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=-chemical_system&page=11454",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=11452",
"results": [
{
"id": "mp-736542",
"created_at": "2022-09-04T14:39:59.852372Z",
"structure_string": "K12 Al8 Si16 O52\n1.0\n10.167634 0.000000 0.000000\n0.000000 8.527511 0.000000\n0.000000 0.076559 15.484360\nK Al Si O\n12 8 16 52\ndirect\n0.448632 0.753412 0.052122 K\n0.948632 0.246588 0.447878 K\n0.551368 0.246588 0.947878 K\n0.051368 0.753412 0.552122 K\n0.450516 0.753824 0.326479 K\n0.950516 0.246176 0.173521 K\n0.549484 0.246176 0.673521 K\n0.049484 0.753824 0.826479 K\n0.442835 0.748126 0.601214 K\n0.942835 0.251874 0.898786 K\n0.557165 0.251874 0.398786 K\n0.057165 0.748126 0.101214 K\n0.387182 0.932348 0.841384 Al\n0.887182 0.067652 0.658616 Al\n0.612818 0.067652 0.158616 Al\n0.112818 0.932348 0.341384 Al\n0.310815 0.443500 0.184270 Al\n0.810815 0.556500 0.315730 Al\n0.689185 0.556500 0.815730 Al\n0.189185 0.443500 0.684270 Al\n0.290926 0.436157 0.488843 Si\n0.790926 0.563843 0.011157 Si\n0.709074 0.563843 0.511157 Si\n0.209074 0.436157 0.988843 Si\n0.288763 0.063189 0.494187 Si\n0.788763 0.936811 0.005813 Si\n0.711237 0.936811 0.505813 Si\n0.211237 0.063189 0.994187 Si\n0.305840 0.054731 0.188010 Si\n0.805840 0.945269 0.311990 Si\n0.694160 0.945269 0.811990 Si\n0.194160 0.054731 0.688010 Si\n0.382713 0.559750 0.837014 Si\n0.882713 0.440250 0.662986 Si\n0.617287 0.440250 0.162986 Si\n0.117287 0.559750 0.337014 Si\n0.326026 0.249333 0.501110 O\n0.826026 0.750667 0.998890 O\n0.673974 0.750667 0.498890 O\n0.173974 0.249333 0.001110 O\n0.274997 0.949972 0.757486 O\n0.774997 0.050028 0.742514 O\n0.725003 0.050028 0.242514 O\n0.225003 0.949972 0.257486 O\n0.776219 0.444215 0.740441 O\n0.276219 0.555785 0.759559 O\n0.223781 0.555785 0.259559 O\n0.723781 0.444215 0.240441 O\n0.412600 0.965124 0.454327 O\n0.912600 0.034876 0.045673 O\n0.587400 0.034876 0.545673 O\n0.087400 0.965124 0.954327 O\n0.458742 0.995758 0.191983 O\n0.958742 0.004242 0.308017 O\n0.541258 0.004242 0.808017 O\n0.041258 0.995758 0.691983 O\n0.475452 0.509887 0.193941 O\n0.975452 0.490113 0.306059 O\n0.524548 0.490113 0.806059 O\n0.024548 0.509887 0.693941 O\n0.918403 0.473937 0.052836 O\n0.418403 0.526063 0.447164 O\n0.081597 0.526063 0.947164 O\n0.581597 0.473937 0.552836 O\n0.287090 0.241797 0.200320 O\n0.787090 0.758203 0.299680 O\n0.712910 0.758203 0.799680 O\n0.212910 0.241797 0.700320 O\n0.333543 0.447678 0.919756 O\n0.833543 0.552322 0.580244 O\n0.666457 0.552322 0.080244 O\n0.166457 0.447678 0.419756 O\n0.341552 0.038838 0.934409 O\n0.841552 0.961162 0.565591 O\n0.658448 0.961162 0.065591 O\n0.158448 0.038838 0.434409 O\n0.898944 0.263757 0.624497 O\n0.398944 0.736243 0.875503 O\n0.101056 0.736243 0.375503 O\n0.601056 0.263757 0.124497 O\n0.243621 0.508221 0.580826 O\n0.743621 0.491779 0.919174 O\n0.756379 0.491779 0.419174 O\n0.256379 0.508221 0.080826 O\n0.253075 0.998340 0.592168 O\n0.753075 0.001660 0.907832 O\n0.746925 0.001660 0.407832 O\n0.246925 0.998340 0.092168 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.4320841601989827,
"density_atomic": 0.06554615480459985,
"volume": 1342.5654069615139,
"volume_molar": 9.18763393207832,
