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_stable&page=85",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=83",
"results": [
{
"id": "mp-1234484",
"created_at": "2022-09-04T14:44:11.349759Z",
"structure_string": "Ba3 Ca1 Ti3 O8\n1.0\n6.063217 -0.054132 0.040926\n-3.076813 5.080285 0.066092\n0.054144 0.116546 7.414060\nBa Ca Ti O\n3 1 3 8\ndirect\n0.086352 0.012385 0.066367 Ba\n0.246837 0.654006 0.600573 Ba\n0.666883 0.333251 0.332987 Ba\n0.666750 0.833506 0.833429 Ca\n0.989807 0.020162 0.509600 Ti\n0.343565 0.646460 0.157152 Ti\n0.665458 0.332770 0.832695 Ti\n0.032505 0.514286 0.006891 O\n0.166626 0.333140 0.333441 O\n0.509822 0.008201 0.010279 O\n0.666162 0.833204 0.333298 O\n0.301982 0.152983 0.660296 O\n0.515145 0.488509 0.016135 O\n0.823690 0.658843 0.656353 O\n0.818413 0.178295 0.650537 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ba-Ca-O-Ti",
"density": 5.292092397020575,
"density_atomic": 0.0660598970493072,
"volume": 227.0666572308458,
"volume_molar": 9.116182478312169,
"formula_full": "Ba3 Ca1 Ti3 O8",
"formula_reduced": "Ba3CaTi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -113.32971546,
"energy_per_atom": -7.555314364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.83371546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8611727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.023000Z",
"spacegroup": 2
},
{
"id": "mp-1272824",
"created_at": "2022-09-04T14:44:11.379433Z",
"structure_string": "K4 Co4 O8\n1.0\n-1.878156 -6.235558 -0.006514\n6.468076 -0.302312 0.477199\n1.412420 -2.135294 6.432521\nK Co O\n4 4 8\ndirect\n0.732191 0.652369 0.731289 K\n0.232243 0.652469 0.731245 K\n0.267761 0.347544 0.268754 K\n0.767812 0.347635 0.268713 K\n0.922361 0.892340 0.206911 Co\n0.577638 0.107659 0.793090 Co\n0.422407 0.892476 0.206883 Co\n0.077593 0.107523 0.793116 Co\n0.043657 0.206171 0.028130 O\n0.543643 0.206093 0.028117 O\n0.956356 0.793907 0.971884 O\n0.456343 0.793829 0.971870 O\n0.881304 0.181363 0.650071 O\n0.381411 0.181381 0.650077 O\n0.118585 0.818607 0.349922 O\n0.618695 0.818635 0.349929 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Co",
"O"
],
"chemical_system": "Co-K-O",
"density": 3.359847072693531,
"density_atomic": 0.06224233209907476,
"volume": 257.0597768498112,
"volume_molar": 9.675313499523453,
"formula_full": "K4 Co4 O8",
"formula_reduced": "KCoO2",
"formula_anonymous": "ABC2",
"energy": -95.53276635,
"energy_per_atom": -5.970797896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.48476635,
"band_gap": 0.5208999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.544000Z",
"spacegroup": 2
},
{
"id": "mp-864791",
"created_at": "2022-09-04T14:44:11.483526Z",
"structure_string": "Pa1 Ag1 Te2\n1.0\n0.000000 3.722593 3.722593\n3.722593 0.000000 3.722593\n3.722593 3.722593 0.000000\nPa Ag Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Ag",
"Te"
],
"chemical_system": "Ag-Pa-Te",
"density": 9.561916956784371,
"density_atomic": 0.03876977910610265,
"volume": 103.1731439339145,
"volume_molar": 15.533079885544332,
"formula_full": "Pa1 Ag1 Te2",
"formula_reduced": "PaAgTe2",
"formula_anonymous": "ABC2",
"energy": -20.98334918,
"energy_per_atom": -5.245837295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.13934918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.100000Z",
"spacegroup": 225
