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=-formula_full&page=11494",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=11492",
"results": [
{
"id": "mp-30429",
"created_at": "2022-09-04T14:41:01.777708Z",
"structure_string": "Ba32 Ga28\n1.0\n13.086465 0.000000 0.000000\n0.000000 13.086465 0.000000\n0.000000 0.000000 13.086465\nBa Ga\n32 28\ndirect\n0.813226 0.813226 0.813226 Ba\n0.686774 0.186774 0.313226 Ba\n0.313226 0.686774 0.186774 Ba\n0.186774 0.313226 0.686774 Ba\n0.187615 0.187615 0.187615 Ba\n0.312385 0.812385 0.687615 Ba\n0.687615 0.312385 0.812385 Ba\n0.812385 0.687615 0.312385 Ba\n0.797980 0.557237 0.001022 Ba\n0.001022 0.797980 0.557237 Ba\n0.557237 0.001022 0.797980 Ba\n0.942763 0.998978 0.297980 Ba\n0.501022 0.702020 0.442763 Ba\n0.442763 0.501022 0.702020 Ba\n0.498978 0.202020 0.057237 Ba\n0.998978 0.297980 0.942763 Ba\n0.057237 0.498978 0.202020 Ba\n0.297980 0.942763 0.998978 Ba\n0.202020 0.057237 0.498978 Ba\n0.702020 0.442763 0.501022 Ba\n0.519615 0.703077 0.938486 Ba\n0.938486 0.519615 0.703077 Ba\n0.703077 0.938486 0.519615 Ba\n0.796923 0.061514 0.019615 Ba\n0.438486 0.980385 0.296923 Ba\n0.296923 0.438486 0.980385 Ba\n0.561514 0.480385 0.203077 Ba\n0.061514 0.019615 0.796923 Ba\n0.203077 0.561514 0.480385 Ba\n0.019615 0.796923 0.061514 Ba\n0.480385 0.203077 0.561514 Ba\n0.980385 0.296923 0.438486 Ba\n0.432024 0.432024 0.432024 Ga\n0.067976 0.567976 0.932024 Ga\n0.932024 0.067976 0.567976 Ga\n0.567976 0.932024 0.067976 Ga\n0.760094 0.193710 0.575599 Ga\n0.575599 0.760094 0.193710 Ga\n0.193710 0.575599 0.760094 Ga\n0.306290 0.424401 0.260094 Ga\n0.075599 0.739906 0.806290 Ga\n0.806290 0.075599 0.739906 Ga\n0.924401 0.239906 0.693710 Ga\n0.424401 0.260094 0.306290 Ga\n0.693710 0.924401 0.239906 Ga\n0.260094 0.306290 0.424401 Ga\n0.239906 0.693710 0.924401 Ga\n0.739906 0.806290 0.075599 Ga\n0.746573 0.687406 0.582307 Ga\n0.582307 0.746573 0.687406 Ga\n0.687406 0.582307 0.746573 Ga\n0.812594 0.417693 0.246573 Ga\n0.082307 0.753427 0.312594 Ga\n0.312594 0.082307 0.753427 Ga\n0.917693 0.253427 0.187406 Ga\n0.417693 0.246573 0.812594 Ga\n0.187406 0.917693 0.253427 Ga\n0.246573 0.812594 0.417693 Ga\n0.253427 0.187406 0.917693 Ga\n0.753427 0.312594 0.082307 Ga\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Ba",
"Ga"
],
"chemical_system": "Ba-Ga",
"density": 4.702519133153712,
"density_atomic": 0.026772208984151807,
"volume": 2241.1299730820815,
"volume_molar": 22.494000265592174,
"formula_full": "Ba32 Ga28",
"formula_reduced": "Ba8Ga7",
"formula_anonymous": "A7B8",
"energy": -168.46229939,
"energy_per_atom": -2.8077049898333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.46229939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0114941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.195000Z",
"spacegroup": 198
},
{
"id": "mp-1197658",
"created_at": "2022-09-04T14:41:27.679011Z",
"structure_string": "Ba32 Cu64 P120\n1.0\n-0.000000 -10.168773 0.000000\n-14.208785 0.000000 0.000000\n0.000000 0.000000 -28.205812\nBa Cu P\n32 64 120\ndirect\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.005204 -0.000000 0.250000 Ba\n0.494796 0.500000 0.750000 Ba\n0.994796 -0.000000 0.750000 Ba\n0.505204 0.500000 0.250000 Ba\n0.991143 0.621780 0.315024 Ba\n0.508857 0.878220 0.815024 Ba\n0.508857 0.121780 0.684976 Ba\n0.991143 0.378220 0.184976 Ba\n0.008857 0.378220 0.684976 Ba\n0.491143 0.121780 0.184976 Ba\n0.491143 0.878220 0.315024 Ba\n0.008857 0.621780 0.815024 Ba\n0.008586 0.874442 0.441076 Ba\n0.491414 0.625558 0.941076 Ba\n0.491414 0.374442 0.558924 Ba\n0.008586 0.125558 0.058924 Ba\n0.991414 0.125558 0.558924 Ba\n0.508586 0.374442 0.058924 Ba\n0.508586 0.625558 0.441076 Ba\n0.991414 0.874442 0.941076 Ba\n0.253555 0.750651 0.123902 Ba\n0.246445 0.749349 0.623902 Ba\n0.246445 0.250651 0.876098 Ba\n0.253555 0.249349 0.376098 Ba\n0.746445 0.249349 0.876098 Ba\n0.753555 0.250651 0.376098 Ba\n0.753555 0.749349 0.123902 Ba\n0.746445 0.750651 0.623902 Ba\n0.184822 0.813530 0.249412 Cu\n0.315178 0.686470 0.749412 Cu\n0.315178 0.313530 0.750588 Cu\n0.184822 0.186470 0.250588 Cu\n0.815178 0.186470 0.750588 Cu\n0.684822 0.313530 0.250588 Cu\n0.684822 0.686470 0.249412 Cu\n0.815178 0.813530 0.749412 Cu\n0.319299 0.998647 0.407005 Cu\n0.180701 0.501353 0.907005 Cu\n0.180701 0.498647 0.592995 Cu\n0.319299 0.001353 0.092995 Cu\n0.680701 0.001353 0.592995 Cu\n0.819299 0.498647 0.092995 Cu\n0.819299 0.501353 0.407005 Cu\n0.680701 0.998647 0.907005 Cu\n0.005411 0.283416 0.454369 Cu\n0.494589 0.216584 0.954369 Cu\n0.494589 0.783416 0.545631 Cu\n0.005411 0.716584 0.045631 