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_anonymous&page=1760",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=1758",
"results": [
{
"id": "mp-1037500",
"created_at": "2022-09-04T14:39:37.546764Z",
"structure_string": "Ba1 Mg30 Fe1 O32\n1.0\n8.662677 0.000000 0.000000\n0.000000 8.662677 0.000000\n0.000000 0.000000 8.643235\nBa Mg Fe O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242243 0.242243 0.000000 Mg\n0.757757 0.242243 0.000000 Mg\n0.242243 0.757757 0.000000 Mg\n0.757757 0.757757 0.000000 Mg\n0.249490 0.249490 0.500000 Mg\n0.750510 0.249490 0.500000 Mg\n0.249490 0.750510 0.500000 Mg\n0.750510 0.750510 0.500000 Mg\n0.250867 0.000000 0.250796 Mg\n0.749133 0.000000 0.250796 Mg\n0.242447 0.500000 0.257211 Mg\n0.757553 0.500000 0.257211 Mg\n0.250867 0.000000 0.749204 Mg\n0.749133 0.000000 0.749204 Mg\n0.242447 0.500000 0.742789 Mg\n0.757553 0.500000 0.742789 Mg\n0.000000 0.250867 0.250796 Mg\n0.500000 0.242447 0.257211 Mg\n0.000000 0.749133 0.250796 Mg\n0.500000 0.757553 0.257211 Mg\n0.000000 0.250867 0.749204 Mg\n0.500000 0.242447 0.742789 Mg\n0.000000 0.749133 0.749204 Mg\n0.500000 0.757553 0.742789 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.252504 O\n0.500000 0.000000 0.256274 O\n0.000000 0.500000 0.256274 O\n0.500000 0.500000 0.279284 O\n0.000000 0.000000 0.747496 O\n0.500000 0.000000 0.743726 O\n0.000000 0.500000 0.743726 O\n0.500000 0.500000 0.720716 O\n0.250217 0.250217 0.249495 O\n0.749783 0.250217 0.249495 O\n0.250217 0.749783 0.249495 O\n0.749783 0.749783 0.249495 O\n0.250217 0.250217 0.750505 O\n0.749783 0.250217 0.750505 O\n0.250217 0.749783 0.750505 O\n0.749783 0.749783 0.750505 O\n0.250508 0.000000 0.000000 O\n0.749492 0.000000 0.000000 O\n0.221269 0.500000 0.000000 O\n0.778731 0.500000 0.000000 O\n0.248723 0.000000 0.500000 O\n0.751277 0.000000 0.500000 O\n0.244290 0.500000 0.500000 O\n0.755710 0.500000 0.500000 O\n0.000000 0.250508 0.000000 O\n0.500000 0.221269 0.000000 O\n0.000000 0.749492 0.000000 O\n0.500000 0.778731 0.000000 O\n0.000000 0.248723 0.500000 O\n0.500000 0.244290 0.500000 O\n0.000000 0.751277 0.500000 O\n0.500000 0.755710 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O",
"density": 3.672056710182197,
"density_atomic": 0.09867324481859409,
"volume": 648.6054058287112,
"volume_molar": 6.103114143120975,
"formula_full": "Ba1 Mg30 Fe1 O32",
"formula_reduced": "BaMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -403.5112991,
"energy_per_atom": -6.3048640484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.2712991,
"band_gap": 3.0322,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.403000Z",
"spacegroup": 123
},
{
"id": "mp-1036730",
"created_at": "2022-09-04T14:39:45.285056Z",
"structure_string": "Mg30 Si1 Sn1 O32\n1.0\n8.640954 0.000000 0.000000\n0.000000 8.640954 0.000000\n0.000000 0.000000 8.604745\nMg Si Sn O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256767 0.000000 0.253301 Mg\n0.256767 0.000000 0.746699 Mg\n0.743233 0.000000 0.253301 Mg\n0.743233 0.000000 0.746699 Mg\n0.250976 0.500000 0.250572 Mg\n0.250976 0.500000 0.749428 Mg\n0.749024 0.500000 0.250572 Mg\n0.749024 0.500000 0.749428 Mg\n0.000000 0.256767 0.253301 Mg\n0.000000 0.256767 0.746699 Mg\n0.500000 0.250976 0.250572 Mg\n0.500000 0.250976 0.749428 Mg\n0.000000 0.743233 0.253301 Mg\n0.000000 0.743233 0.746699 Mg\n0.500000 