"formula_full": "K12 Al8 Si16 O52",
"formula_reduced": "K3Al2Si4O13",
"formula_anonymous": "A2B3C4D13",
"energy": -654.7034560300001,
"energy_per_atom": -7.43981200034091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.97945603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.720000Z",
"spacegroup": 14
},
{
"id": "mp-1181028",
"created_at": "2022-09-04T14:39:42.885097Z",
"structure_string": "K6 Al6 Si6 O32\n1.0\n9.288513 0.000000 0.000000\n0.136549 9.301511 0.000000\n0.081871 0.055854 9.330855\nK Al Si O\n6 6 6 32\ndirect\n0.698076 0.326328 0.307369 K\n0.357629 0.328878 0.657797 K\n0.708771 0.675307 0.672624 K\n0.200992 0.825496 0.805972 K\n0.211505 0.184238 0.164311 K\n0.851304 0.830856 0.165226 K\n0.538012 0.253535 0.979941 Al\n0.521065 0.756539 0.995573 Al\n0.031026 0.501950 0.736093 Al\n0.026995 0.505543 0.236629 Al\n0.278170 0.998944 0.485898 Al\n0.774596 0.006602 0.492238 Al\n0.023561 0.256481 0.488770 Si\n0.031410 0.753066 0.484876 Si\n0.524187 0.003639 0.737151 Si\n0.531491 0.004604 0.236957 Si\n0.278592 0.504543 0.983611 Si\n0.780380 0.505993 0.990687 Si\n0.553731 0.152257 0.822840 O\n0.561012 0.857623 0.146809 O\n0.997436 0.351268 0.342311 O\n0.999316 0.654901 0.627425 O\n0.062814 0.354480 0.625182 O\n0.052665 0.659188 0.339250 O\n0.683233 0.364369 0.018556 O\n0.366861 0.651362 0.013467 O\n0.509598 0.144687 0.131667 O\n0.493090 0.867352 0.844298 O\n0.383941 0.364445 0.959460 O\n0.672823 0.645055 0.960481 O\n0.378967 0.029922 0.640639 O\n0.674151 0.033462 0.334694 O\n0.660137 0.960424 0.633466 O\n0.384226 0.992866 0.331477 O\n0.883610 0.488180 0.851378 O\n0.168503 0.468579 0.116511 O\n0.876089 0.163737 0.518353 O\n0.175321 0.845631 0.516867 O\n0.891881 0.860266 0.459212 O\n0.157924 0.145251 0.457239 O\n0.867865 0.537351 0.138746 O\n0.189329 0.530142 0.834103 O\n0.897190 0.871515 0.869666 O\n0.411541 0.643275 0.485685 O\n0.907264 0.122007 0.002436 O\n0.415866 0.591709 0.356784 O\n0.660227 0.351228 0.593992 O\n0.966232 0.128972 0.876191 O\n0.379274 0.458205 0.341958 O\n0.106722 0.124155 0.872035 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.218363481106025,
"density_atomic": 0.06202244268703413,
"volume": 806.15980012752,
"volume_molar": 9.709615582842781,
"formula_full": "K6 Al6 Si6 O32",
"formula_reduced": "K3Al3Si3O16",
"formula_anonymous": "A3B3C3D16",
"energy": -328.71316334,
"energy_per_atom": -6.5742632668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.71316334,
"band_gap": 0.0287,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.581000Z",
"spacegroup": 1
},
{
"id": "mp-1211755",
"created_at": "2022-09-04T14:48:03.553692Z",
"structure_string": "K2 Al4 Si8 O22\n1.0\n4.633696 2.638480 0.000000\n-4.633696 2.638480 0.000000\n0.000000 2.045236 20.656819\nK Al Si O\n2 4 8 22\ndirect\n0.900191 0.099809 0.250000 K\n0.099809 0.900191 0.750000 K\n0.631147 0.816609 0.000017 Al\n0.368853 0.183391 0.999983 Al\n0.183391 0.368853 0.499983 Al\n0.816609 0.631147 0.500017 Al\n0.533810 0.399545 0.366008 Si\n0.466190 0.600455 0.633992 Si\n0.600455 0.466190 0.133992 Si\n0.399545 0.533810 0.866008 Si\n0.298117 0.813051 0.134166 Si\n0.701883 0.186949 0.865834 Si\n0.186949 0.701883 0.365834 Si\n0.813051 0.298117 0.634166 