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=-elements&page=10173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10171",
"results": [
{
"id": "mp-1228487",
"created_at": "2022-09-04T14:44:22.600826Z",
"structure_string": "Ba2 In2 O5\n1.0\n4.176016 0.000000 0.000000\n0.000000 4.317610 0.000000\n0.000000 0.000000 8.727626\nBa In O\n2 2 5\ndirect\n0.000000 0.994035 0.718624 Ba\n0.000000 0.994035 0.281376 Ba\n0.500000 0.484103 0.500000 In\n0.500000 0.560733 0.000000 In\n0.500000 0.434785 0.772583 O\n0.500000 0.434785 0.227417 O\n0.500000 0.985690 0.500000 O\n0.000000 0.503767 0.500000 O\n0.000000 0.752266 0.000000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.165575622040575,
"density_atomic": 0.057192728655037356,
"volume": 157.36266150692407,
"volume_molar": 10.52955664403256,
"formula_full": "Ba2 In2 O5",
"formula_reduced": "Ba2In2O5",
"formula_anonymous": "A2B2C5",
"energy": -55.37402582,
"energy_per_atom": -6.152669535555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.93902582,
"band_gap": 0.4819999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.729000Z",
"spacegroup": 25
},
{
"id": "mp-1228222",
"created_at": "2022-09-04T14:40:02.143535Z",
"structure_string": "Ba4 In2 O7\n1.0\n-2.114426 2.114426 14.527782\n2.114426 -2.114426 14.527782\n2.114426 2.114426 -14.527782\nBa In O\n4 2 7\ndirect\n0.789612 0.789612 0.000000 Ba\n0.192427 0.192427 0.000000 Ba\n0.937251 0.937251 0.000000 Ba\n0.065111 0.065111 0.000000 Ba\n0.363594 0.363594 0.000000 In\n0.626041 0.626041 0.000000 In\n0.886364 0.386364 0.500000 O\n0.386364 0.886364 0.500000 O\n0.128233 0.628233 0.500000 O\n0.628233 0.128233 0.500000 O\n0.292273 0.292273 0.000000 O\n0.708096 0.708096 0.000000 O\n0.545101 0.545101 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 5.6944681871953025,
"density_atomic": 0.05003789895235115,
"volume": 259.8030747130154,
"volume_molar": 12.035159121558273,
"formula_full": "Ba4 In2 O7",
"formula_reduced": "Ba4In2O7",
"formula_anonymous": "A2B4C7",
"energy": -79.45132133999999,
"energy_per_atom": -6.1116401030769225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.64232134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.380000Z",
"spacegroup": 107
},
{
"id": "mp-752827",
"created_at": "2022-09-04T14:42:21.668373Z",
"structure_string": "Ba4 In4 O10\n1.0\n3.014390 5.304391 0.000000\n-3.014390 5.304391 0.000000\n0.000000 4.253119 9.698622\nBa In O\n4 4 10\ndirect\n0.766354 0.233646 0.250000 Ba\n0.233646 0.766354 0.750000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.908668 0.369494 0.861026 In\n0.630506 0.091332 0.638974 In\n0.369494 0.908668 0.361026 In\n0.091332 0.630506 0.138974 In\n0.738319 0.261681 0.750000 O\n0.640605 0.758653 0.797374 O\n0.241347 0.359395 0.702626 O\n0.500000 0.000000 0.500000 O\n0.359395 0.241347 0.202626 O\n0.758653 0.640605 0.297374 O\n0.000000 0.000000 0.500000 O\n0.261681 0.738319 0.250000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.256483708415384,
"density_atomic": 0.05803600458502463,
"volume": 310.152294747124,
"volume_molar": 10.376559866689941,
"formula_full": "Ba4 In4 O10",
"formula_reduced": "Ba2In2O5",
"formula_anonymous": "A2B2C5",
"energy": -111.06263374,
"energy_per_atom": -6.1701463188888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.19263374,
"band_gap": 1.5654999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.100000Z",
"spacegroup": 15
},
{
"id": "mp-757574",
"created_at": "2022-09-04T14:41:17.497965Z",