},
{
"id": "mp-1195622",
"created_at": "2022-09-04T14:44:11.494320Z",
"structure_string": "Rb8 Th4 As8 O32\n1.0\n11.598219 0.000000 0.000000\n0.000000 8.182694 0.000000\n0.000000 4.643285 9.151021\nRb Th As O\n8 4 8 32\ndirect\n0.625338 0.149321 0.451102 Rb\n0.874662 0.149321 0.951102 Rb\n0.374662 0.850679 0.548898 Rb\n0.125338 0.850679 0.048898 Rb\n0.614871 0.335673 0.043710 Rb\n0.885129 0.335673 0.543710 Rb\n0.385129 0.664327 0.956290 Rb\n0.114871 0.664327 0.456290 Rb\n0.639082 0.743833 0.278868 Th\n0.860918 0.743833 0.778868 Th\n0.360918 0.256167 0.721132 Th\n0.139082 0.256167 0.221132 Th\n0.638618 0.935154 0.852707 As\n0.861382 0.935154 0.352707 As\n0.361382 0.064846 0.147293 As\n0.138618 0.064846 0.647293 As\n0.632144 0.537849 0.633895 As\n0.867856 0.537849 0.133895 As\n0.367856 0.462151 0.366105 As\n0.132144 0.462151 0.866105 As\n0.514221 0.036037 0.760702 O\n0.985779 0.036037 0.260702 O\n0.485779 0.963963 0.239298 O\n0.014221 0.963963 0.739298 O\n0.653495 0.716959 0.868395 O\n0.846505 0.716959 0.368395 O\n0.346505 0.283041 0.131605 O\n0.153495 0.283041 0.631605 O\n0.760149 0.034094 0.750061 O\n0.739851 0.034094 0.250061 O\n0.239851 0.965906 0.249939 O\n0.260149 0.965906 0.749939 O\n0.645073 0.453379 0.507614 O\n0.854927 0.453379 0.007614 O\n0.354927 0.546621 0.492386 O\n0.145073 0.546621 0.992386 O\n0.606239 0.764890 0.513392 O\n0.893761 0.764890 0.013392 O\n0.393761 0.235110 0.486608 O\n0.106239 0.235110 0.986608 O\n0.642566 0.932734 0.021568 O\n0.857434 0.932734 0.521568 O\n0.357434 0.067266 0.978432 O\n0.142566 0.067266 0.478432 O\n0.518422 0.431144 0.751027 O\n0.981578 0.431144 0.251027 O\n0.481578 0.568856 0.248973 O\n0.018422 0.568856 0.748973 O\n0.757936 0.512568 0.730265 O\n0.742064 0.512568 0.230265 O\n0.242064 0.487432 0.269735 O\n0.257936 0.487432 0.769735 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Th",
"As",
"O"
],
"chemical_system": "As-O-Rb-Th",
"density": 5.206899095626624,
"density_atomic": 0.05987508957194642,
"volume": 868.4746924264114,
"volume_molar": 10.05784008517222,
"formula_full": "Rb8 Th4 As8 O32",
"formula_reduced": "Rb2Th(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -364.22084194,
"energy_per_atom": -7.004246960384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.23684194,
"band_gap": 3.9186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.374000Z",
"spacegroup": 14
},
{
"id": "mp-1215317",
"created_at": "2022-09-04T14:44:11.876293Z",
"structure_string": "Zr4 Al4 Os4\n1.0\n2.677432 -4.571266 0.000000\n2.677432 4.571266 0.000000\n0.000000 0.000000 8.436538\nZr Al Os\n4 4 4\ndirect\n0.335194 0.664806 0.201932 Zr\n0.672991 0.327009 0.320673 Zr\n0.672991 0.327009 0.679327 Zr\n0.335194 0.664806 0.798068 Zr\n0.994673 0.005327 0.250569 Al\n0.994673 0.005327 0.749431 Al\n0.828937 0.656538 0.000000 Al\n0.343462 0.171063 0.000000 Al\n0.830374 0.169626 0.000000 Os\n0.167270 0.339815 0.500000 Os\n0.660185 0.832730 0.500000 Os\n0.164040 0.835960 0.500000 Os\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Os"
],
"chemical_system": "Al-Os-Zr",
"density": 9.920288344883275,
"density_atomic": 0.0581074798492626,
"volume": 206.51386071344623,
"volume_molar": 10.36379615089506,
"formula_full": "Zr4 Al4 Os4",
"formula_reduced": "ZrAlOs",
"formula_anonymous": "ABC",
"energy": -100.26226162,