0.749024 0.250572 Mg\n0.500000 0.749024 0.749428 Mg\n0.254367 0.254367 0.000000 Mg\n0.251508 0.251508 0.500000 Mg\n0.745633 0.254367 0.000000 Mg\n0.748492 0.251508 0.500000 Mg\n0.254367 0.745633 0.000000 Mg\n0.251508 0.748492 0.500000 Mg\n0.745633 0.745633 0.000000 Mg\n0.748492 0.748492 0.500000 Mg\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Sn\n0.000000 0.270820 0.000000 O\n0.000000 0.264096 0.500000 O\n0.500000 0.253690 0.000000 O\n0.500000 0.252527 0.500000 O\n0.000000 0.729180 0.000000 O\n0.000000 0.735904 0.500000 O\n0.500000 0.746310 0.000000 O\n0.500000 0.747473 0.500000 O\n0.249346 0.249346 0.249840 O\n0.249346 0.249346 0.750160 O\n0.750654 0.249346 0.249840 O\n0.750654 0.249346 0.750160 O\n0.249346 0.750654 0.249840 O\n0.249346 0.750654 0.750160 O\n0.750654 0.750654 0.249840 O\n0.750654 0.750654 0.750160 O\n0.000000 0.000000 0.272749 O\n0.000000 0.000000 0.727251 O\n0.500000 0.000000 0.251426 O\n0.500000 0.000000 0.748574 O\n0.000000 0.500000 0.251426 O\n0.000000 0.500000 0.748574 O\n0.500000 0.500000 0.250401 O\n0.500000 0.500000 0.749599 O\n0.270820 0.000000 0.000000 O\n0.264096 0.000000 0.500000 O\n0.729180 0.000000 0.000000 O\n0.735904 0.000000 0.500000 O\n0.253690 0.500000 0.000000 O\n0.252527 0.500000 0.500000 O\n0.746310 0.500000 0.000000 O\n0.747473 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.5871877830272783,
"density_atomic": 0.09961358792913652,
"volume": 642.4826304372106,
"volume_molar": 6.04550130679366,
"formula_full": "Mg30 Si1 Sn1 O32",
"formula_reduced": "Mg30SiSnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.78507648,
"energy_per_atom": -6.24664182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.80107648,
"band_gap": 0.5617999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.978000Z",
"spacegroup": 123
},
{
"id": "mp-1037244",
"created_at": "2022-09-04T14:43:49.895921Z",
"structure_string": "Mg30 Zn1 Fe1 O32\n1.0\n8.531845 0.000000 0.000000\n0.000000 8.531845 0.000000\n0.000000 0.000000 8.520003\nMg Zn Fe O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250765 0.000000 0.249929 Mg\n0.250765 0.000000 0.750071 Mg\n0.749235 0.000000 0.249929 Mg\n0.749235 0.000000 0.750071 Mg\n0.249949 0.500000 0.250160 Mg\n0.249949 0.500000 0.749840 Mg\n0.750051 0.500000 0.250160 Mg\n0.750051 0.500000 0.749840 Mg\n0.000000 0.250765 0.249929 Mg\n0.000000 0.250765 0.750071 Mg\n0.500000 0.249949 0.250160 Mg\n0.500000 0.249949 0.749840 Mg\n0.000000 0.749235 0.249929 Mg\n0.000000 0.749235 0.750071 Mg\n0.500000 0.750051 0.250160 Mg\n0.500000 0.750051 0.749840 Mg\n0.250002 0.250002 0.000000 Mg\n0.249767 0.249767 0.500000 Mg\n0.749998 0.250002 0.000000 Mg\n0.750233 0.249767 0.500000 Mg\n0.250002 0.749998 0.000000 Mg\n0.249767 0.750233 0.500000 Mg\n0.749998 0.749998 0.000000 Mg\n0.750233 0.750233 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Fe\n0.000000 0.253279 0.000000 O\n0.000000 0.255517 0.500000 O\n0.500000 0.250089 0.000000 O\n0.500000 0.250386 0.500000 O\n0.000000 0.746721 0.000000 O\n0.000000 0.744483 0.500000 O\n0.500000 0.749911 0.000000 O\n0.500000 0.749614 0.500000 O\n0.249590 0.249590 0.249846 O\n0.249590 0.249590 0.750154 O\n0.750410 0.249590 0.249846 O\n0.750410 0.249590 0.750154 O\n0.249590 0.750410 0.249846 O\n0.249590 0.750410 0.750154 O\n0.750410 0.750410 0.249846 O\n0.750410 0.750410 0.750154 O\n0.000000 