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_theoretical&page=10137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10135",
"results": [
{
"id": "mp-779526",
"created_at": "2022-09-04T14:48:04.980675Z",
"structure_string": "Fe10 O14 F6\n1.0\n3.337586 3.255688 0.000000\n-3.337586 3.255688 0.000000\n0.000000 0.010249 15.263083\nFe O F\n10 14 6\ndirect\n0.036843 0.014442 0.905302 Fe\n0.985558 0.963157 0.094698 Fe\n0.020215 0.985497 0.299703 Fe\n0.017377 0.982623 0.500000 Fe\n0.014503 0.979785 0.700297 Fe\n0.509048 0.490952 0.000000 Fe\n0.486465 0.513903 0.401406 Fe\n0.486608 0.527768 0.206904 Fe\n0.486097 0.513535 0.598594 Fe\n0.472232 0.513392 0.793096 Fe\n0.208083 0.791917 0.000000 O\n0.180104 0.804007 0.198393 O\n0.194203 0.812236 0.400361 O\n0.187764 0.805797 0.599639 O\n0.195993 0.819896 0.801607 O\n0.679517 0.673836 0.099837 O\n0.696589 0.699755 0.304764 O\n0.693496 0.691415 0.500209 O\n0.692056 0.696047 0.696854 O\n0.326164 0.320483 0.900163 O\n0.303953 0.307944 0.303146 O\n0.308585 0.306504 0.499791 O\n0.300245 0.303411 0.695236 O\n0.806872 0.193128 0.000000 O\n0.707703 0.705886 0.895690 F\n0.294114 0.292297 0.104310 F\n0.805906 0.197370 0.400884 F\n0.793939 0.192862 0.200450 F\n0.807138 0.206061 0.799550 F\n0.802630 0.194094 0.599116 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.48764973559583,
"density_atomic": 0.09044274798258195,
"volume": 331.7015534045648,
"volume_molar": 6.658511483043154,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.18472504,
"energy_per_atom": -7.239490834666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.23472504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0599265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.168000Z",
"spacegroup": 5
},
{
"id": "mp-757600",
"created_at": "2022-09-04T14:48:05.053220Z",
"structure_string": "Li3 Mn1 F6\n1.0\n4.352267 2.471210 0.000000\n-4.352267 2.471210 0.000000\n0.000000 0.141285 4.984099\nLi Mn F\n3 1 6\ndirect\n0.321255 0.678745 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.678745 0.321255 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.683727 0.987492 0.274018 F\n0.316273 0.012508 0.725982 F\n0.987492 0.683727 0.274018 F\n0.707425 0.707425 0.769488 F\n0.012508 0.316273 0.725982 F\n0.292575 0.292575 0.230512 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.938951331824064,
"density_atomic": 0.09327347584783646,
"volume": 107.21161518965691,
"volume_molar": 6.45643437779068,
"formula_full": "Li3 Mn1 F6",
"formula_reduced": "Li3MnF6",
"formula_anonymous": "AB3C6",
"energy": -55.74514597,
"energy_per_atom": -5.574514597,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.30514597,
"band_gap": 0.2016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.083000Z",
"spacegroup": 12
},
{
"id": "mp-1245959",
"created_at": "2022-09-04T14:48:05.099935Z",
"structure_string": "Mn2 Co6 N6\n1.0\n6.809476 0.240600 0.000000\n-3.190254 5.076531 0.000000\n0.000000 0.000000 3.793682\nMn Co N\n2 6 6\ndirect\n0.663921 0.280062 0.750000 Mn\n0.336079 0.719938 0.250000 Mn\n0.876521 0.701755 0.250000 Co\n0.829097 0.115575 0.250000 Co\n0.378534 0.295211 0.250000 Co\n0.123479 0.298245 0.750000 Co\n0.170903 0.884425 0.750000 Co\n0.621466 0.704789 0.750000 Co\n0.869738 0.611054 0.750000 N\n0.786497 0.071638 0.750000 N\n0.392871 0.265918 0.750000 N\n0.130262 0.388946 0.250000 N\n0.213503 0.928362 0.250000 N\n0.607129 0.734082 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Co",
"N"
],
"chemical_system": "Co-Mn-N",
"density": 6.782129124969109,
"density_atomic": 0.10443560947127169,