"structure_string": "Ba8 In8 O19\n1.0\n8.410023 4.371097 0.000000\n-8.410023 4.371097 0.000000\n0.000000 0.297604 8.621639\nBa In O\n8 8 19\ndirect\n0.869476 0.160842 0.756525 Ba\n0.851155 0.128172 0.239338 Ba\n0.632902 0.352803 0.737014 Ba\n0.352803 0.632902 0.737014 Ba\n0.654879 0.375334 0.255564 Ba\n0.160842 0.869476 0.756525 Ba\n0.375334 0.654879 0.255564 Ba\n0.128172 0.851155 0.239338 Ba\n0.500988 0.999704 0.999894 In\n0.742541 0.742541 0.914002 In\n0.801271 0.801271 0.549913 In\n0.501749 0.999845 0.498197 In\n0.999704 0.500988 0.999894 In\n0.999845 0.501749 0.498197 In\n0.233695 0.233695 0.453142 In\n0.299499 0.299499 0.016182 In\n0.509707 0.994844 0.749663 O\n0.758417 0.242046 0.495394 O\n0.994844 0.509707 0.749663 O\n0.739519 0.260232 0.994189 O\n0.260232 0.739519 0.994189 O\n0.501388 0.501388 0.875414 O\n0.316946 0.093903 0.983023 O\n0.093903 0.316946 0.983023 O\n0.603266 0.827707 0.483108 O\n0.827707 0.603266 0.483108 O\n0.884093 0.663123 0.025320 O\n0.663123 0.884093 0.025320 O\n0.154047 0.379474 0.541604 O\n0.379474 0.154047 0.541604 O\n0.372624 0.372624 0.247028 O\n0.495832 0.012889 0.248747 O\n0.012889 0.495832 0.248747 O\n0.242046 0.758417 0.495394 O\n0.001066 0.001066 0.395891 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.080574090950141,
"density_atomic": 0.05521544627296945,
"volume": 633.880596146411,
"volume_molar": 10.906623357218287,
"formula_full": "Ba8 In8 O19",
"formula_reduced": "Ba8In8O19",
"formula_anonymous": "A8B8C19",
"energy": -214.60405804,
"energy_per_atom": -6.131544515428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.55105804,
"band_gap": 1.3122000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.880000Z",
"spacegroup": 8
},
{
"id": "mp-673678",
"created_at": "2022-09-04T14:39:38.831228Z",
"structure_string": "Ba2 In2 O5\n1.0\n6.065624 0.000000 0.000000\n0.000400 6.065928 0.000000\n-3.031540 -3.031372 4.346561\nBa In O\n2 2 5\ndirect\n0.249637 0.750396 0.502534 Ba\n0.746612 0.250711 0.499475 Ba\n0.020652 0.021863 0.040632 In\n0.483213 0.484356 0.965762 In\n0.753115 0.256846 0.009081 O\n0.253362 0.258210 0.504137 O\n0.755553 0.749125 0.999392 O\n0.261861 0.760018 0.010899 O\n0.251535 0.251737 0.002457 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.0667598734098815,
"density_atomic": 0.056276100160841835,
"volume": 159.92579397430245,
"volume_molar": 10.701062694088993,
"formula_full": "Ba2 In2 O5",
"formula_reduced": "Ba2In2O5",
"formula_anonymous": "A2B2C5",
"energy": -54.53592674,
"energy_per_atom": -6.0595474155555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.10092674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.038000Z",
"spacegroup": 1
},
{
"id": "mp-766276",
"created_at": "2022-09-04T14:41:07.483572Z",
"structure_string": "Ba8 In8 O20\n1.0\n4.082684 -8.757466 0.000000\n4.082684 8.757466 0.000000\n0.000000 0.000000 8.695143\nBa In O\n8 8 20\ndirect\n0.372326 0.127674 0.252685 Ba\n0.138374 0.361626 0.254858 Ba\n0.868107 0.631893 0.256901 Ba\n0.368107 0.131893 0.743099 Ba\n0.133019 0.366981 0.743190 Ba\n0.633019 0.866981 0.256810 Ba\n0.872326 0.627674 0.747315 Ba\n0.638374 0.861626 0.745142 Ba\n0.995431 0.004569 0.000000 In\n0.755924 0.244076 0.000000 In\n0.749183 0.250817 0.500000 In\n0.002443 0.997557 0.500000 In\n0.255924 0.744076 0.000000 In\n0.495431 0.504569 0.000000 In\n0.502443 0.497557 0.500000 In\n0.249183 0.750817 0.500000 In\n0.874813 0.125187 0.000000 O\n0.727995 0.237662 0.255197 O\n0.503658 0.494882 0.245744 O\n0.238861 0.261139 0.500868 O\n0.781309 