0.000000 0.251296 O\n0.000000 0.000000 0.748704 O\n0.500000 0.000000 0.249696 O\n0.500000 0.000000 0.750304 O\n0.000000 0.500000 0.249696 O\n0.000000 0.500000 0.750304 O\n0.500000 0.500000 0.249886 O\n0.500000 0.500000 0.750114 O\n0.253279 0.000000 0.000000 O\n0.255517 0.000000 0.500000 O\n0.746721 0.000000 0.000000 O\n0.744483 0.000000 0.500000 O\n0.250089 0.500000 0.000000 O\n0.250386 0.500000 0.500000 O\n0.749911 0.500000 0.000000 O\n0.749614 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Zn",
"density": 3.6477345403943886,
"density_atomic": 0.10319396805935145,
"volume": 620.1912883434305,
"volume_molar": 5.835748807077947,
"formula_full": "Mg30 Zn1 Fe1 O32",
"formula_reduced": "Mg30ZnFeO32",
"formula_anonymous": "ABC30D32",
"energy": -405.50209648,
"energy_per_atom": -6.3359702575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.26209648,
"band_gap": 3.21,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0016847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.493000Z",
"spacegroup": 123
},
{
"id": "mp-1037359",
"created_at": "2022-09-04T14:43:56.402133Z",
"structure_string": "Mg30 Zn1 Sn1 O32\n1.0\n8.598420 0.000000 0.000000\n0.000000 8.598420 0.000000\n0.000000 0.000000 8.576041\nMg Zn Sn O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254921 0.000000 0.245476 Mg\n0.254921 0.000000 0.754524 Mg\n0.745079 0.000000 0.245476 Mg\n0.745079 0.000000 0.754524 Mg\n0.250175 0.500000 0.249586 Mg\n0.250175 0.500000 0.750414 Mg\n0.749825 0.500000 0.249586 Mg\n0.749825 0.500000 0.750414 Mg\n0.000000 0.254921 0.245476 Mg\n0.000000 0.254921 0.754524 Mg\n0.500000 0.250175 0.249586 Mg\n0.500000 0.250175 0.750414 Mg\n0.000000 0.745079 0.245476 Mg\n0.000000 0.745079 0.754524 Mg\n0.500000 0.749825 0.249586 Mg\n0.500000 0.749825 0.750414 Mg\n0.250050 0.250050 0.000000 Mg\n0.254236 0.254236 0.500000 Mg\n0.749950 0.250050 0.000000 Mg\n0.745764 0.254236 0.500000 Mg\n0.250050 0.749950 0.000000 Mg\n0.254236 0.745764 0.500000 Mg\n0.749950 0.749950 0.000000 Mg\n0.745764 0.745764 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.258506 0.000000 O\n0.000000 0.269803 0.500000 O\n0.500000 0.251212 0.000000 O\n0.500000 0.253204 0.500000 O\n0.000000 0.741494 0.000000 O\n0.000000 0.730197 0.500000 O\n0.500000 0.748788 0.000000 O\n0.500000 0.746796 0.500000 O\n0.249238 0.249238 0.250350 O\n0.249238 0.249238 0.749650 O\n0.750762 0.249238 0.250350 O\n0.750762 0.249238 0.749650 O\n0.249238 0.750762 0.250350 O\n0.249238 0.750762 0.749650 O\n0.750762 0.750762 0.250350 O\n0.750762 0.750762 0.749650 O\n0.000000 0.000000 0.231030 O\n0.000000 0.000000 0.768970 O\n0.500000 0.000000 0.247575 O\n0.500000 0.000000 0.752425 O\n0.000000 0.500000 0.247575 O\n0.000000 0.500000 0.752425 O\n0.500000 0.500000 0.249540 O\n0.500000 0.500000 0.750460 O\n0.258506 0.000000 0.000000 O\n0.269803 0.000000 0.500000 O\n0.741494 0.000000 0.000000 O\n0.730197 0.000000 0.500000 O\n0.251212 0.500000 0.000000 O\n0.253204 0.500000 0.500000 O\n0.748788 0.500000 0.000000 O\n0.746796 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Zn",
"density": 3.7326384698102637,
"density_atomic": 0.1009382603573083,
"volume": 634.0509512790129,
"volume_molar": 5.966162621272059,
"formula_full": "Mg30 Zn1 Sn1 O32",
"formula_reduced": "Mg30ZnSnO32",
"formula_anonymous": "ABC30D32",
"energy": -398.26079366,
