n0.446690 0.276319 0.062291 K\n0.052768 0.021610 0.375108 K\n0.395294 0.312858 0.316627 K\n0.553310 0.723681 0.937709 K\n0.746544 0.319646 0.814232 K\n0.053310 0.276319 0.562291 K\n0.552768 0.978390 0.124892 K\n0.314777 0.410777 0.795759 K\n0.461680 0.586870 0.206469 K\n0.538320 0.413130 0.793531 K\n0.582537 0.175781 0.290655 In\n0.797955 0.622441 0.972948 In\n0.702045 0.622441 0.472948 In\n0.202045 0.377559 0.027052 In\n0.417463 0.824219 0.709345 In\n0.297955 0.377559 0.527052 In\n0.917463 0.175781 0.790655 In\n0.082537 0.824219 0.209345 In\n0.204334 0.905137 0.275037 Se\n0.610568 0.167880 0.467075 Se\n0.255009 0.213317 0.963336 Se\n0.429533 0.617579 0.786203 Se\n0.049985 0.085605 0.769853 Se\n0.916007 0.692330 0.861373 Se\n0.422015 0.809974 0.075508 Se\n0.311796 0.444118 0.122185 Se\n0.416007 0.307670 0.638627 Se\n0.929533 0.382421 0.713797 Se\n0.570467 0.382421 0.213797 Se\n0.658546 0.467073 0.614625 Se\n0.922015 0.190026 0.424492 Se\n0.549985 0.914395 0.730147 Se\n0.110568 0.832120 0.032925 Se\n0.704334 0.094863 0.224963 Se\n0.950015 0.914395 0.230147 Se\n0.583993 0.692330 0.361373 Se\n0.755009 0.786683 0.536664 Se\n0.244991 0.213317 0.463336 Se\n0.811796 0.555882 0.377815 Se\n0.389432 0.832120 0.532925 Se\n0.077985 0.809974 0.575508 Se\n0.795666 0.094863 0.724963 Se\n0.295666 0.905137 0.775037 Se\n0.070467 0.617579 0.286203 Se\n0.158546 0.532927 0.885375 Se\n0.688204 0.555882 0.877815 Se\n0.889432 0.167880 0.967075 Se\n0.577985 0.190026 0.924492 Se\n0.188204 0.444118 0.622185 Se\n0.841454 0.467073 0.114625 Se\n0.744991 0.786683 0.036664 Se\n0.083993 0.307670 0.138627 Se\n0.450015 0.085605 0.269853 Se\n0.341454 0.532927 0.385375 Se\n",
"nsites": 92,
"nelements": 3,
"elements": [
"K",
"In",
"Se"
],
"chemical_system": "In-K-Se",
"density": 2.9361654570848614,
"density_atomic": 0.028854122025304085,
"volume": 3188.452586404089,
"volume_molar": 20.870989436860313,
"formula_full": "K48 In8 Se36",
"formula_reduced": "K12In2Se9",
"formula_anonymous": "A2B9C12",
"energy": -316.99489538,
"energy_per_atom": -3.4455966889130436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.00289538,
"band_gap": 1.646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3197021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.923000Z",
"spacegroup": 14
}
]
}