Cu\n0.994589 0.716584 0.545631 Cu\n0.505411 0.783416 0.045631 Cu\n0.505411 0.216584 0.454369 Cu\n0.994589 0.283416 0.954369 Cu\n0.003160 0.092991 0.357113 Cu\n0.496840 0.407009 0.857113 Cu\n0.496840 0.592991 0.642887 Cu\n0.003160 0.907009 0.142887 Cu\n0.996840 0.907009 0.642887 Cu\n0.503160 0.592991 0.142887 Cu\n0.503160 0.407009 0.357113 Cu\n0.996840 0.092991 0.857113 Cu\n0.999160 0.622434 0.189315 Cu\n0.500840 0.877566 0.689315 Cu\n0.500840 0.122434 0.810685 Cu\n0.999160 0.377566 0.310685 Cu\n0.000840 0.377566 0.810685 Cu\n0.499160 0.122434 0.310685 Cu\n0.499160 0.877566 0.189315 Cu\n0.000840 0.622434 0.689315 Cu\n0.311901 0.443778 0.467832 Cu\n0.188099 0.056222 0.967832 Cu\n0.188099 0.943778 0.532168 Cu\n0.311901 0.556222 0.032168 Cu\n0.688099 0.556222 0.532168 Cu\n0.811901 0.943778 0.032168 Cu\n0.811901 0.056222 0.467832 Cu\n0.688099 0.443778 0.967832 Cu\n0.380256 0.347926 0.172709 Cu\n0.119744 0.152074 0.672709 Cu\n0.119744 0.847926 0.827291 Cu\n0.380256 0.652074 0.327291 Cu\n0.619744 0.652074 0.827291 Cu\n0.880256 0.847926 0.327291 Cu\n0.880256 0.152074 0.172709 Cu\n0.619744 0.347926 0.672709 Cu\n0.620833 0.843087 0.422170 Cu\n0.879167 0.656913 0.922170 Cu\n0.879167 0.343087 0.577830 Cu\n0.620833 0.156913 0.077830 Cu\n0.379167 0.156913 0.577830 Cu\n0.120833 0.343087 0.077830 Cu\n0.120833 0.656913 0.422170 Cu\n0.379167 0.843087 0.922170 Cu\n0.004567 0.403885 0.392832 P\n0.495433 0.096115 0.892832 P\n0.495433 0.903885 0.607168 P\n0.004567 0.596115 0.107168 P\n0.995433 0.596115 0.607168 P\n0.504567 0.903885 0.107168 P\n0.504567 0.096115 0.392832 P\n0.995433 0.403885 0.892832 P\n0.255489 0.751460 0.375512 P\n0.244511 0.748540 0.875512 P\n0.244511 0.251460 0.624488 P\n0.255489 0.248540 0.124488 P\n0.744511 0.248540 0.624488 P\n0.755489 0.251460 0.124488 P\n0.755489 0.748540 0.375512 P\n0.744511 0.751460 0.875512 P\n0.192042 0.314640 0.500606 P\n0.307958 0.185360 0.000606 P\n0.307958 0.814640 0.499394 P\n0.192042 0.685360 0.999394 P\n0.807958 0.685360 0.499394 P\n0.692042 0.814640 0.999394 P\n0.692042 0.185360 0.500606 P\n0.807958 0.314640 0.000606 P\n0.187007 0.995477 0.342485 P\n0.312993 0.504523 0.842485 P\n0.312993 0.495477 0.657515 P\n0.187007 0.004523 0.157515 P\n0.812993 0.004523 0.657515 P\n0.687007 0.495477 0.157515 P\n0.687007 0.504523 0.342485 P\n0.812993 0.995477 0.842485 P\n0.694561 0.436874 0.470131 P\n0.805439 0.063126 0.970131 P\n0.805439 0.936874 0.529869 P\n0.694561 0.563126 0.029869 P\n0.305439 0.563126 0.529869 P\n0.194561 0.936874 0.029869 P\n0.194561 0.063126 0.470131 P\n0.305439 0.436874 0.970131 P\n0.378488 0.841708 0.423047 P\n0.121512 0.658292 0.923047 P\n0.121512 0.341708 0.576953 P\n0.378488 0.158292 0.076953 P\n0.621512 0.158292 0.576953 P\n0.878488 0.341708 0.076953 P\n0.878488 0.658292 0.423047 P\n0.621512 0.841708 0.923047 P\n0.009741 0.877177 0.061303 P\n0.490259 0.622823 0.561303 P\n0.490259 0.377177 0.938697 P\n0.009741 0.122823 0.438697 P\n0.990259 0.122823 0.938697 P\n0.509741 0.377177 0.438697 P\n0.509741 0.622823 0.061303 P\n0.990259 0.877177 0.561303 P\n0.806149 0.444999 0.278544 P\n0.693851 0.055001 0.778544 P\n0.693851 0.944999 0.721456 P\n0.806149 0.555001 0.221456 P\n0.193851 0.555001 0.721456 P\n0.306149 0.944999 0.221456 P\n0.306149 0.055001 0.278544 P\n0.193851 0.444999 0.778544 P\n0.997455 0.787821 0.202347 P\n0.502545 0.712179 0.702347 P\n0.502545 0.287821 0.797653 P\n0.997455 0.212179 0.297653 P\n0.002545 0.212179 0.797653 P\n0.497455 0.287821 0.297653 P\n0.497455 0.712179 0.202347 P\n0.002545 0.787821 0.702347 P\n0.699526 0.936140 0.217943 P\n0.800474 0.563860 0.717943 P\n0.800474 0.436140 0.782057 P\n0.699526 0.063860 0.282057 P\n0.300474 0.063860 0.782057 P\n0.199526 0.436140 0.282057 P\n0.199526 0.563860 0.217943 P\n0.300474 0.936140 0.717943 P\n0.686652 0.812052 0.500234 P\n0.813348 0.687948 0.000234 P\n0.813348 0.312052 0.499766 P\n0.686652 0.187948 0.999766 P\n0.313348 0.187948 0.499766 P\n0.186652 0.312052 0.999766 P\n0.186652 0.687948 0.500234 P\n0.313348 0.812052 0.000234 P\n0.177935 0.500022 0.404503 P\n0.322065 0.999978 0.904503 P\n0.322065 0.000022 0.595497 P\n0.177935 0.499978 0.095497 P\n0.822065 0.499978 0.595497 P\n0.677935 0.000022 0.095497 P\n0.677935 0.999978 0.404503 P\n0.822065 0.500022 0.904503 P\n0.821879 0.813984 0.248130 P\n0.678121 0.686016 0.748130 P\n0.678121 0.313984 0.751870 P\n0.821879 0.186016 0.251870 P\n0.178121 0.186016 0.751870 P\n0.321879 0.313984 0.251870 P\n0.321879 0.686016 0.248130 P\n0.178121 0.813984 0.748130 P\n0.312838 0.504442 0.157780 P\n0.187162 0.995558 0.657780 P\n0.187162 0.004442 0.842220 P\n0.312838 0.495558 0.342220 P\n0.687162 0.495558 0.842220 P\n0.812838 0.004442 0.342220 P\n0.812838 0.995558 0.157780 P\n0.687162 0.504442 0.657780 P\n0.125051 0.849080 0.327647 P\n0.374949 0.650920 0.827647 P\n0.374949 0.349080 0.672353 P\n0.125051 0.150920 0.172353 P\n0.874949 0.150920 0.672353 P\n0.625051 0.349080 0.172353 P\n0.625051 0.650920 0.327647 P\n0.874949 0.849080 0.827647 P\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"P"