"volume": 134.05389283289568,
"volume_molar": 5.7663672290403785,
"formula_full": "Mn2 Co6 N6",
"formula_reduced": "Mn(CoN)3",
"formula_anonymous": "AB3C3",
"energy": -111.06162863,
"energy_per_atom": -7.932973473571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.89562863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0476323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.462000Z",
"spacegroup": 11
},
{
"id": "mp-1221758",
"created_at": "2022-09-04T14:48:05.272540Z",
"structure_string": "Mn3 Te2 Se1\n1.0\n-1.995587 2.841524 6.013231\n1.995587 -2.841524 6.013231\n1.995587 2.841524 -6.013231\nMn Te Se\n3 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.649866 0.649866 0.000000 Mn\n0.350134 0.350134 0.000000 Mn\n0.169243 0.669243 0.500000 Te\n0.830757 0.330757 0.500000 Te\n0.500000 0.000000 0.500000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Te",
"Se"
],
"chemical_system": "Mn-Se-Te",
"density": 6.074873764417569,
"density_atomic": 0.04399075104908543,
"volume": 136.39230649427023,
"volume_molar": 13.689561138159293,
"formula_full": "Mn3 Te2 Se1",
"formula_reduced": "Mn3Te2Se",
"formula_anonymous": "AB2C3",
"energy": -39.33326482,
"energy_per_atom": -6.555544136666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.01726482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9180099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.194000Z",
"spacegroup": 71
},
{
"id": "mp-1369747",
"created_at": "2022-09-04T14:48:04.979616Z",
"structure_string": "Mg4 Ta2 Ti2 O12\n1.0\n7.633764 0.000000 0.000000\n0.000000 5.214034 0.000000\n0.000000 0.010657 5.405234\nMg Ta Ti O\n4 2 2 12\ndirect\n0.250000 0.994592 0.957755 Mg\n0.250000 0.513563 0.434888 Mg\n0.750000 0.486437 0.565112 Mg\n0.750000 0.005408 0.042245 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.568370 0.176359 0.810847 O\n0.431293 0.683044 0.683643 O\n0.431630 0.823641 0.189153 O\n0.931293 0.316956 0.316357 O\n0.750000 0.866606 0.439856 O\n0.568707 0.316956 0.316357 O\n0.068707 0.683044 0.683643 O\n0.931630 0.176359 0.810847 O\n0.250000 0.374186 0.063914 O\n0.068370 0.823641 0.189153 O\n0.750000 0.625814 0.936086 O\n0.250000 0.133394 0.560144 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ta-Ti",
"density": 5.764359632865727,
"density_atomic": 0.09296145391707634,
"volume": 215.14293459567057,
"volume_molar": 6.478105178273009,
"formula_full": "Mg4 Ta2 Ti2 O12",
"formula_reduced": "Mg2TaTiO6",
"formula_anonymous": "ABC2D6",
"energy": -168.33787873,
"energy_per_atom": -8.4168939365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.09387873000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.259000Z",
"spacegroup": 11
},
{
"id": "mp-1041620",
"created_at": "2022-09-04T14:48:05.035623Z",
"structure_string": "Zn6 Ni6 As8 O32\n1.0\n5.184261 0.000000 0.000000\n0.000000 8.561375 0.000000\n0.000000 5.486329 14.839703\nZn Ni As O\n6 6 8 32\ndirect\n0.554362 0.295450 0.219050 Zn\n0.054362 0.704550 0.280950 Zn\n0.445638 0.704550 0.780950 Zn\n0.945638 0.295450 0.719050 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.487227 0.212113 0.623006 Ni\n0.512773 0.787887 0.376994 Ni\n0.987227 0.787887 0.876994 Ni\n0.012773 0.212113 0.123006 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.992252 0.038825 0.351385 As\n0.484637 0.417763 0.396806 As\n0.984637 0.582237 0.103194 As\n0.015363 0.417763 0.896806 As\n0.007748 0.961175 0.648615 As\n0.515363 0.582237 0.603194 As\n0.507748 0.038825 0.851385 As\n0.492252 0.961175 0.148615 As\n0.416916 0.805815 0.251103 O\n0.916610 