"energy_per_atom": -8.355188468333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.26226162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.600000Z",
"spacegroup": 38
},
{
"id": "mp-777817",
"created_at": "2022-09-04T14:44:10.992554Z",
"structure_string": "Li8 Mn8 S12 O48\n1.0\n8.770329 0.000000 0.000000\n0.000000 9.023850 0.000000\n0.000000 0.000000 12.605766\nLi Mn S O\n8 8 12 48\ndirect\n0.215927 0.277744 0.181218 Li\n0.784073 0.777744 0.181218 Li\n0.284073 0.777744 0.318782 Li\n0.715927 0.277744 0.318782 Li\n0.284073 0.722256 0.681218 Li\n0.715927 0.222256 0.681218 Li\n0.215927 0.222256 0.818782 Li\n0.784073 0.722256 0.818782 Li\n0.252468 0.958943 0.109238 Mn\n0.747532 0.458943 0.109238 Mn\n0.752468 0.958943 0.390762 Mn\n0.247532 0.458943 0.390762 Mn\n0.247532 0.041057 0.609238 Mn\n0.752468 0.541057 0.609238 Mn\n0.252468 0.541057 0.890762 Mn\n0.747532 0.041057 0.890762 Mn\n0.452677 0.250000 0.000000 S\n0.547323 0.750000 0.000000 S\n0.102360 0.605715 0.147519 S\n0.897640 0.105715 0.147519 S\n0.397640 0.105715 0.352481 S\n0.602360 0.605715 0.352481 S\n0.047323 0.750000 0.500000 S\n0.952677 0.250000 0.500000 S\n0.397640 0.394285 0.647519 S\n0.602360 0.894285 0.647519 S\n0.102360 0.894285 0.852481 S\n0.897640 0.394285 0.852481 S\n0.136055 0.578610 0.035462 O\n0.863945 0.078610 0.035462 O\n0.544721 0.361898 0.055070 O\n0.455279 0.861898 0.055070 O\n0.351233 0.176759 0.080209 O\n0.648767 0.676759 0.080209 O\n0.066705 0.114328 0.163005 O\n0.933295 0.614328 0.163005 O\n0.171657 0.749009 0.183497 O\n0.828343 0.249009 0.183497 O\n0.835383 0.982635 0.214441 O\n0.164617 0.482635 0.214441 O\n0.335383 0.982635 0.285559 O\n0.664617 0.482635 0.285559 O\n0.671657 0.749009 0.316503 O\n0.328343 0.249009 0.316503 O\n0.433295 0.614328 0.336995 O\n0.566705 0.114328 0.336995 O\n0.148767 0.676759 0.419791 O\n0.851233 0.176759 0.419791 O\n0.044721 0.361898 0.444930 O\n0.955279 0.861898 0.444930 O\n0.636055 0.578610 0.464538 O\n0.363945 0.078610 0.464538 O\n0.363945 0.421390 0.535462 O\n0.636055 0.921390 0.535462 O\n0.044721 0.138102 0.555070 O\n0.955279 0.638102 0.555070 O\n0.148767 0.823241 0.580209 O\n0.851233 0.323241 0.580209 O\n0.433295 0.885672 0.663005 O\n0.566705 0.385672 0.663005 O\n0.328343 0.250991 0.683497 O\n0.671657 0.750991 0.683497 O\n0.335383 0.517365 0.714441 O\n0.664617 0.017365 0.714441 O\n0.164617 0.017365 0.785559 O\n0.835383 0.517365 0.785559 O\n0.171657 0.750991 0.816503 O\n0.828343 0.250991 0.816503 O\n0.066705 0.385672 0.836995 O\n0.933295 0.885672 0.836995 O\n0.351233 0.323241 0.919791 O\n0.648767 0.823241 0.919791 O\n0.455279 0.638102 0.944930 O\n0.544721 0.138102 0.944930 O\n0.136055 0.921390 0.964538 O\n0.863945 0.421390 0.964538 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.742661871935276,
"density_atomic": 0.07617923345615993,
"volume": 997.6472137086668,
"volume_molar": 7.905226249704465,
"formula_full": "Li8 Mn8 S12 O48",
"formula_reduced": "Li2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -538.50035323,
"energy_per_atom": -7.085530963552631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.18035323,
"band_gap": 4.6747000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9994095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.964000Z",
"spacegroup": 60
},
{
"id": "mp-16317",
"created_at": "2022-09-04T14:44:10.993500Z",