],
"chemical_system": "Ba-Cu-P",
"density": 4.962153755561467,
"density_atomic": 0.05300168161141934,
"volume": 4075.342393541383,
"volume_molar": 11.36216923106552,
"formula_full": "Ba32 Cu64 P120",
"formula_reduced": "Ba4Cu8P15",
"formula_anonymous": "A4B8C15",
"energy": -1076.74048049,
"energy_per_atom": -4.984909631898148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.74048049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.063000Z",
"spacegroup": 60
},
{
"id": "mp-1182635",
"created_at": "2022-09-04T14:42:02.995869Z",
"structure_string": "Ba32 Ca4 Y8 U16 O96\n1.0\n12.399728 0.000000 0.000000\n0.000000 12.412704 0.000000\n0.000000 0.000000 17.632689\nBa Ca Y U O\n32 4 8 16 96\ndirect\n0.500000 0.275991 0.115970 Ba\n0.500000 0.275991 0.884030 Ba\n0.771591 0.500000 0.616455 Ba\n0.228409 0.500000 0.383545 Ba\n0.500000 0.724009 0.884030 Ba\n0.500000 0.724009 0.115970 Ba\n-0.000000 0.258431 0.618353 Ba\n0.723507 -0.000000 0.617593 Ba\n-0.000000 0.770379 0.881462 Ba\n0.771591 0.500000 0.383545 Ba\n0.753520 -0.000000 0.120636 Ba\n0.753520 -0.000000 0.879364 Ba\n0.253891 0.500000 0.117466 Ba\n-0.000000 0.741569 0.618353 Ba\n0.276493 -0.000000 0.617593 Ba\n-0.000000 0.741569 0.381647 Ba\n-0.000000 0.258431 0.381647 Ba\n0.500000 0.746861 0.618204 Ba\n0.500000 0.746861 0.381796 Ba\n-0.000000 0.229621 0.118538 Ba\n0.253891 0.500000 0.882534 Ba\n0.500000 0.253139 0.381796 Ba\n0.228409 0.500000 0.616455 Ba\n0.500000 0.253139 0.618204 Ba\n0.723507 -0.000000 0.382407 Ba\n0.746109 0.500000 0.117466 Ba\n0.246480 -0.000000 0.120636 Ba\n0.746109 0.500000 0.882534 Ba\n0.276493 -0.000000 0.382407 Ba\n-0.000000 0.229621 0.881462 Ba\n-0.000000 0.770379 0.118538 Ba\n0.246480 -0.000000 0.879364 Ba\n0.500000 0.500000 0.500000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.500000 -0.000000 -0.000000 Ca\n-0.000000 0.500000 -0.000000 Ca\n0.749422 0.249934 0.249984 Y\n0.250578 0.750066 0.249984 Y\n0.749422 0.750066 0.249984 Y\n0.250578 0.750066 0.750016 Y\n0.250578 0.249934 0.750016 Y\n0.749422 0.750066 0.750016 Y\n0.250578 0.249934 0.249984 Y\n0.749422 0.249934 0.750016 Y\n0.500000 0.500000 0.746911 U\n-0.000000 -0.000000 0.745391 U\n0.747938 0.750879 0.500000 U\n0.252062 0.249121 0.500000 U\n0.500000 0.500000 0.253089 U\n0.252062 0.750879 0.500000 U\n-0.000000 0.500000 0.750903 U\n-0.000000 -0.000000 0.254609 U\n0.750943 0.252036 -0.000000 U\n0.500000 -0.000000 0.756308 U\n0.750943 0.747964 -0.000000 U\n0.249057 0.747964 -0.000000 U\n0.747938 0.249121 0.500000 U\n0.500000 -0.000000 0.243692 U\n-0.000000 0.500000 0.249097 U\n0.249057 0.252036 -0.000000 U\n0.382106 0.623714 0.751237 O\n0.626789 0.633513 0.500000 O\n0.743488 0.748662 0.377350 O\n0.625020 0.117865 0.754432 O\n0.135556 0.375831 -0.000000 O\n0.373211 0.366487 0.500000 O\n0.374980 0.117865 0.245568 O\n0.877771 0.379958 0.255455 O\n-0.000000 0.500000 0.636369 O\n0.130322 0.857885 -0.000000 O\n0.364873 0.866398 0.500000 O\n0.130115 0.133412 0.500000 O\n0.120503 0.122982 0.249933 O\n0.135556 0.624169 -0.000000 O\n0.137759 0.365373 0.500000 O\n0.500000 -0.000000 0.357642 O\n0.374980 0.117865 0.754432 O\n0.625020 0.117865 0.245568 O\n0.864444 0.375831 -0.000000 O\n-0.000000 0.500000 0.133578 O\n0.877771 0.379958 0.744545 O\n0.500000 -0.000000 0.870799 O\n0.120503 0.122982 0.750067 O\n0.869678 0.142115 -0.000000 O\n0.122229 0.620042 0.744545 O\n0.635127 0.133602 0.500000 O\n0.635127 0.866398 0.500000 O\n-0.000000 0.500000 0.363631 O\n0.862241 0.365373 0.500000 O\n0.247419 0.257162 0.122727 O\n0.625020 0.882135 0.754432 O\n0.862241 0.634627 0.500000 O\n0.373211 0.633513 0.500000 O\n0.617894 0.623714 0.751237 O\n0.864444 0.624169 -0.000000 O\n0.632455 0.363510 -0.000000 O\n0.752581 0.257162 0.122727 O\n0.500000 0.500000 0.631355 O\n0.500000 0.500000 0.861712 O\n0.500000 0.500000 0.138288 O\n0.879497 0.877018 0.750067 O\n0.122229 0.620042 0.255455 O\n0.374980 0.882135 0.754432 O\n0.500000 -0.000000 0.129201 O\n0.869885 0.133412 0.500000 O\n0.137759 0.634627 0.500000 O\n0.374980 0.882135 0.245568 O\n0.752581 0.742838 0.877273 O\n0.636289 0.128265 -0.000000 O\n0.382106 0.376286 0.751237 O\n-0.000000 -0.000000 0.631201 O\n0.617894 0.623714 0.248763 O\n0.120503 0.877018 0.750067 O\n0.363711 0.871735 -0.000000 O\n0.247419 0.742838 0.877273 O\n0.130322 0.142115 -0.000000 O\n0.120503 0.877018 0.249933 O\n0.122229 0.379958 0.255455 O\n0.500000 0.500000 0.368645 O\n-0.000000 0.500000 0.866422 O\n0.367545 0.363510 -0.000000 O\n0.743488 0.251338 0.622650 O\n0.869678 0.857885 -0.000000 O\n0.632455 0.636490 -0.000000 O\n-0.000000 -0.000000 0.368799 O\n0.617894 0.376286 0.751237 O\n-0.000000 -0.000000 0.859408 O\n0.877771 0.620042 0.744545 O\n0.879497 0.122982 0.750067 O\n0.130115 0.866588 0.500000 O\n0.364873 0.133602 0.500000 O\n0.247419 0.742838 0.122727 O\n0.743488 0.748662 0.622650 O\n0.256512 0.251338 0.622650 O\n0.625020 0.882135 0.245568 O\n0.869885 0.866588 0.500000 O\n0.367545 0.636490 -0.000000 O\n0.256512 0.251338 0.377350 O\n0.743488 0.251338 0.377350 O\n0.382106 0.623714 0.248763 O\n0.382106 0.376286 0.248763 O\n0.247419 0.257162 0.877273 O\n0.256512 0.748662 0.377350 O\n0.636289 0.871735 -0.000000 O\n0.879497 0.122982 0.249933 O\n0.752581 0.257162 0.877273 O\n-0.000000 -0.000000 0.140592 O\n0.363711 0.128265 -0.000000 O\n0.122229 0.379958 0.744545 O\n0.752581 0.742838 0.122727 O\n0.879497 0.877018 0.249933 O\n0.877771 0.620042 0.255455 O\n0.626789 0.366487 0.500000 O\n0.617894 0.376286 0.248763 O\n0.500000 -0.000000 0.642358 O\n0.256512 0.748662 0.622650 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Y",
"U",
"O"
],
"chemical_system": "Ba-Ca-O-U-Y",
"density": 6.492095279494068,
"density_atomic": 0.05748142063385656,
"volume": 2713.9203986220896,
"volume_molar": 10.476673494831752,
"formula_full": "Ba32 Ca4 Y8 U16 O96",
"formula_reduced": "Ba8CaY2U4O24",
"formula_anonymous": "AB2C4D8E24",
"energy": -1333.7866930599998,
"energy_per_atom": -8.549914699102564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1267.83469306,
"band_gap": 1.8908,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0132933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.292000Z",
"spacegroup": 47
},
{
"id": "mp-561502",
"created_at": "2022-09-04T14:41:28.441621Z",
"structure_string": "Ba32 B20 N40 F4\n1.0\n4.259564 0.000000 0.000000\n-1.146855 21.110582 0.000000\n-0.005881 -0.643110 21.215550\nBa B N F\n32 20 40 4\ndirect\n0.220403 0.490494 0.416618 Ba\n0.331053 0.197017 0.883838 Ba\n0.124905 0.660146 0.206257 Ba\n0.354679 0.180994 0.496317 Ba\n0.091734 0.669808 0.414388 Ba\n0.117906 0.693568 0.609628 Ba\n0.075142 0.704616 0.804288 Ba\n0.376142 0.168404 0.078341 Ba\n0.623858 0.831596 0.921659 Ba\n0.645321 0.819006 0.503683 Ba\n0.882094 0.306432 0.390372 Ba\n0.131609 0.679829 0.998877 Ba\n0.290429 0.526966 0.749530 Ba\n0.060877 0.023775 0.663131 Ba\n0.868391 0.320171 0.001123 Ba\n0.500000 0.000000 0.500000 Ba\n0.875095 0.339854 0.793743 Ba\n0.213408 0.485952 0.079587 Ba\n0.939123 0.976225 0.336869 Ba\n0.786592 0.514048 0.920413 Ba\n0.779597 0.509506 0.583382 Ba\n0.709571 0.473034 0.250470 Ba\n0.455631 0.981469 0.165298 Ba\n0.668947 0.802983 0.116162 Ba\n0.380128 0.160415 0.290967 Ba\n0.633209 0.797545 0.307669 Ba\n0.366791 0.202455 0.692331 Ba\n0.544369 0.018531 0.834702 Ba\n0.908266 0.330192 0.585612 Ba\n0.924858 0.295384 0.195712 Ba\n0.000000 0.000000 0.000000 Ba\n0.619872 0.839585 0.709033 Ba\n0.638321 0.611700 0.325885 B\n0.500611 0.644572 0.888310 B\n0.095467 0.888137 0.838314 B\n0.330826 0.351318 0.297429 B\n0.079440 0.852116 0.216561 B\n0.342327 0.381397 0.920450 B\n0.505128 0.369409 0.484044 B\n0.499389 0.355428 0.111690 B\n0.093591 0.880978 0.590189 B\n0.738314 0.133677 0.968084 B\n0.904533 0.111863 0.161686 B\n0.757141 0.142078 0.597724 B\n0.920560 0.147884 0.783439 B\n0.261686 0.866323 0.031916 B\n0.242859 0.857922 0.402276 B\n0.494872 0.630591 0.515956 B\n0.669174 0.648682 0.702571 B\n0.657673 0.618603 0.079550 B\n0.361679 0.388300 0.674115 B\n0.906409 0.119022 0.409811 B\n0.370538 0.310176 0.489600 N\n0.405389 0.326463 0.889869 N\n0.122379 0.808893 0.016196 N\n0.191756 0.406462 0.306109 N\n0.674206 0.407878 0.129091 N\n0.586229 0.669737 0.303744 N\n0.003072 0.066767 0.437113 N\n0.311915 0.577507 0.522935 N\n0.363673 0.298435 0.093347 N\n0.154314 0.833272 0.807069 N\n0.554517 0.081449 0.953988 N\n0.840794 0.176511 0.388010 N\n0.170351 0.791700 0.211878 N\n0.108503 0.799025 0.408430 N\n0.577922 0.088517 0.605222 N\n0.263123 0.431109 0.957312 N\n0.629462 0.689824 0.510400 N\n0.636327 0.701565 0.906653 N\n0.976791 0.062331 0.123732 N\n0.445483 0.918551 0.046012 N\n0.719607 0.558790 0.354107 N\n0.688085 0.422493 0.477065 N\n0.996928 0.933233 0.562887 N\n0.936866 0.907215 0.219458 N\n0.829649 0.208300 0.788122 N\n0.413771 0.330263 0.696256 N\n0.422078 0.911483 0.394778 N\n0.877621 0.191107 0.983804 N\n0.280393 0.441210 0.645893 N\n0.570506 0.708025 0.710511 N\n0.891497 0.200975 0.591570 N\n0.023209 0.937669 0.876268 N\n0.594611 0.673537 0.110131 N\n0.325794 0.592122 0.870909 N\n0.808244 0.593538 0.693891 N\n0.063134 0.092785 0.780542 N\n0.159206 0.823489 0.611990 N\n0.845686 0.166728 0.192931 N\n0.736877 0.568891 0.042688 N\n0.429494 0.291975 0.289489 N\n0.552450 0.965497 0.716835 F\n0.447550 0.034503 0.283165 F\n0.784282 0.465762 0.801891 F\n0.215718 0.534238 0.198109 F\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ba",