0.750526 0.008644 O\n0.399632 0.393316 0.299343 O\n0.382013 0.147623 0.158009 O\n0.600368 0.606684 0.700657 O\n0.083084 0.805815 0.751103 O\n0.899632 0.606684 0.200657 O\n0.722735 0.512817 0.896840 O\n0.676291 0.094980 0.927537 O\n0.583084 0.194185 0.748897 O\n0.117987 0.147623 0.658009 O\n0.277265 0.487183 0.103160 O\n0.271147 0.576711 0.404565 O\n0.323709 0.905020 0.072463 O\n0.680108 0.991384 0.629311 O\n0.180108 0.008616 0.870689 O\n0.771147 0.423289 0.095435 O\n0.100368 0.393316 0.799343 O\n0.176291 0.905020 0.572463 O\n0.222735 0.487183 0.603160 O\n0.819892 0.991384 0.129311 O\n0.319892 0.008616 0.370689 O\n0.083390 0.249474 0.991356 O\n0.416610 0.249474 0.491356 O\n0.728853 0.423289 0.595435 O\n0.916916 0.194185 0.248897 O\n0.617987 0.852377 0.841991 O\n0.823709 0.094980 0.427537 O\n0.583390 0.750526 0.508644 O\n0.777265 0.512817 0.396840 O\n0.228853 0.576711 0.904565 O\n0.882013 0.852377 0.341991 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O-Zn",
"density": 4.679117965348089,
"density_atomic": 0.07894920416434219,
"volume": 658.6513512125568,
"volume_molar": 7.627867593781181,
"formula_full": "Zn6 Ni6 As8 O32",
"formula_reduced": "Zn3Ni3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -321.42561346,
"energy_per_atom": -6.181261797307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.19561346,
"band_gap": 2.0665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9990491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.542000Z",
"spacegroup": 14
},
{
"id": "mp-1228985",
"created_at": "2022-09-04T14:48:05.303594Z",
"structure_string": "Al2 Cr2 Ni2\n1.0\n-2.157577 2.393641 3.702750\n2.157577 -2.393641 3.702750\n2.157577 2.393641 -3.702750\nAl Cr Ni\n2 2 2\ndirect\n0.360303 0.110303 0.250000 Al\n0.639697 0.889697 0.750000 Al\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Ni"
],
"chemical_system": "Al-Cr-Ni",
"density": 5.9773953441579275,
"density_atomic": 0.0784407160413346,
"volume": 76.49088767673003,
"volume_molar": 7.6773148741102935,
"formula_full": "Al2 Cr2 Ni2",
"formula_reduced": "AlCrNi",
"formula_anonymous": "ABC",
"energy": -38.5427952,
"energy_per_atom": -6.4237992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.5427952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7994563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.477000Z",
"spacegroup": 74
},
{
"id": "mp-1226894",
"created_at": "2022-09-04T14:48:05.782178Z",
"structure_string": "Cd1 In2 Se2 S2\n1.0\n-2.061968 -3.571434 0.000000\n2.061968 -3.571434 0.000000\n2.061968 1.190478 13.907862\nCd In Se S\n1 2 2 2\ndirect\n0.458816 0.770592 0.688223 Cd\n0.999064 0.000468 0.998597 In\n0.533569 0.233216 0.300353 In\n0.408924 0.295538 0.113386 Se\n0.601275 0.699363 0.901912 Se\n0.245773 0.877113 0.368659 S\n0.760579 0.119710 0.640869 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Cd",
"In",
"Se",
"S"
],
"chemical_system": "Cd-In-S-Se",
"density": 4.57286067075055,
"density_atomic": 0.034173001188184234,
"volume": 204.84007130226368,
"volume_molar": 17.622510609580978,
"formula_full": "Cd1 In2 Se2 S2",
"formula_reduced": "CdIn2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -26.97917185,
"energy_per_atom": -3.854167407142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.02917185,
"band_gap": 0.0529000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.976000Z",
"spacegroup": 160
},
{
"id": "mp-768235",
"created_at": "2022-09-04T14:48:05.083607Z",