"structure_string": "Si5 Pt12\n1.0\n-4.800742 4.800742 2.791858\n4.800742 -4.800742 2.791858\n4.800742 4.800742 -2.791858\nSi Pt\n5 12\ndirect\n0.804081 0.422409 0.226490 Si\n0.422409 0.195919 0.618328 Si\n0.577591 0.804081 0.381672 Si\n0.195919 0.577591 0.773510 Si\n0.000000 0.000000 0.000000 Si\n0.575407 0.628169 0.703724 Pt\n0.924445 0.871683 0.296276 Pt\n0.628169 0.924445 0.052763 Pt\n0.128317 0.424593 0.052763 Pt\n0.424593 0.371831 0.296276 Pt\n0.075555 0.128317 0.703724 Pt\n0.371831 0.075555 0.947237 Pt\n0.871683 0.575407 0.947237 Pt\n0.633001 0.055854 0.688855 Pt\n0.055854 0.366999 0.422853 Pt\n0.944146 0.633001 0.577147 Pt\n0.366999 0.944146 0.311145 Pt\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Si",
"Pt"
],
"chemical_system": "Pt-Si",
"density": 16.009657392499452,
"density_atomic": 0.06605091997335874,
"volume": 257.3771872800084,
"volume_molar": 9.117421471841718,
"formula_full": "Si5 Pt12",
"formula_reduced": "Si5Pt12",
"formula_anonymous": "A5B12",
"energy": -109.43225899,
"energy_per_atom": -6.437191705294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.43225899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.641000Z",
"spacegroup": 87
},
{
"id": "mp-1228948",
"created_at": "2022-09-04T14:44:10.994922Z",
"structure_string": "Al1 Ga1 P2 O8\n1.0\n3.553967 3.588599 0.000000\n-3.553967 3.588599 0.000000\n0.000000 0.035672 7.075574\nAl Ga P O\n1 1 2 8\ndirect\n0.808120 0.191880 0.500000 Al\n0.197433 0.802567 0.000000 Ga\n0.693538 0.692975 0.254246 P\n0.307025 0.306462 0.745754 P\n0.849541 0.766227 0.073504 O\n0.771762 0.864059 0.424303 O\n0.135941 0.228238 0.575697 O\n0.233773 0.150459 0.926496 O\n0.743472 0.401451 0.307063 O\n0.395620 0.734775 0.211921 O\n0.265225 0.604380 0.788079 O\n0.598549 0.256528 0.692937 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Ga",
"P",
"O"
],
"chemical_system": "Al-Ga-O-P",
"density": 2.6373447293959957,
"density_atomic": 0.06648922185893053,
"volume": 180.48037959385766,
"volume_molar": 9.057318752770355,
"formula_full": "Al1 Ga1 P2 O8",
"formula_reduced": "AlGa(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -91.39178004,
"energy_per_atom": -7.61598167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.89578004,
"band_gap": 4.8858,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.107000Z",
"spacegroup": 5
},
{
"id": "mp-1073294",
"created_at": "2022-09-04T14:44:11.001481Z",
"structure_string": "Mg4 Si8\n1.0\n1.902561 5.051032 0.000000\n-1.902561 5.051032 0.000000\n0.000000 4.032707 11.677746\nMg Si\n4 8\ndirect\n0.369564 0.369564 0.170438 Mg\n0.630436 0.630436 0.829562 Mg\n0.179062 0.179062 0.611610 Mg\n0.820938 0.820938 0.388390 Mg\n0.319958 0.319958 0.881443 Si\n0.680042 0.680042 0.118557 Si\n0.544992 0.544992 0.315817 Si\n0.455008 0.455008 0.684183 Si\n0.092911 0.092911 0.038693 Si\n0.907089 0.907089 0.961307 Si\n0.896200 0.896200 0.587262 Si\n0.103800 0.103800 0.412738 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3815940704203986,
"density_atomic": 0.05346548559897131,
"volume": 224.4438606619685,
"volume_molar": 11.263604346868343,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.91438703,
"energy_per_atom": -3.9928655858333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.48238703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.604000Z",
"spacegroup": 12
},
{
"id": "mp-1238430",