"B",
"N",
"F"
],
"chemical_system": "B-Ba-F-N",
"density": 4.567052567655792,
"density_atomic": 0.05032126887045692,
"volume": 1907.74203741036,
"volume_molar": 11.967386544848303,
"formula_full": "Ba32 B20 N40 F4",
"formula_reduced": "Ba8B5N10F",
"formula_anonymous": "AB5C8D10",
"energy": -667.70402369,
"energy_per_atom": -6.9552502467708335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -651.41602369,
"band_gap": 2.2163,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.643000Z",
"spacegroup": 2
},
{
"id": "mp-560978",
"created_at": "2022-09-04T14:45:55.260191Z",
"structure_string": "Ba32 Al16 O56\n1.0\n5.707903 -5.940516 0.000000\n5.707903 5.940516 0.000000\n0.000000 0.000000 27.583311\nBa Al O\n32 16 56\ndirect\n0.532944 0.029068 0.088509 Ba\n0.200526 0.200526 0.000000 Ba\n0.505818 0.494181 0.603745 Ba\n0.001343 0.998657 0.569335 Ba\n0.744375 0.255625 0.332343 Ba\n0.005819 0.994182 0.896255 Ba\n0.030415 0.469585 0.750000 Ba\n0.967056 0.470932 0.588509 Ba\n0.469585 0.030415 0.250000 Ba\n0.530415 0.969585 0.750000 Ba\n0.700526 0.700526 0.500000 Ba\n0.998657 0.001343 0.430665 Ba\n0.473798 0.526202 0.250602 Ba\n0.244375 0.755625 0.167657 Ba\n0.470932 0.967056 0.411491 Ba\n0.526202 0.473798 0.749398 Ba\n0.026202 0.973798 0.750602 Ba\n0.994182 0.005818 0.103745 Ba\n0.973798 0.026202 0.249398 Ba\n0.255625 0.744375 0.667657 Ba\n0.755625 0.244375 0.832343 Ba\n0.529068 0.032944 0.588509 Ba\n0.498657 0.501343 0.069335 Ba\n0.970932 0.467056 0.088509 Ba\n0.467056 0.970932 0.911491 Ba\n0.299474 0.299474 0.500000 Ba\n0.501343 0.498657 0.930665 Ba\n0.029068 0.532944 0.911491 Ba\n0.032944 0.529068 0.411491 Ba\n0.969585 0.530415 0.250000 Ba\n0.799474 0.799474 0.000000 Ba\n0.494182 0.505818 0.396255 Ba\n0.694456 0.305544 0.174449 Al\n0.233137 0.233813 0.341320 Al\n0.766863 0.766187 0.658680 Al\n0.733137 0.733813 0.158680 Al\n0.262909 0.737091 0.008532 Al\n0.266187 0.266863 0.158680 Al\n0.805544 0.194456 0.674449 Al\n0.766187 0.766863 0.341320 Al\n0.194456 0.805544 0.325551 Al\n0.737091 0.262909 0.991468 Al\n0.762909 0.237091 0.491468 Al\n0.237091 0.762909 0.508532 Al\n0.305544 0.694456 0.825551 Al\n0.233813 0.233137 0.658680 Al\n0.733813 0.733137 0.841320 Al\n0.266863 0.266187 0.841320 Al\n0.248190 0.751810 0.766428 O\n0.784182 0.215818 0.124020 O\n0.251911 0.748089 0.073888 O\n0.519293 0.729701 0.831008 O\n0.026276 0.726608 0.491026 O\n0.445972 0.183461 0.818281 O\n0.251810 0.748190 0.266428 O\n0.473724 0.773392 0.991026 O\n0.733360 0.758433 0.405913 O\n0.226608 0.526276 0.991026 O\n0.577951 0.695917 0.683408 O\n0.872502 0.127498 0.018814 O\n0.770299 0.980707 0.668992 O\n0.715818 0.284182 0.624020 O\n0.751911 0.248089 0.426112 O\n0.758433 0.733360 0.594087 O\n0.980707 0.770299 0.331008 O\n0.554028 0.816539 0.181719 O\n0.729701 0.519293 0.168992 O\n0.215818 0.784182 0.875980 O\n0.270299 0.480707 0.831008 O\n0.748089 0.251911 0.926112 O\n0.183461 0.445972 0.181719 O\n0.683461 0.945972 0.318281 O\n0.804083 0.922049 0.816592 O\n0.195917 0.077951 0.183408 O\n0.233360 0.258433 0.094087 O\n0.077951 0.195917 0.816592 O\n0.816539 0.554028 0.818281 O\n0.229701 0.019293 0.331008 O\n0.316539 0.054028 0.681719 O\n0.773392 0.473724 0.008974 O\n0.973724 0.273392 0.508974 O\n0.266640 0.241567 0.594087 O\n0.372502 0.627498 0.481186 O\n0.127498 0.872502 0.981186 O\n0.751810 0.248190 0.233572 O\n0.741567 0.766640 0.094087 O\n0.258433 0.233360 0.905913 O\n0.526276 0.226608 0.008974 O\n0.273392 0.973724 0.491026 O\n0.766640 0.741567 0.905913 O\n0.019293 0.229701 0.668992 O\n0.922049 0.804083 0.183408 O\n0.748190 0.251810 0.733572 O\n0.054028 0.316539 0.318281 O\n0.241567 0.266640 0.405913 O\n0.248089 0.751911 0.573888 O\n0.627498 0.372502 0.518814 O\n0.422049 0.304083 0.316592 O\n0.304083 0.422049 0.683408 O\n0.284182 0.715818 0.375980 O\n0.945972 0.683461 0.681719 O\n0.726608 0.026276 0.508974 O\n0.695917 0.577951 0.316592 O\n0.480707 0.270299 0.168992 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 5.079606294873682,