Si\n0.395171 0.124160 0.168078 O\n0.604829 0.875840 0.831922 O\n0.875840 0.604829 0.331922 O\n0.124160 0.395171 0.668078 O\n0.474886 0.662960 0.167730 O\n0.525114 0.337040 0.832270 O\n0.337040 0.525114 0.332270 O\n0.662960 0.474886 0.667730 O\n0.417319 0.057452 0.349033 O\n0.582681 0.942548 0.650967 O\n0.942548 0.582681 0.150967 O\n0.057452 0.417319 0.849033 O\n0.529200 0.452272 0.443353 O\n0.470800 0.547728 0.556647 O\n0.547728 0.470800 0.056647 O\n0.452272 0.529200 0.943353 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.407259 0.899312 0.056471 O\n0.592741 0.100688 0.943529 O\n0.100688 0.592741 0.443529 O\n0.899312 0.407259 0.556471 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.5077331896647443,
"density_atomic": 0.0712734393588546,
"volume": 505.09699439006465,
"volume_molar": 8.449347771305277,
"formula_full": "K2 Al4 Si8 O22",
"formula_reduced": "KAl2Si4O11",
"formula_anonymous": "AB2C4D11",
"energy": -280.22995383999995,
"energy_per_atom": -7.784165384444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.11595384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.376000Z",
"spacegroup": 15
},
{
"id": "mp-1211834",
"created_at": "2022-09-04T14:45:28.105729Z",
"structure_string": "K2 Al4 Si8 O24\n1.0\n4.526354 2.602448 0.000000\n-4.526354 2.602448 0.000000\n0.000000 1.830026 20.069931\nK Al Si O\n2 4 8 24\ndirect\n0.900254 0.099746 0.750000 K\n0.099746 0.900254 0.250000 K\n0.674647 0.837629 0.500281 Al\n0.325353 0.162371 0.499719 Al\n0.162371 0.325353 0.999719 Al\n0.837629 0.674647 0.000281 Al\n0.535285 0.394170 0.867064 Si\n0.464715 0.605830 0.132936 Si\n0.605830 0.464715 0.632936 Si\n0.394170 0.535285 0.367064 Si\n0.290821 0.806644 0.632624 Si\n0.709179 0.193356 0.367376 Si\n0.193356 0.709179 0.867376 Si\n0.806644 0.290821 0.132624 Si\n0.373635 0.864450 0.553321 O\n0.626365 0.135550 0.446679 O\n0.135550 0.626365 0.946679 O\n0.864450 0.373635 0.053321 O\n0.923426 0.016856 0.950765 O\n0.076574 0.983144 0.049235 O\n0.983144 0.076574 0.549235 O\n0.016856 0.923426 0.450765 O\n0.417933 0.060729 0.841527 O\n0.582067 0.939271 0.158473 O\n0.939271 0.582067 0.658473 O\n0.060729 0.417933 0.341527 O\n0.396793 0.121351 0.668240 O\n0.603207 0.878649 0.331760 O\n0.878649 0.603207 0.831760 O\n0.121351 0.396793 0.168240 O\n0.474113 0.660227 0.668085 O\n0.525887 0.339773 0.331915 O\n0.339773 0.525887 0.831915 O\n0.660227 0.474113 0.168085 O\n0.529622 0.413895 0.946567 O\n0.470378 0.586105 0.053433 O\n0.586105 0.470378 0.553433 O\n0.413895 0.529622 0.446567 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.791234510484972,
"density_atomic": 0.0803668866596895,
"volume": 472.83155512679673,
"volume_molar": 7.4933110019559726,
"formula_full": "K2 Al4 Si8 O24",
"formula_reduced": "KAl2(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -297.40803377,
"energy_per_atom": -7.826527204473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.92003377,
"band_gap": 1.0188,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.222000Z",
"spacegroup": 15
},
{
"id": "mp-1223636",
"created_at": "2022-09-04T14:40:43.373785Z",