0.718691 0.000027 O\n0.965264 0.534736 0.013410 O\n0.630085 0.369915 0.500000 O\n0.867111 0.132889 0.500000 O\n0.374813 0.625187 0.000000 O\n0.738861 0.761139 0.499132 O\n0.281309 0.218691 0.999973 O\n0.005118 0.996342 0.245744 O\n0.505118 0.496342 0.754256 O\n0.762338 0.272005 0.744803 O\n0.262338 0.772005 0.255197 O\n0.130085 0.869915 0.500000 O\n0.367111 0.632889 0.500000 O\n0.227995 0.737662 0.744803 O\n0.003658 0.994882 0.754256 O\n0.465264 0.034736 0.986590 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.241721131634147,
"density_atomic": 0.05789906488955156,
"volume": 621.7716999173253,
"volume_molar": 10.401101937462817,
"formula_full": "Ba8 In8 O20",
"formula_reduced": "Ba2In2O5",
"formula_anonymous": "A2B2C5",
"energy": -220.92063589,
"energy_per_atom": -6.136684330277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.18063589,
"band_gap": 0.4077000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.415000Z",
"spacegroup": 39
},
{
"id": "mp-1178536",
"created_at": "2022-09-04T14:42:45.706669Z",
"structure_string": "Ba8 In6 O17\n1.0\n14.860392 3.123438 0.000000\n-14.860392 3.123438 0.000000\n0.000000 0.014775 6.202298\nBa In O\n8 6 17\ndirect\n0.673364 0.810270 0.742511 Ba\n0.550955 0.962171 0.766744 Ba\n0.449045 0.037829 0.233256 Ba\n0.326636 0.189730 0.257489 Ba\n0.962171 0.550955 0.766744 Ba\n0.810270 0.673364 0.742511 Ba\n0.189730 0.326636 0.257489 Ba\n0.037829 0.449045 0.233256 Ba\n0.412110 0.130221 0.724072 In\n0.236123 0.236123 0.764808 In\n0.763877 0.763877 0.235192 In\n0.587890 0.869779 0.275928 In\n0.130221 0.412110 0.724072 In\n0.869779 0.587890 0.275928 In\n0.500000 0.500000 0.000000 O\n0.386720 0.971245 0.802054 O\n0.360403 0.639597 0.000000 O\n0.382739 0.246007 0.696463 O\n0.617261 0.753993 0.303537 O\n0.340218 0.659782 0.500000 O\n0.613280 0.028755 0.197946 O\n0.246007 0.382739 0.696463 O\n0.639597 0.360403 0.000000 O\n0.000000 0.000000 0.000000 O\n0.971245 0.386720 0.802054 O\n0.867577 0.132423 0.500000 O\n0.000000 0.000000 0.500000 O\n0.659782 0.340218 0.500000 O\n0.028755 0.613280 0.197946 O\n0.753993 0.617261 0.303537 O\n0.132423 0.867577 0.500000 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 5.93974805365801,
"density_atomic": 0.05384134668013409,
"volume": 575.7656877374894,
"volume_molar": 11.18497424623667,
"formula_full": "Ba8 In6 O17",
"formula_reduced": "Ba8In6O17",
"formula_anonymous": "A6B8C17",
"energy": -190.53995671,
"energy_per_atom": -6.146450216451614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.86095671,
"band_gap": 0.8413999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.717000Z",
"spacegroup": 12
},
{
"id": "mp-1183288",
"created_at": "2022-09-04T14:43:05.651293Z",
"structure_string": "Ba1 In1 O3\n1.0\n4.285795 0.000000 0.000000\n0.000000 4.285795 0.000000\n0.000000 0.000000 4.285795\nBa In O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 In\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": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.331161973233718,
"density_atomic": 0.06351492985739596,
"volume": 78.72164877180886,
"volume_molar": 9.481456995262281,
"formula_full": "Ba1 In1 O3",
"formula_reduced": "BaInO3",
"formula_anonymous": "ABC3",
"energy": -30.33426237,
"energy_per_atom": -6.066852474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.273262370000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.480000Z",
"spacegroup": 221
},
{
"id": "mp-605809",
"created_at": "2022-09-04T14:41:49.202271Z",