"density_atomic": 0.055597619054388196,
"volume": 1870.5837006844183,
"volume_molar": 10.831652258541613,
"formula_full": "Ba32 Al16 O56",
"formula_reduced": "Ba4Al2O7",
"formula_anonymous": "A2B4C7",
"energy": -729.8264785599999,
"energy_per_atom": -7.0175622938461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -691.35447856,
"band_gap": 3.5745,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.410000Z",
"spacegroup": 64
},
{
"id": "mp-620609",
"created_at": "2022-09-04T14:47:24.865240Z",
"structure_string": "Ba30 Zr28 Se84\n1.0\n12.323008 -0.033628 29.039084\n5.879419 10.830054 29.039084\n-0.056696 -0.033628 31.545550\nBa Zr Se\n30 28 84\ndirect\n0.715882 0.357559 0.076839 Ba\n0.483656 0.807654 0.156777 Ba\n0.156777 0.483656 0.807654 Ba\n0.516344 0.192346 0.843223 Ba\n0.608512 0.250000 0.891488 Ba\n0.357559 0.076839 0.715882 Ba\n0.142441 0.784118 0.423161 Ba\n0.692346 0.016344 0.343223 Ba\n0.284118 0.642441 0.923161 Ba\n0.192346 0.843223 0.516344 Ba\n0.923161 0.284118 0.642441 Ba\n0.784118 0.423161 0.142441 Ba\n0.343223 0.692346 0.016344 Ba\n0.215882 0.576839 0.857559 Ba\n0.656777 0.307654 0.983656 Ba\n0.807654 0.156777 0.483656 Ba\n0.391488 0.750000 0.108512 Ba\n0.423161 0.142441 0.784118 Ba\n0.076839 0.715882 0.357559 Ba\n0.843223 0.516344 0.192346 Ba\n0.250000 0.891488 0.608512 Ba\n0.576839 0.857559 0.215882 Ba\n0.108512 0.391488 0.750000 Ba\n0.891488 0.608512 0.250000 Ba\n0.857559 0.215882 0.576839 Ba\n0.016344 0.343223 0.692346 Ba\n0.307654 0.983656 0.656777 Ba\n0.983656 0.656777 0.307654 Ba\n0.750000 0.108512 0.391488 Ba\n0.642441 0.923161 0.284118 Ba\n0.139390 0.139390 0.139390 Zr\n0.966415 0.966415 0.966415 Zr\n0.360610 0.360610 0.360610 Zr\n0.175366 0.175366 0.175366 Zr\n0.567981 0.567981 0.567981 Zr\n0.212287 0.212287 0.212287 Zr\n0.396724 0.396724 0.396724 Zr\n0.250000 0.250000 0.250000 Zr\n0.896724 0.896724 0.896724 Zr\n0.824634 0.824634 0.824634 Zr\n0.067981 0.067981 0.067981 Zr\n0.639390 0.639390 0.639390 Zr\n0.787713 0.787713 0.787713 Zr\n0.932019 0.932019 0.932019 Zr\n0.466415 0.466415 0.466415 Zr\n0.324634 0.324634 0.324634 Zr\n0.712287 0.712287 0.712287 Zr\n0.432019 0.432019 0.432019 Zr\n0.675366 0.675366 0.675366 Zr\n0.103276 0.103276 0.103276 Zr\n0.287713 0.287713 0.287713 Zr\n0.533585 0.533585 0.533585 Zr\n0.033585 0.033585 0.033585 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.860610 0.860610 0.860610 Zr\n0.603276 0.603276 0.603276 Zr\n0.750000 0.750000 0.750000 Zr\n0.545751 0.203211 0.388332 Se\n0.034773 0.235085 0.883417 Se\n0.079196 0.382507 0.345771 Se\n0.862508 0.689667 0.527221 Se\n0.388332 0.545751 0.203211 Se\n0.883417 0.034773 0.235085 Se\n0.660788 0.480253 0.308094 Se\n0.611668 0.454249 0.796789 Se\n0.839212 0.191906 0.019747 Se\n0.382507 0.345771 0.079196 Se\n0.111668 0.296789 0.954249 Se\n0.160788 0.808094 0.980253 Se\n0.237081 0.583217 0.423034 Se\n0.616583 0.264915 0.465227 Se\n0.519747 0.691906 0.339212 Se\n0.203211 0.388332 0.545751 Se\n0.583217 0.423034 0.237081 Se\n0.004299 0.664609 0.861062 Se\n0.691906 0.339212 0.519747 Se\n0.689667 0.527221 0.862508 Se\n0.420804 0.154229 0.117493 Se\n0.735085 0.534773 0.383417 Se\n0.495701 0.638938 0.835391 Se\n0.345771 0.079196 0.382507 Se\n0.916783 0.262919 0.076966 Se\n0.117493 0.420804 0.154229 Se\n0.480253 0.308094 0.660788 Se\n0.296789 0.954249 0.111668 Se\n0.116583 0.965227 0.764915 Se\n0.617493 0.654229 0.920804 Se\n0.637492 0.972779 0.810333 Se\n0.191906 0.019747 0.839212 Se\n0.465227 0.616583 0.264915 Se\n0.235085 0.883417 0.034773 Se\n0.339212 0.519747 0.691906 Se\n0.189667 0.362508 0.027221 Se\n0.965227 0.764915 0.116583 Se\n0.808094 0.980253 0.160788 Se\n0.361062 0.164609 0.504299 Se\n0.138938 0.995701 0.335391 Se\n0.664609 0.861062 0.004299 Se\n0.534773 0.383417 0.735085 Se\n0.027221 0.189667 0.362508 Se\n0.923034 0.083217 0.737081 Se\n0.423034 0.237081 0.583217 Se\n0.954249 0.111668 0.296789 Se\n0.472779 0.137492 0.310333 Se\n0.076966 0.916783 0.262919 Se\n0.638938 0.835391 0.495701 Se\n0.019747 0.839212 0.191906 Se\n0.888332 0.703211 0.045751 Se\n0.576966 0.762919 0.416783 Se\n0.504299 0.361062 0.164609 Se\n0.920804 0.617493 0.654229 Se\n0.762919 0.416783 0.576966 Se\n0.262919 0.076966 0.916783 Se\n0.654229 0.920804 0.617493 Se\n0.737081 0.923034 0.083217 Se\n0.045751 0.888332 0.703211 Se\n0.164609 0.504299 0.361062 Se\n0.416783 0.576966 0.762919 Se\n0.154229 0.117493 0.420804 Se\n0.835391 0.495701 0.638938 Se\n0.362508 0.027221 0.189667 Se\n0.796789 0.611668 0.454249 Se\n0.310333 0.472779 0.137492 Se\n0.579196 0.845771 0.882507 Se\n0.810333 0.637492 0.972779 Se\n0.703211 0.045751 0.888332 Se\n0.972779 0.810333 0.637492 Se\n0.083217 0.737081 0.923034 Se\n0.527221 0.862508 0.689667 Se\n0.383417 0.735085 0.534773 Se\n0.335391 0.138938 0.995701 Se\n0.845771 0.882507 0.579196 Se\n0.137492 0.310333 0.472779 Se\n0.264915 0.465227 0.616583 Se\n0.764915 0.116583 0.965227 Se\n0.861062 0.004299 0.664609 Se\n0.454249 0.796789 0.611668 Se\n0.995701 0.335391 0.138938 Se\n0.308094 0.660788 0.480253 Se\n0.882507 0.579196 0.845771 Se\n0.980253 0.160788 0.808094 Se\n",