"structure_string": "K2 Al2 Si6 O16\n1.0\n7.221903 0.000000 0.000000\n-1.917686 7.708483 0.000000\n-2.031430 -3.730105 6.774704\nK Al Si O\n2 2 6 16\ndirect\n0.864190 0.712117 0.708578 K\n0.135810 0.287883 0.291422 K\n0.657931 0.167031 0.405762 Al\n0.342069 0.832969 0.594238 Al\n0.662407 0.404280 0.166536 Si\n0.337593 0.595720 0.833464 Si\n0.776596 0.802182 0.178529 Si\n0.780675 0.187598 0.807842 Si\n0.223404 0.197818 0.821471 Si\n0.219325 0.812402 0.192158 Si\n0.988358 0.826620 0.134212 O\n0.011642 0.173380 0.865788 O\n0.588938 0.703083 0.959658 O\n0.611455 0.965237 0.712498 O\n0.411062 0.296917 0.040342 O\n0.388545 0.034763 0.287502 O\n0.794583 0.017061 0.326809 O\n0.786887 0.332463 0.025488 O\n0.205417 0.982939 0.673191 O\n0.213113 0.667537 0.974512 O\n0.736104 0.646491 0.265512 O\n0.746176 0.285667 0.664685 O\n0.263896 0.353509 0.734488 O\n0.253824 0.714333 0.335315 O\n0.724029 0.361268 0.349889 O\n0.275971 0.638732 0.650111 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.4509283693093633,
"density_atomic": 0.068938599001754,
"volume": 377.1472060135496,
"volume_molar": 8.73551369943967,
"formula_full": "K2 Al2 Si6 O16",
"formula_reduced": "KAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -205.73288261,
"energy_per_atom": -7.912803177307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.74088261,
"band_gap": 4.9275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.169000Z",
"spacegroup": 2
},
{
"id": "mp-8355",
"created_at": "2022-09-04T14:41:12.696197Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n2.614499 -4.528446 0.000000\n2.614499 4.528446 0.000000\n0.000000 0.000000 8.859853\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.243144 K\n0.000000 0.000000 0.743144 K\n0.666667 0.333333 0.549533 Al\n0.333333 0.666667 0.049533 Al\n0.333333 0.666667 0.431584 Si\n0.666667 0.333333 0.931584 Si\n0.381890 0.985496 0.489710 O\n0.396394 0.381890 0.989710 O\n0.985496 0.603606 0.989710 O\n0.014504 0.396394 0.489710 O\n0.603606 0.618110 0.489710 O\n0.618110 0.014504 0.989710 O\n0.333333 0.666667 0.247208 O\n0.666667 0.333333 0.747208 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.503742337721559,
"density_atomic": 0.06673195532558789,
"volume": 209.7945419356205,
"volume_molar": 9.024373301543068,
"formula_full": "K2 Al2 Si2 O8",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -104.76271725,
"energy_per_atom": -7.483051232142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.26671725,
"band_gap": 4.5021,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.250000Z",
"spacegroup": 173
},
{
"id": "mp-9480",
"created_at": "2022-09-04T14:41:05.548371Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n2.614871 -4.529089 0.000000\n2.614871 4.529089 0.000000\n0.000000 0.000000 8.857714\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.753589 K\n0.000000 0.000000 0.253589 K\n0.333333 0.666667 0.059525 Al\n0.666667 0.333333 0.559525 Al\n0.666667 0.333333 0.941609 Si\n0.333333 0.666667 0.441609 Si\n0.666667 0.333333 0.757223 O\n0.333333 0.666667 0.257223 O\n0.382062 0.396537 0.499685 O\n0.603463 0.985525 0.499685 O\n0.014475 0.617938 0.499685 O\n0.396537 0.382062 0.999685 O\n0.617938 0.014475 0.999685 O\n0.985525 0.603463 0.999685 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.50363518156608,
"density_atomic": 0.06672909930495327,