"structure_string": "B8 Te4 O20\n1.0\n5.080401 5.138429 0.000000\n-5.080401 5.138429 0.000000\n0.000000 3.613744 9.021870\nB Te O\n8 4 20\ndirect\n0.371388 0.860270 0.869047 B\n0.254409 0.102474 0.004366 B\n0.860270 0.371388 0.369047 B\n0.102474 0.254409 0.504366 B\n0.897526 0.745591 0.495634 B\n0.139730 0.628612 0.630953 B\n0.745591 0.897526 0.995634 B\n0.628612 0.139730 0.130953 B\n0.381009 0.270350 0.673500 Te\n0.270350 0.381009 0.173500 Te\n0.729650 0.618991 0.826500 Te\n0.618991 0.729650 0.326500 Te\n0.444242 0.680938 0.889749 O\n0.395316 0.981268 0.731468 O\n0.680938 0.444242 0.389749 O\n0.272502 0.263696 0.883639 O\n0.785252 0.867247 0.856167 O\n0.981268 0.395316 0.231468 O\n0.916208 0.279309 0.497667 O\n0.720691 0.083792 0.002333 O\n0.263696 0.272502 0.383639 O\n0.867247 0.785252 0.356167 O\n0.132753 0.214748 0.643833 O\n0.736304 0.727498 0.616361 O\n0.279309 0.916208 0.997667 O\n0.083792 0.720691 0.502333 O\n0.018732 0.604684 0.768532 O\n0.214748 0.132753 0.143833 O\n0.727498 0.736304 0.116361 O\n0.319062 0.555758 0.610251 O\n0.604684 0.018732 0.268532 O\n0.555758 0.319062 0.110251 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"B",
"Te",
"O"
],
"chemical_system": "B-O-Te",
"density": 3.2322488446135775,
"density_atomic": 0.06793523231612403,
"volume": 471.03688188028747,
"volume_molar": 8.864532518233078,
"formula_full": "B8 Te4 O20",
"formula_reduced": "B2TeO5",
"formula_anonymous": "AB2C5",
"energy": -236.88481206,
"energy_per_atom": -7.402650376875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.14481206,
"band_gap": 3.15,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.022000Z",
"spacegroup": 15
},
{
"id": "mp-752805",
"created_at": "2022-09-04T14:48:05.129476Z",
"structure_string": "Li6 Mn3 V1 P6 O24\n1.0\n8.732490 -0.318212 -0.321314\n4.363781 7.334925 -0.259012\n4.288655 2.350123 6.928482\nLi Mn V P O\n6 3 1 6 24\ndirect\n0.024612 0.016749 0.981723 Li\n0.748638 0.162202 0.344315 Li\n0.478410 0.507073 0.493796 Li\n0.262721 0.834736 0.655286 Li\n0.644523 0.278727 0.843169 Li\n0.858851 0.657969 0.261719 Li\n0.141217 0.141268 0.144659 Mn\n0.356309 0.356449 0.359364 Mn\n0.648678 0.652675 0.643439 Mn\n0.855417 0.853778 0.854982 V\n0.055952 0.750091 0.441783 P\n0.448195 0.050240 0.751999 P\n0.749107 0.454783 0.043394 P\n0.247623 0.533305 0.962598 P\n0.546879 0.961680 0.254712 P\n0.950012 0.248458 0.540567 P\n0.123929 0.278804 0.496665 O\n0.312023 0.498199 0.120018 O\n0.068145 0.919255 0.253189 O\n0.539871 0.121838 0.298614 O\n0.241047 0.585694 0.432688 O\n0.017653 0.807337 0.607579 O\n0.261377 0.073144 0.905629 O\n0.447674 0.235395 0.578558 O\n0.601735 0.443364 0.237326 O\n0.176292 0.379390 0.009022 O\n0.094379 0.733195 0.935992 O\n0.376159 0.004746 0.216188 O\n0.607871 0.012857 0.810200 O\n0.897177 0.256724 0.061091 O\n0.819796 0.611363 0.994190 O\n0.403707 0.544277 0.770291 O\n0.564862 0.767795 0.421141 O\n0.733555 0.923004 0.097080 O\n0.954171 0.196666 0.386503 O\n0.768304 0.423210 0.558908 O\n0.475799 0.885935 0.696762 O\n0.917582 0.095390 0.740738 O\n0.679678 0.491834 0.885039 O\n0.900073 0.699401 0.460079 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.948459014997467,
"density_atomic": 0.08585781155026395,
"volume": 465.88655449926887,
"volume_molar": 7.014086023465021,
"formula_full": "Li6 Mn3 V1 P6 O24",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -301.52053779,
"energy_per_atom": -7.53801344475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.32853779,
"band_gap": 0.6196999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.758000Z",
"spacegroup": 1
},
{
"id": "mp-755597",
"created_at": "2022-09-04T14:48:05.149664Z",