"nsites": 142,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"Se"
],
"chemical_system": "Ba-Se-Zr",
"density": 5.210848604682659,
"density_atomic": 0.033487029020337275,
"volume": 4240.447843663911,
"volume_molar": 17.983502676044047,
"formula_full": "Ba30 Zr28 Se84",
"formula_reduced": "Ba15(ZrSe3)14",
"formula_anonymous": "A14B15C42",
"energy": -866.27768797,
"energy_per_atom": -6.100547098380281,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -826.62968797,
"band_gap": 0.3033999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.414000Z",
"spacegroup": 167
},
{
"id": "mp-769802",
"created_at": "2022-09-04T14:47:00.800816Z",
"structure_string": "Ba2 Zr7 O16\n1.0\n9.359681 -3.282797 0.000000\n9.359681 3.282797 0.000000\n8.208279 0.000000 5.568172\nBa Zr O\n2 7 16\ndirect\n0.333544 0.333544 0.333544 Ba\n0.666456 0.666456 0.666456 Ba\n0.000000 0.000000 0.000000 Zr\n0.885356 0.251880 0.513338 Zr\n0.486662 0.114644 0.748120 Zr\n0.748120 0.486662 0.114644 Zr\n0.251880 0.513338 0.885356 Zr\n0.513338 0.885356 0.251880 Zr\n0.114644 0.748120 0.486662 Zr\n0.233943 0.233943 0.233943 O\n0.961513 0.218546 0.685088 O\n0.846700 0.149831 0.415374 O\n0.584626 0.153300 0.850169 O\n0.314912 0.038487 0.781454 O\n0.781454 0.314912 0.038487 O\n0.850169 0.584626 0.153300 O\n0.431563 0.431563 0.431563 O\n0.568437 0.568437 0.568437 O\n0.149831 0.415374 0.846700 O\n0.218546 0.685088 0.961513 O\n0.685088 0.961513 0.218546 O\n0.415374 0.846700 0.149831 O\n0.153300 0.850169 0.584626 O\n0.038487 0.781454 0.314912 O\n0.766057 0.766057 0.766057 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"O"
],
"chemical_system": "Ba-O-Zr",
"density": 5.674071409745807,
"density_atomic": 0.07306212439157617,
"volume": 342.1745563544334,
"volume_molar": 8.242493371427802,
"formula_full": "Ba2 Zr7 O16",
"formula_reduced": "Ba2Zr7O16",
"formula_anonymous": "A2B7C16",
"energy": -235.76515424,
"energy_per_atom": -9.430606169599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.77315424,
"band_gap": 3.7062,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.693000Z",
"spacegroup": 148
},
{
"id": "mp-568105",
"created_at": "2022-09-04T14:47:20.710214Z",
"structure_string": "Ba2 Zr6 B1 Cl17\n1.0\n-5.909022 5.909022 5.002510\n5.909022 -5.909022 5.002510\n5.909022 5.909022 -5.002510\nBa Zr B Cl\n2 6 1 17\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.233406 0.233406 0.000000 Zr\n0.766594 0.766594 0.000000 Zr\n0.183565 0.067296 0.250862 Zr\n0.932704 0.183565 0.116269 Zr\n0.816435 0.932704 0.749138 Zr\n0.067296 0.816435 0.883731 Zr\n0.000000 0.000000 0.000000 B\n0.871225 0.721834 0.593059 Cl\n0.278166 0.871225 0.149391 Cl\n0.130681 0.595060 0.725741 Cl\n0.540581 0.670422 0.719868 Cl\n0.869319 0.404940 0.274259 Cl\n0.459419 0.329578 0.280132 Cl\n0.820713 0.540581 0.870160 Cl\n0.404940 0.130681 0.535621 Cl\n0.595060 0.869319 0.464379 Cl\n0.128775 0.278166 0.406941 Cl\n0.329578 0.049447 0.870160 Cl\n0.950553 0.820713 0.280132 Cl\n0.721834 0.128775 0.850609 Cl\n0.500000 0.500000 0.000000 Cl\n0.179287 0.459419 0.129840 Cl\n0.049447 0.179287 0.719868 Cl\n0.670422 0.950553 0.129840 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"B",
"Cl"
],
"chemical_system": "B-Ba-Cl-Zr",
"density": 3.4117417422332044,
"density_atomic": 0.037212956677801085,
"volume": 698.6813820012848,
"volume_molar": 16.182913956934875,
"formula_full": "Ba2 Zr6 B1 Cl17",
"formula_reduced": "Ba2Zr6BCl17",
"formula_anonymous": "AB2C6D17",
"energy": -153.6743453,
"energy_per_atom": -5.9105517423076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.2363453,
"band_gap": 0.8424999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.172000Z",
"spacegroup": 87
},
{
"id": "mp-505400",
"created_at": "2022-09-04T14:41:03.826067Z",