"structure_string": "Ba22 In12 O6\n1.0\n-7.826788 7.826788 5.632887\n7.826788 -7.826788 5.632887\n7.826788 7.826788 -5.632887\nBa In O\n22 12 6\ndirect\n0.577098 0.326836 0.500000 Ba\n0.826836 0.077098 0.500000 Ba\n0.770121 0.729879 0.500000 Ba\n0.229879 0.270121 0.500000 Ba\n0.623591 0.876409 0.000000 Ba\n0.876409 0.876409 0.252818 Ba\n0.123591 0.123591 0.747182 Ba\n0.922902 0.422902 0.749739 Ba\n0.729879 0.229879 0.959757 Ba\n0.376409 0.123591 0.000000 Ba\n0.270121 0.770121 0.040243 Ba\n0.077098 0.577098 0.250261 Ba\n0.623591 0.623591 0.747182 Ba\n0.123591 0.376409 0.000000 Ba\n0.422902 0.673164 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.876409 0.623591 0.000000 Ba\n0.326836 0.826836 0.749739 Ba\n0.173164 0.922902 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.376409 0.376409 0.252818 Ba\n0.673164 0.173164 0.250261 Ba\n0.242699 0.998984 0.241683 In\n0.501016 0.257301 0.758317 In\n0.565708 0.065708 0.631416 In\n0.934292 0.565708 0.500000 In\n0.742699 0.501016 0.243715 In\n0.257301 0.498984 0.756285 In\n0.434292 0.934292 0.368584 In\n0.998984 0.757301 0.756285 In\n0.001016 0.242699 0.243715 In\n0.757301 0.001016 0.758317 In\n0.498984 0.742699 0.241683 In\n0.065708 0.434292 0.500000 In\n0.000000 0.000000 0.500000 O\n0.750000 0.750000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.250000 0.250000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 5.40780770905079,
"density_atomic": 0.028980229472573203,
"volume": 1380.251320572043,
"volume_molar": 20.78016934165182,
"formula_full": "Ba22 In12 O6",
"formula_reduced": "Ba11In6O3",
"formula_anonymous": "A3B6C11",
"energy": -149.69322720999998,
"energy_per_atom": -3.7423306802499994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.57122721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3097077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.249000Z",
"spacegroup": 140
},
{
"id": "mp-622930",
"created_at": "2022-09-04T14:40:58.551480Z",
"structure_string": "Ba8 In12 O26\n1.0\n-2.940908 6.022145 10.701522\n2.940908 -6.022145 10.701522\n2.940908 6.022145 -10.701522\nBa In O\n8 12 26\ndirect\n0.027614 0.161861 0.876971 Ba\n0.715110 0.349357 0.376971 Ba\n0.212795 0.340473 0.879065 Ba\n0.284890 0.661861 0.634247 Ba\n0.972386 0.849357 0.134247 Ba\n0.461408 0.840473 0.627678 Ba\n0.787205 0.666269 0.127678 Ba\n0.538592 0.166269 0.379065 Ba\n0.344511 0.961801 0.399913 In\n0.087953 0.519202 0.682684 In\n0.561888 0.461801 0.117291 In\n0.373625 0.252281 0.126725 In\n0.626375 0.753100 0.878656 In\n0.655489 0.055403 0.617291 In\n0.912047 0.594730 0.431249 In\n0.438112 0.555403 0.899913 In\n0.163481 0.094730 0.182684 In\n0.836519 0.019202 0.931249 In\n0.125556 0.752281 0.378656 In\n0.874444 0.253100 0.626725 In\n0.496478 0.999727 0.002447 O\n0.991859 0.365432 0.623167 O\n0.466486 0.924733 0.299813 O\n0.251819 0.429476 0.612955 O\n0.748181 0.361136 0.177657 O\n0.375080 0.333327 0.799813 O\n0.008141 0.631308 0.373574 O\n0.000000 0.283016 0.283016 O\n0.000000 0.783016 0.783016 O\n0.533514 0.833327 0.458247 O\n0.503522 0.505969 0.503249 O\n0.241175 0.999754 0.754333 O\n0.758825 0.513158 0.758580 O\n0.476836 0.337649 0.101997 O\n0.997280 0.499727 0.003249 O\n0.754579 0.013158 0.254333 O\n0.002720 0.005969 0.502447 O\n0.257735 0.131308 0.123167 O\n0.235652 0.837649 0.360813 O\n0.183479 0.861136 0.112955 O\n0.764348 0.125162 0.601997 O\n0.523164 0.625162 0.860813 O\n0.245421 0.499754 0.258580 O\n0.624920 0.424733 0.958247 O\n0.816521 0.929476 0.677657 O\n0.742265 0.865432 0.873574 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.335366238797598,