"volume": 209.80352118975458,
"volume_molar": 9.02475954677389,
"formula_full": "K2 Al2 Si2 O8",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -104.7675327,
"energy_per_atom": -7.483395192857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.2715327,
"band_gap": 4.501,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.572000Z",
"spacegroup": 159
},
{
"id": "mp-697670",
"created_at": "2022-09-04T14:40:16.467744Z",
"structure_string": "K2 Al2 Si6 O16\n1.0\n7.325882 0.000000 0.000000\n-1.802067 7.509585 0.000000\n-2.003378 -3.694645 6.839136\nK Al Si O\n2 2 6 16\ndirect\n0.862661 0.709448 0.724195 K\n0.137339 0.290552 0.275805 K\n0.782970 0.177857 0.800362 Al\n0.217030 0.822143 0.199638 Al\n0.767883 0.807432 0.170666 Si\n0.232117 0.192568 0.829334 Si\n0.659795 0.407126 0.165855 Si\n0.340205 0.592874 0.834145 Si\n0.648023 0.176657 0.405448 Si\n0.351977 0.823343 0.594552 Si\n0.017763 0.146028 0.855175 O\n0.982237 0.853972 0.144825 O\n0.713027 0.366027 0.355003 O\n0.286973 0.633973 0.644997 O\n0.779661 0.325625 0.029233 O\n0.220339 0.674375 0.970767 O\n0.759162 0.022811 0.309157 O\n0.240838 0.977189 0.690843 O\n0.748088 0.282973 0.641679 O\n0.251912 0.717027 0.358321 O\n0.731196 0.655399 0.266767 O\n0.268804 0.344601 0.733233 O\n0.595801 0.933820 0.688423 O\n0.404199 0.066180 0.311577 O\n0.588030 0.697029 0.951241 O\n0.411970 0.302971 0.048759 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.456769529306627,
"density_atomic": 0.0691028964948178,
"volume": 376.2505092959426,
"volume_molar": 8.714744338468673,
"formula_full": "K2 Al2 Si6 O16",
"formula_reduced": "KAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -205.84192028,
"energy_per_atom": -7.916996933846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.84992028,
"band_gap": 4.924300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.449000Z",
"spacegroup": 2
},
{
"id": "mp-1223541",
"created_at": "2022-09-04T14:43:13.942385Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n-2.612463 -4.517513 -0.017728\n-2.633420 4.529924 0.028968\n0.018846 -0.045991 -8.849220\nK Al Si O\n2 2 2 8\ndirect\n0.003126 0.002593 0.258919 K\n0.001937 0.999462 0.759050 K\n0.339679 0.670436 0.453193 Al\n0.674810 0.336433 0.953071 Al\n0.341228 0.671963 0.071184 Si\n0.673030 0.335189 0.570815 Si\n0.605277 0.985882 0.007395 O\n0.016425 0.618883 0.020255 O\n0.388405 0.401115 0.011094 O\n0.400029 0.015226 0.517685 O\n0.986815 0.383472 0.502949 O\n0.618213 0.602948 0.518249 O\n0.356966 0.684669 0.255309 O\n0.691157 0.341129 0.755433 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.501385586957743,
"density_atomic": 0.06666914111970292,
"volume": 209.99220576223294,
"volume_molar": 9.032875868593214,
"formula_full": "K2 Al2 Si2 O8",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -104.75774038,
"energy_per_atom": -7.4826957414285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.26174038,
"band_gap": 4.5177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.654000Z",
"spacegroup": 1
},
{
"id": "mp-680374",
"created_at": "2022-09-04T14:40:41.621572Z",