"structure_string": "Ca4 Ce2 O8\n1.0\n3.533024 0.000000 0.000000\n0.000000 5.848510 0.000000\n0.000000 0.000000 10.027016\nCa Ce O\n4 2 8\ndirect\n0.500000 0.061417 0.678509 Ca\n0.500000 0.438583 0.178509 Ca\n0.500000 0.561417 0.821491 Ca\n0.500000 0.938583 0.321491 Ca\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.152502 0.201653 O\n0.500000 0.240320 0.959270 O\n0.500000 0.259680 0.459270 O\n0.000000 0.347498 0.701653 O\n0.000000 0.652502 0.298347 O\n0.500000 0.740320 0.540730 O\n0.500000 0.759680 0.040730 O\n0.000000 0.847498 0.798347 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ce",
"O"
],
"chemical_system": "Ca-Ce-O",
"density": 4.5566532294070745,
"density_atomic": 0.0675716467959875,
"volume": 207.18749155646358,
"volume_molar": 8.912230270459537,
"formula_full": "Ca4 Ce2 O8",
"formula_reduced": "Ca2CeO4",
"formula_anonymous": "AB2C4",
"energy": -109.1984091,
"energy_per_atom": -7.799886364285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.7024091,
"band_gap": 1.875,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.280000Z",
"spacegroup": 55
},
{
"id": "mp-1182752",
"created_at": "2022-09-04T14:48:05.081092Z",
"structure_string": "Ca4 P12 N4 O36\n1.0\n8.190178 0.000000 -0.212530\n0.000000 14.106227 0.000000\n-0.324353 0.000000 10.110590\nCa P N O\n4 12 4 36\ndirect\n0.269844 0.271199 0.998745 Ca\n0.769844 0.228801 0.498745 Ca\n0.730156 0.728801 0.001255 Ca\n0.230156 0.771199 0.501255 Ca\n0.414716 0.675620 0.235257 P\n0.914716 0.824380 0.735257 P\n0.585284 0.324380 0.764743 P\n0.085284 0.175620 0.264743 P\n0.068793 0.645511 0.231326 P\n0.568793 0.854489 0.731326 P\n0.931207 0.354489 0.768674 P\n0.431207 0.145511 0.268674 P\n0.292353 0.480487 0.230191 P\n0.792353 0.019513 0.730191 P\n0.707647 0.519513 0.769809 P\n0.207647 0.980487 0.269809 P\n0.289110 0.490824 0.489249 N\n0.789110 0.009176 0.989249 N\n0.710890 0.509176 0.510751 N\n0.210890 0.990824 0.010751 N\n0.427236 0.558211 0.212531 O\n0.927236 0.941789 0.712531 O\n0.572764 0.441789 0.787469 O\n0.072764 0.058211 0.287469 O\n0.230254 0.692842 0.170700 O\n0.730254 0.807158 0.670700 O\n0.769746 0.307158 0.829300 O\n0.269746 0.192842 0.329300 O\n0.120985 0.530612 0.222377 O\n0.620985 0.969388 0.722377 O\n0.879015 0.469388 0.777623 O\n0.379015 0.030612 0.277623 O\n0.532233 0.718815 0.147009 O\n0.032233 0.781185 0.647009 O\n0.467767 0.281185 0.852991 O\n0.967767 0.218815 0.352991 O\n0.422446 0.694515 0.380612 O\n0.922446 0.805485 0.880612 O\n0.577554 0.305485 0.619388 O\n0.077554 0.194515 0.119388 O\n0.928195 0.658508 0.133995 O\n0.428195 0.841492 0.633995 O\n0.071805 0.341492 0.866005 O\n0.571805 0.158508 0.366005 O\n0.059059 0.670971 0.373608 O\n0.559059 0.829029 0.873608 O\n0.940941 0.329029 0.626392 O\n0.440941 0.170971 0.126392 O\n0.320013 0.439572 0.382367 O\n0.820013 0.060428 0.882367 O\n0.679987 0.560428 0.617633 O\n0.179987 0.939572 0.117633 O\n0.307438 0.399031 0.140803 O\n0.807438 0.100969 0.640803 O\n0.692562 0.600969 0.859197 O\n0.192562 0.899031 0.359197 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ca",
"P",
"N",
"O"
],
"chemical_system": "Ca-N-O-P",
"density": 1.6560899876236395,
"density_atomic": 0.04798096808024929,
"volume": 1167.129431534993,
"volume_molar": 12.55110307471877,
"formula_full": "Ca4 P12 N4 O36",
"formula_reduced": "CaP3NO9",
"formula_anonymous": "ABC3D9",
"energy": -413.81680239,
"energy_per_atom": -7.389585756964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.08480239,
"band_gap": 2.0891,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.280000Z",
"spacegroup": 14
}
]
}