"density_atomic": 0.06067637752265813,
"volume": 758.120406624842,
"volume_molar": 9.925016960267902,
"formula_full": "Ba8 In12 O26",
"formula_reduced": "Ba4In6O13",
"formula_anonymous": "A4B6C13",
"energy": -283.14509174,
"energy_per_atom": -6.155328081304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.28309174,
"band_gap": 1.1433999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.291000Z",
"spacegroup": 45
},
{
"id": "mp-758269",
"created_at": "2022-09-04T14:48:12.369810Z",
"structure_string": "Ba8 In6 O17\n1.0\n6.199724 0.000000 0.000000\n-0.004538 6.237472 0.000000\n-0.006531 -3.110385 14.828707\nBa In O\n8 6 17\ndirect\n0.757758 0.191463 0.863558 Ba\n0.733318 0.035762 0.589506 Ba\n0.266682 0.964238 0.410494 Ba\n0.242242 0.808537 0.136442 Ba\n0.731841 0.446561 0.411084 Ba\n0.757190 0.328068 0.137151 Ba\n0.242810 0.671932 0.862849 Ba\n0.268159 0.553439 0.588916 Ba\n0.775218 0.869159 0.281378 In\n0.734033 0.765258 0.999911 In\n0.265967 0.234742 0.000089 In\n0.224782 0.130841 0.718622 In\n0.777685 0.586312 0.718679 In\n0.222315 0.413688 0.281321 In\n0.500000 0.500000 0.000000 O\n0.697096 0.027222 0.415488 O\n0.504669 0.354323 0.721502 O\n0.806871 0.751923 0.135995 O\n0.193129 0.248077 0.864005 O\n0.002738 0.341015 0.679869 O\n0.302904 0.972778 0.584512 O\n0.805094 0.617814 0.863336 O\n0.495331 0.645677 0.278498 O\n0.500000 0.000000 0.000000 O\n0.695986 0.612077 0.585109 O\n0.001521 0.867280 0.734768 O\n0.000000 0.000000 0.000000 O\n0.997262 0.658985 0.320131 O\n0.304014 0.387923 0.414891 O\n0.194906 0.382186 0.136664 O\n0.998479 0.132720 0.265232 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 5.9638890404377936,
"density_atomic": 0.05406017468877503,
"volume": 573.4350689480252,
"volume_molar": 11.139699038468752,
"formula_full": "Ba8 In6 O17",
"formula_reduced": "Ba8In6O17",
"formula_anonymous": "A6B8C17",
"energy": -190.62375999,
"energy_per_atom": -6.149153548064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.94475999,
"band_gap": 0.7284999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.226000Z",
"spacegroup": 2
},
{
"id": "mp-1246205",
"created_at": "2022-09-04T14:43:04.288311Z",
"structure_string": "Ba6 In4 N8\n1.0\n7.785922 -0.045560 -0.045761\n-5.958386 7.614099 0.000000\n-0.140914 -0.110272 6.397348\nBa In N\n6 4 8\ndirect\n0.235374 0.977562 0.066225 Ba\n0.764626 0.742188 0.433775 Ba\n0.764626 0.022438 0.933775 Ba\n0.235374 0.257812 0.566225 Ba\n0.000000 0.602769 0.750000 Ba\n0.000000 0.397231 0.250000 Ba\n0.584487 0.174783 0.588926 In\n0.415513 0.590297 0.911074 In\n0.415513 0.825217 0.411074 In\n0.584487 0.409703 0.088926 In\n0.238298 0.935900 0.509952 N\n0.761702 0.697602 0.990048 N\n0.761702 0.064100 0.490048 N\n0.238298 0.302398 0.009952 N\n0.671942 0.255979 0.926949 N\n0.328058 0.584037 0.573051 N\n0.328058 0.744021 0.073051 N\n0.671942 0.415963 0.426949 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"In",
"N"
],
"chemical_system": "Ba-In-N",
"density": 6.138590057078993,
"density_atomic": 0.047690107851595845,
"volume": 377.4367643707828,
"volume_molar": 12.627651794665594,
"formula_full": "Ba6 In4 N8",
"formula_reduced": "Ba3(InN2)2",
"formula_anonymous": "A2B3C4",
"energy": -95.96175944,
"energy_per_atom": -5.331208857777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.07375944,
"band_gap": 0.9307000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.295000Z",
"spacegroup": 15
}
]
}