"structure_string": "K24 Al24 Si24 O96\n1.0\n9.150018 -15.848296 0.000000\n9.150018 15.848296 0.000000\n0.000000 0.000000 8.552557\nK Al Si O\n24 24 24 96\ndirect\n0.472833 0.477498 0.991754 K\n0.000000 0.000000 0.486313 K\n0.667512 0.862680 0.995590 K\n0.332488 0.137320 0.495590 K\n0.146001 0.333503 0.494579 K\n0.862680 0.195169 0.495590 K\n0.666667 0.333333 0.505163 K\n0.527167 0.522502 0.491754 K\n0.333333 0.666667 0.005163 K\n0.195169 0.332488 0.995590 K\n0.853999 0.666497 0.994579 K\n0.333333 0.666667 0.504695 K\n0.000000 0.000000 0.986313 K\n0.995335 0.472833 0.491754 K\n0.137320 0.804831 0.995590 K\n0.804831 0.667512 0.495590 K\n0.522502 0.995335 0.991754 K\n0.004665 0.527167 0.991754 K\n0.187502 0.853999 0.494579 K\n0.477498 0.004665 0.491754 K\n0.666497 0.812498 0.494579 K\n0.666667 0.333333 0.004695 K\n0.812498 0.146001 0.994579 K\n0.333503 0.187502 0.994579 K\n0.491537 0.836124 0.296009 Al\n0.323877 0.825294 0.795974 Al\n0.007888 0.169781 0.811293 Al\n0.163876 0.655413 0.296009 Al\n0.999802 0.331737 0.183852 Al\n0.169781 0.161892 0.311293 Al\n0.161892 0.992112 0.811293 Al\n0.000198 0.668263 0.683852 Al\n0.668065 0.999802 0.683852 Al\n0.344587 0.508463 0.296009 Al\n0.830219 0.838108 0.811293 Al\n0.498583 0.323877 0.295974 Al\n0.331737 0.331935 0.683852 Al\n0.992112 0.830219 0.311293 Al\n0.668263 0.668065 0.183852 Al\n0.676123 0.174706 0.295974 Al\n0.825294 0.501417 0.295974 Al\n0.836124 0.344587 0.796009 Al\n0.331935 0.000198 0.183852 Al\n0.838108 0.007888 0.311293 Al\n0.501417 0.676123 0.795974 Al\n0.508463 0.163876 0.796009 Al\n0.174706 0.498583 0.795974 Al\n0.655413 0.491537 0.796009 Al\n0.334398 0.334872 0.293686 Si\n0.322291 0.826342 0.177961 Si\n0.505778 0.163670 0.177996 Si\n0.826342 0.504051 0.677961 Si\n0.991288 0.831807 0.694378 Si\n0.831807 0.840519 0.194378 Si\n0.173658 0.495949 0.177961 Si\n0.657891 0.494222 0.177996 Si\n0.665602 0.665128 0.793686 Si\n0.168193 0.159481 0.694378 Si\n0.840519 0.008712 0.694378 Si\n0.504051 0.677709 0.177961 Si\n0.000474 0.665602 0.293686 Si\n0.334872 0.000474 0.793686 Si\n0.999526 0.334398 0.793686 Si\n0.836330 0.342109 0.177996 Si\n0.494222 0.836330 0.677996 Si\n0.008712 0.168193 0.194378 Si\n0.342109 0.505778 0.677996 Si\n0.495949 0.322291 0.677961 Si\n0.665128 0.999526 0.293686 Si\n0.163670 0.657891 0.677996 Si\n0.677709 0.173658 0.677961 Si\n0.159481 0.991288 0.194378 Si\n0.037527 0.184122 0.010163 O\n0.093357 0.687838 0.224947 O\n0.359152 0.929972 0.733170 O\n0.976190 0.735088 0.225042 O\n0.931147 0.867236 0.217541 O\n0.330132 0.334999 0.481951 O\n0.241197 0.474795 0.684958 O\n0.395727 0.595198 0.772944 O\n0.433049 0.074361 0.256659 O\n0.815878 0.853405 0.010163 O\n0.404802 0.800529 0.772944 O\n0.736618 0.467354 0.771604 O\n0.184122 0.146595 0.510163 O\n0.735088 0.758898 0.725042 O\n0.604273 0.404802 0.272944 O\n0.995133 0.330132 0.981951 O\n0.669868 0.665001 0.981951 O\n0.190263 0.483415 0.993893 O\n0.132764 0.063911 0.217541 O\n0.897962 0.595038 0.752723 O\n0.971624 0.229504 0.251137 O\n0.063911 0.931147 0.717541 O\n0.850798 0.373144 0.995090 O\n0.867236 0.936089 0.717541 O\n0.766402 0.241197 0.184958 O\n0.229504 0.257880 0.751137 O\n0.269264 0.736618 0.271604 O\n0.257880 0.028376 0.251137 O\n0.074361 0.641312 0.756659 O\n0.429180 0.359152 0.233170 O\n0.146595 0.962473 0.010163 O\n0.962473 0.815878 0.510163 O\n0.358688 0.433049 0.756659 