"created_at": "2022-09-04T14:44:11.008779Z",
"structure_string": "Rb8 C16 N24\n1.0\n5.094278 7.013327 0.000000\n-5.094278 7.013327 0.000000\n0.000000 6.604008 13.047832\nRb C N\n8 16 24\ndirect\n0.840030 0.828504 0.370819 Rb\n0.171496 0.159970 0.129181 Rb\n0.159970 0.171496 0.629181 Rb\n0.828504 0.840030 0.870819 Rb\n0.661482 0.300812 0.086117 Rb\n0.699188 0.338518 0.413883 Rb\n0.338518 0.699188 0.913883 Rb\n0.300812 0.661482 0.586117 Rb\n0.931768 0.842080 0.109243 C\n0.157920 0.068232 0.390757 C\n0.068232 0.157920 0.890757 C\n0.842080 0.931768 0.609243 C\n0.892750 0.583683 0.123300 C\n0.416317 0.107250 0.376700 C\n0.107250 0.416317 0.876700 C\n0.583683 0.892750 0.623300 C\n0.192652 0.512842 0.382240 C\n0.487158 0.807348 0.117760 C\n0.807348 0.487158 0.617760 C\n0.512842 0.192652 0.882240 C\n0.219060 0.482977 0.226423 C\n0.517023 0.780940 0.273577 C\n0.780940 0.517023 0.773577 C\n0.482977 0.219060 0.726423 C\n0.928824 0.953597 0.138661 N\n0.046403 0.071176 0.361339 N\n0.071176 0.046403 0.861339 N\n0.953597 0.928824 0.638661 N\n0.940385 0.727151 0.068820 N\n0.272849 0.059615 0.431180 N\n0.059615 0.272849 0.931180 N\n0.727151 0.940385 0.568820 N\n0.852779 0.450640 0.164935 N\n0.549360 0.147221 0.335065 N\n0.147221 0.549360 0.835065 N\n0.450640 0.852779 0.664935 N\n0.228787 0.499397 0.455878 N\n0.500603 0.771213 0.044122 N\n0.771213 0.500603 0.544122 N\n0.499397 0.228787 0.955878 N\n0.135182 0.538673 0.305979 N\n0.461327 0.864818 0.194021 N\n0.864818 0.461327 0.694021 N\n0.538673 0.135182 0.805979 N\n0.282909 0.438120 0.151135 N\n0.561880 0.717091 0.348865 N\n0.717091 0.561880 0.848865 N\n0.438120 0.282909 0.651135 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"C",
"N"
],
"chemical_system": "C-N-Rb",
"density": 2.1587546920000107,
"density_atomic": 0.051483273803101776,
"volume": 932.3416413566941,
"volume_molar": 11.697276251373854,
"formula_full": "Rb8 C16 N24",
"formula_reduced": "RbC2N3",
"formula_anonymous": "AB2C3",
"energy": -368.07220496,
"energy_per_atom": -7.668170936666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.40820496,
"band_gap": 4.2029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.565000Z",
"spacegroup": 15
},
{
"id": "mp-1101467",
"created_at": "2022-09-04T14:44:11.011302Z",
"structure_string": "Sn4 P16 O44\n1.0\n23.196933 0.000000 0.000000\n0.000000 5.956221 0.000000\n0.000000 2.384907 7.575343\nSn P O\n4 16 44\ndirect\n0.886817 0.993843 0.874419 Sn\n0.613183 0.993843 0.374419 Sn\n0.386817 0.006157 0.625581 Sn\n0.113183 0.006157 0.125581 Sn\n0.573316 0.672332 0.835138 P\n0.200772 0.595150 0.957291 P\n0.179400 0.653764 0.564003 P\n0.969845 0.589429 0.702153 P\n0.926684 0.672332 0.335138 P\n0.299228 0.595150 0.457291 P\n0.469845 0.410571 0.797847 P\n0.679400 0.346236 0.935997 P\n0.320600 0.653764 0.064003 P\n0.530155 0.589429 0.202153 P\n0.700772 0.404850 0.542709 P\n0.073316 0.327668 0.664862 P\n0.030155 0.410571 0.297847 P\n0.820600 0.346236 0.435997 P\n0.799228 0.404850 0.042709 P\n0.426684 0.327668 0.164862 P\n0.342832 0.871853 0.937752 O\n0.575345 0.882599 0.678751 O\n0.547319 0.740666 0.996737 O\n0.965348 0.757861 0.806588 O\n0.831285 0.630691 0.989960 O\n0.157168 0.871853 0.437752 O\n0.199528 0.698528 0.740440 O\n0.311403 0.798243 0.525325 O\n0.440690 0.643376 0.756310 O\n0.269382 0.528881 0.994459 O\n0.636204 