"structure_string": "Ba2 Zr4 F20\n1.0\n7.946168 3.111860 0.000000\n-7.946168 3.111860 0.000000\n0.000000 2.552154 8.543925\nBa Zr F\n2 4 20\ndirect\n0.430262 0.569738 0.750000 Ba\n0.569738 0.430262 0.250000 Ba\n0.341762 0.032245 0.903513 Zr\n0.967755 0.658238 0.596487 Zr\n0.658238 0.967755 0.096487 Zr\n0.032245 0.341762 0.403513 Zr\n0.137127 0.552878 0.573886 F\n0.447122 0.862873 0.926114 F\n0.862873 0.447122 0.426114 F\n0.552878 0.137127 0.073886 F\n0.696613 0.303387 0.750000 F\n0.303387 0.696613 0.250000 F\n0.199272 0.800728 0.750000 F\n0.800728 0.199272 0.250000 F\n0.971216 0.244623 0.935833 F\n0.755377 0.028784 0.564167 F\n0.028784 0.755377 0.064167 F\n0.244623 0.971216 0.435833 F\n0.260232 0.374657 0.498330 F\n0.625343 0.739768 0.001670 F\n0.739768 0.625343 0.501670 F\n0.374657 0.260232 0.998330 F\n0.295938 0.168283 0.740839 F\n0.831717 0.704062 0.759161 F\n0.704062 0.831717 0.259161 F\n0.168283 0.295938 0.240839 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"F"
],
"chemical_system": "Ba-F-Zr",
"density": 4.0066260143780275,
"density_atomic": 0.0615330060330951,
"volume": 422.5374587748254,
"volume_molar": 9.786846358133444,
"formula_full": "Ba2 Zr4 F20",
"formula_reduced": "BaZr2F10",
"formula_anonymous": "AB2C10",
"energy": -182.73661249,
"energy_per_atom": -7.028331249615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.49661249,
"band_gap": 5.756399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.721000Z",
"spacegroup": 15
},
{
"id": "mp-1214228",
"created_at": "2022-09-04T14:40:55.039022Z",
"structure_string": "Ba2 Zr2 Si6 O18\n1.0\n3.435037 -5.949658 0.000000\n3.435037 5.949658 0.000000\n0.000000 0.000000 10.205475\nBa Zr Si O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.391423 0.446386 0.250000 Si\n0.553614 0.945037 0.250000 Si\n0.391423 0.945037 0.750000 Si\n0.054963 0.608577 0.250000 Si\n0.553614 0.608577 0.750000 Si\n0.054963 0.446386 0.750000 Si\n0.915678 0.591002 0.117160 O\n0.408998 0.324676 0.117160 O\n0.915678 0.591002 0.382840 O\n0.915678 0.324676 0.617160 O\n0.675324 0.084322 0.117160 O\n0.408998 0.324676 0.382840 O\n0.408998 0.084322 0.617160 O\n0.915678 0.324676 0.882840 O\n0.675324 0.084322 0.382840 O\n0.408998 0.084322 0.882840 O\n0.675324 0.591002 0.617160 O\n0.675324 0.591002 0.882840 O\n0.138877 0.421447 0.250000 O\n0.578553 0.717430 0.250000 O\n0.138877 0.717430 0.750000 O\n0.282570 0.861123 0.250000 O\n0.578553 0.861123 0.750000 O\n0.282570 0.421447 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Zr",
"density": 3.6368094302017155,
"density_atomic": 0.0671230049926528,
"volume": 417.1446138781308,
"volume_molar": 8.97179850732126,
"formula_full": "Ba2 Zr2 Si6 O18",
"formula_reduced": "BaZr(SiO3)3",
"formula_anonymous": "ABC3D9",
"energy": -239.54904939000005,
"energy_per_atom": -8.555323192500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.18304939,
"band_gap": 4.6556,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.338000Z",
"spacegroup": 188
},
{
"id": "mp-1079300",
"created_at": "2022-09-04T14:45:35.250408Z",
"structure_string": "Ba2 Zr2 Se6\n1.0\n3.631310 -6.289614 0.000000\n3.631310 6.289614 0.000000\n0.000000 0.000000 6.449106\nBa Zr Se\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.172573 0.827427 0.250000 Se\n0.172573 0.345147 0.250000 Se\n0.654853 0.827427 0.250000 Se\n0.827427 0.172573 0.750000 Se\n0.827427 0.654853 0.750000 Se\n0.345147 0.172573 0.750000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"Se"
],
"chemical_system": "Ba-Se-Zr",
"density": 5.247078595581919,
"density_atomic": 0.03394557506085462,
"volume": 294.58920587065876,
"volume_molar": 17.740576641297253,
"formula_full": "Ba2 Zr2 Se6",
"formula_reduced": "BaZrSe3",
"formula_anonymous": "ABC3",
"energy": -60.62030293,
"energy_per_atom": -6.062030293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.78830293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.131000Z",
"spacegroup": 194
},
{
"id": "mp-1096801",
"created_at": "2022-09-04T14:44:00.381757Z",
"structure_string": "Ba2 Zr2 P4\n1.0\n1.975057 -3.420899 0.000000\n1.975057 3.420899 0.000000\n0.000000 0.000000 15.369804\nBa Zr P\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.250000 Zr\n0.000000 0.000000 0.750000 Zr\n0.333333 0.666667 0.349244 P\n0.666667 0.333333 0.849244 P\n0.333333 0.666667 0.150756 P\n0.666667 0.333333 0.650756 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"P"
],
"chemical_system": "Ba-P-Zr",
"density": 4.645204224732904,
"density_atomic": 0.0385187137266907,
"volume": 207.69125513286744,
"volume_molar": 15.634324662890002,
"formula_full": "Ba2 Zr2 P4",
"formula_reduced": "BaZrP2",
"formula_anonymous": "ABC2",
"energy": -49.54447321,
"energy_per_atom": -6.19305915125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.54447321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.344000Z",
"spacegroup": 194
}
]
}