O\n0.929972 0.570820 0.233170 O\n0.467354 0.730736 0.271604 O\n0.595038 0.697076 0.252723 O\n0.241102 0.976190 0.725042 O\n0.525205 0.766402 0.684958 O\n0.474795 0.233598 0.184958 O\n0.404962 0.302924 0.752723 O\n0.264912 0.241102 0.225042 O\n0.302924 0.897962 0.252723 O\n0.312162 0.405519 0.224947 O\n0.906643 0.312162 0.724947 O\n0.570820 0.640848 0.733170 O\n0.068853 0.132764 0.717541 O\n0.199471 0.604273 0.772944 O\n0.373144 0.522346 0.495090 O\n0.099530 0.907598 0.299994 O\n0.140616 0.564096 0.189123 O\n0.092402 0.191932 0.299994 O\n0.730736 0.263382 0.771604 O\n0.522346 0.149202 0.995090 O\n0.023810 0.264912 0.725042 O\n0.800529 0.395727 0.272944 O\n0.925639 0.358688 0.256659 O\n0.070028 0.429180 0.733170 O\n0.758898 0.023810 0.225042 O\n0.293152 0.809737 0.993893 O\n0.483415 0.293152 0.493893 O\n0.477654 0.850798 0.495090 O\n0.936089 0.068853 0.217541 O\n0.859384 0.435904 0.689123 O\n0.004867 0.669868 0.481951 O\n0.516585 0.706848 0.993893 O\n0.576520 0.140616 0.689123 O\n0.149202 0.626856 0.495090 O\n0.102038 0.404962 0.252723 O\n0.706848 0.190263 0.493893 O\n0.435904 0.576520 0.189123 O\n0.665001 0.995133 0.481951 O\n0.900470 0.092402 0.799994 O\n0.809737 0.516585 0.493893 O\n0.687838 0.594481 0.724947 O\n0.853405 0.037527 0.510163 O\n0.191932 0.099530 0.799994 O\n0.697076 0.102038 0.752723 O\n0.334999 0.004867 0.981951 O\n0.028376 0.770496 0.751137 O\n0.758803 0.525205 0.184958 O\n0.641312 0.566951 0.256659 O\n0.907598 0.808068 0.799994 O\n0.423480 0.859384 0.189123 O\n0.742120 0.971624 0.751137 O\n0.564096 0.423480 0.689123 O\n0.233598 0.758803 0.684958 O\n0.770496 0.742120 0.251137 O\n0.566951 0.925639 0.756659 O\n0.808068 0.900470 0.299994 O\n0.594481 0.906643 0.224947 O\n0.595198 0.199471 0.272944 O\n0.626856 0.477654 0.995090 O\n0.532646 0.269264 0.771604 O\n0.263382 0.532646 0.271604 O\n0.405519 0.093357 0.724947 O\n0.640848 0.070028 0.233170 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.5411749714201295,
"density_atomic": 0.06772964298779566,
"volume": 2480.4501041039334,
"volume_molar": 8.891440282780085,
"formula_full": "K24 Al24 Si24 O96",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1257.51647994,
"energy_per_atom": -7.4852171425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.56447994,
"band_gap": 4.6996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.950000Z",
"spacegroup": 173
},
{
"id": "mp-1198051",
"created_at": "2022-09-04T14:39:32.275656Z",
"structure_string": "K8 Al8 Si8 O36\n1.0\n9.561998 0.000000 0.000000\n0.000000 9.663561 0.000000\n0.000000 0.000000 10.009270\nK Al Si O\n8 8 8 36\ndirect\n0.698524 0.741983 0.136133 K\n0.801476 0.258017 0.636133 K\n0.198524 0.758017 0.863867 K\n0.301476 0.241983 0.363867 K\n0.976270 0.954390 0.370168 K\n0.523730 0.045610 0.870168 K\n0.476270 0.545610 0.629832 K\n0.023730 0.454390 0.129832 K\n0.380146 0.896856 0.197114 Al\n0.119854 0.103144 0.697114 Al\n0.880146 0.603144 0.802886 Al\n0.619854 0.396856 0.302886 Al\n0.129950 0.630306 0.470565 Al\n0.370050 0.369694 0.970565 Al\n0.629950 0.869694 0.529435 Al\n0.870050 0.130306 0.029435 Al\n0.647979 0.070782 0.268622 Si\n0.852021 0.929218 0.768622 Si\n0.147979 0.429218 0.731378 Si\n0.352021 0.570782 0.231378 Si\n0.299091 