0.566180 0.888133 O\n0.924655 0.882599 0.178751 O\n0.952681 0.740666 0.496737 O\n0.534652 0.757861 0.306588 O\n0.039751 0.552403 0.679909 O\n0.668715 0.630691 0.489960 O\n0.300472 0.698528 0.240441 O\n0.188597 0.798243 0.025325 O\n0.539751 0.447597 0.820091 O\n0.059310 0.643376 0.256310 O\n0.230618 0.528881 0.494459 O\n0.863796 0.566180 0.388133 O\n0.136204 0.433820 0.611867 O\n0.769382 0.471119 0.505541 O\n0.940690 0.356624 0.743690 O\n0.460249 0.552403 0.179909 O\n0.811403 0.201757 0.974675 O\n0.699528 0.301472 0.759560 O\n0.331285 0.369309 0.510040 O\n0.960249 0.447597 0.320091 O\n0.465348 0.242139 0.693412 O\n0.047319 0.259334 0.503263 O\n0.075345 0.117401 0.821249 O\n0.363796 0.433820 0.111867 O\n0.730618 0.471119 0.005541 O\n0.559310 0.356624 0.243690 O\n0.688597 0.201757 0.474675 O\n0.800472 0.301472 0.259560 O\n0.842832 0.128147 0.562248 O\n0.168715 0.369309 0.010040 O\n0.034652 0.242139 0.193412 O\n0.452681 0.259334 0.003263 O\n0.424655 0.117401 0.321249 O\n0.657168 0.128147 0.062248 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 2.6564584607885933,
"density_atomic": 0.06114716136545357,
"volume": 1046.6552914451104,
"volume_molar": 9.848602331689499,
"formula_full": "Sn4 P16 O44",
"formula_reduced": "SnP4O11",
"formula_anonymous": "AB4C11",
"energy": -476.75099511,
"energy_per_atom": -7.44923429859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.52299511,
"band_gap": 4.1253,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.904000Z",
"spacegroup": 14
},
{
"id": "mp-776475",
"created_at": "2022-09-04T14:44:08.033699Z",
"structure_string": "Al16 O24\n1.0\n-4.488270 4.488270 4.488270\n4.488270 -4.488270 4.488270\n4.488270 4.488270 -4.488270\nAl O\n16 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.962242 0.250000 0.212242 Al\n0.787758 0.037758 0.750000 Al\n0.712242 0.462242 0.250000 Al\n0.750000 0.787758 0.037758 Al\n0.750000 0.287758 0.537758 Al\n0.462242 0.250000 0.712242 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.537758 0.750000 0.287758 Al\n0.250000 0.712242 0.462242 Al\n0.250000 0.212242 0.962242 Al\n0.287758 0.537758 0.750000 Al\n0.212242 0.962242 0.250000 Al\n0.037758 0.750000 0.787758 Al\n0.770866 0.046032 0.497436 O\n0.729134 0.226570 0.275166 O\n0.273430 0.002564 0.048596 O\n0.953968 0.502564 0.229134 O\n0.453968 0.224834 0.451404 O\n0.773430 0.724834 0.270866 O\n0.048596 0.273430 0.002564 O\n0.451404 0.453968 0.224834 O\n0.724834 0.270866 0.773430 O\n0.775166 0.548596 0.546032 O\n0.002564 0.048596 0.273430 O\n0.497436 0.770866 0.046032 O\n0.997436 0.951404 0.726570 O\n0.224834 0.451404 0.453968 O\n0.275166 0.729134 0.226570 O\n0.502564 0.229134 0.953968 O\n0.548596 0.546032 0.775166 O\n0.951404 0.726570 0.997436 O\n0.546032 0.775166 0.548596 O\n0.226570 0.275166 0.729134 O\n0.046032 0.497436 0.770866 O\n0.726570 0.997436 0.951404 O\n0.229134 0.953968 0.502564 O\n0.270866 0.773430 0.724834 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.745220877449811,
"density_atomic": 0.11060202426087175,
"volume": 361.6570335607411,
"volume_molar": 5.444873907367068,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.55173225,
"energy_per_atom": -7.86379330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.06373225,
"band_gap": 5.2156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.028000Z",
"spacegroup": 206
}
]
}