0.914932 0.502027 Si\n0.200909 0.085068 0.002027 Si\n0.799091 0.585068 0.497973 Si\n0.700909 0.414932 0.997973 Si\n0.681982 0.704417 0.472495 O\n0.818018 0.295583 0.972495 O\n0.181982 0.795583 0.527505 O\n0.318018 0.204417 0.027505 O\n0.449211 0.868067 0.561826 O\n0.050789 0.131933 0.061826 O\n0.949211 0.631933 0.438174 O\n0.550789 0.368067 0.938174 O\n0.704243 0.912674 0.686064 O\n0.795757 0.087326 0.186064 O\n0.204243 0.587326 0.313936 O\n0.295757 0.412674 0.813936 O\n0.758991 0.561102 0.930100 O\n0.741009 0.438898 0.430100 O\n0.258991 0.938898 0.069900 O\n0.241009 0.061102 0.569900 O\n0.303519 0.956535 0.343867 O\n0.196481 0.043465 0.843867 O\n0.803519 0.543465 0.656133 O\n0.696481 0.456535 0.156133 O\n0.457718 0.480456 0.327565 O\n0.042282 0.519544 0.827565 O\n0.957718 0.019544 0.672435 O\n0.542282 0.980456 0.172435 O\n0.419705 0.720469 0.193126 O\n0.080295 0.279531 0.693126 O\n0.919705 0.779531 0.806874 O\n0.580295 0.220469 0.306874 O\n0.314234 0.486885 0.093858 O\n0.185766 0.513115 0.593858 O\n0.814234 0.013115 0.906142 O\n0.685766 0.986885 0.406142 O\n0.059715 0.778711 0.133489 O\n0.440285 0.221289 0.633489 O\n0.559715 0.721289 0.866511 O\n0.940285 0.278711 0.366511 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.386625183863479,
"density_atomic": 0.06487285405123079,
"volume": 924.8860849041318,
"volume_molar": 9.282990317096656,
"formula_full": "K8 Al8 Si8 O36",
"formula_reduced": "K2Al2Si2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -430.63949102,
"energy_per_atom": -7.177324850333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.90749102,
"band_gap": 0.5306000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.076000Z",
"spacegroup": 19
},
{
"id": "mp-1223613",
"created_at": "2022-09-04T14:39:32.370230Z",
"structure_string": "K2 Al2 Si6 O16\n1.0\n6.661238 4.363738 0.000000\n-6.661238 4.363738 0.000000\n0.000000 3.160264 6.502721\nK Al Si O\n2 2 6 16\ndirect\n0.282414 0.294666 0.861287 K\n0.705334 0.717586 0.138713 K\n0.592694 0.828195 0.656743 Al\n0.171805 0.407306 0.343257 Al\n0.834198 0.595856 0.654698 Si\n0.404144 0.165802 0.345302 Si\n0.829856 0.199540 0.774151 Si\n0.196596 0.820459 0.778431 Si\n0.179541 0.803404 0.221569 Si\n0.800460 0.170144 0.225849 Si\n0.846823 0.153177 0.000000 O\n0.147243 0.852757 0.000000 O\n0.646974 0.632605 0.715785 O\n0.367395 0.353026 0.284215 O\n0.741150 0.355170 0.737266 O\n0.332509 0.717182 0.751454 O\n0.282818 0.667491 0.248546 O\n0.644830 0.258850 0.262734 O\n0.053917 0.303530 0.610674 O\n0.303638 0.043794 0.597215 O\n0.956206 0.696362 0.402785 O\n0.696470 0.946083 0.389326 O\n0.681292 0.988908 0.778666 O\n0.979720 0.689123 0.772274 O\n0.310877 0.020280 0.227726 O\n0.011092 0.318708 0.221334 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.4451346408094228,
"density_atomic": 0.068775635640285,
"volume": 378.0408535369556,
"volume_molar": 8.756212434731117,
"formula_full": "K2 Al2 Si6 O16",
"formula_reduced": "KAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -205.66123023,
"energy_per_atom": -7.910047316538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.66923023,
"band_gap": 4.7471000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.009000Z",
"spacegroup": 5
}
]
}