"energy_per_atom": -6.2228249009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.27679366,
"band_gap": 2.092199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.119000Z",
"spacegroup": 123
},
{
"id": "mp-1095705",
"created_at": "2022-09-04T14:43:53.041720Z",
"structure_string": "Li1 Mg30 Ti1 O32\n1.0\n8.519224 0.000000 0.000000\n0.000000 8.519224 0.000000\n0.000000 0.000000 8.505511\nLi Mg Ti O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250843 0.000000 0.255421 Mg\n0.250843 0.000000 0.744579 Mg\n0.749157 0.000000 0.255421 Mg\n0.749157 0.000000 0.744579 Mg\n0.250059 0.500000 0.251066 Mg\n0.250059 0.500000 0.748934 Mg\n0.749941 0.500000 0.251066 Mg\n0.749941 0.500000 0.748934 Mg\n0.000000 0.250843 0.255421 Mg\n0.000000 0.250843 0.744579 Mg\n0.500000 0.250059 0.251066 Mg\n0.500000 0.250059 0.748934 Mg\n0.000000 0.749157 0.255421 Mg\n0.000000 0.749157 0.744579 Mg\n0.500000 0.749941 0.251066 Mg\n0.500000 0.749941 0.748934 Mg\n0.251222 0.251222 0.000000 Mg\n0.247304 0.247304 0.500000 Mg\n0.748778 0.251222 0.000000 Mg\n0.752696 0.247304 0.500000 Mg\n0.251222 0.748778 0.000000 Mg\n0.247304 0.752696 0.500000 Mg\n0.748778 0.748778 0.000000 Mg\n0.752696 0.752696 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.249655 0.000000 O\n0.000000 0.254399 0.500000 O\n0.500000 0.249846 0.000000 O\n0.500000 0.250490 0.500000 O\n0.000000 0.750345 0.000000 O\n0.000000 0.745601 0.500000 O\n0.500000 0.750154 0.000000 O\n0.500000 0.749510 0.500000 O\n0.249357 0.249357 0.249243 O\n0.249357 0.249357 0.750757 O\n0.750643 0.249357 0.249243 O\n0.750643 0.249357 0.750757 O\n0.249357 0.750643 0.249243 O\n0.249357 0.750643 0.750757 O\n0.750643 0.750643 0.249243 O\n0.750643 0.750643 0.750757 O\n0.000000 0.000000 0.235248 O\n0.000000 0.000000 0.764752 O\n0.500000 0.000000 0.248361 O\n0.500000 0.000000 0.751639 O\n0.000000 0.500000 0.248361 O\n0.000000 0.500000 0.751639 O\n0.500000 0.500000 0.249268 O\n0.500000 0.500000 0.750732 O\n0.249655 0.000000 0.000000 O\n0.254399 0.000000 0.500000 O\n0.750345 0.000000 0.000000 O\n0.745601 0.000000 0.500000 O\n0.249846 0.500000 0.000000 O\n0.250490 0.500000 0.500000 O\n0.750154 0.500000 0.000000 O\n0.749510 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.486045928127798,
"density_atomic": 0.10367629968830175,
"volume": 617.305982104041,
"volume_molar": 5.80859924409465,
"formula_full": "Li1 Mg30 Ti1 O32",
"formula_reduced": "LiMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -410.45558342,
"energy_per_atom": -6.4133684909375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.47158342,
"band_gap": 0.4660000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0004815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.778000Z",
"spacegroup": 123
},
{
"id": "mp-1037485",
"created_at": "2022-09-04T14:43:53.169852Z",
"structure_string": "Ba1 Mg30 Fe1 O32\n1.0\n8.672308 0.000000 0.000000\n0.000000 8.672308 0.000000\n0.000000 0.000000 8.646168\nBa Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259112 0.000000 0.242753 Mg\n0.259112 0.000000 0.757247 Mg\n0.740888 0.000000 0.242753 Mg\n0.740888 0.000000 0.757247 Mg\n0.250764 0.500000 0.249066 Mg\n0.250764 0.500000 0.750934 Mg\n0.749236 0.500000 0.249066 Mg\n0.749236 0.500000 0.750934 Mg\n0.000000 0.259112 0.242753 Mg\n0.000000 0.259112 0.757247 Mg\n0.500000 0.250764 0.249066 Mg\n0.500000 0.250764 0.750934 Mg\n0.000000 0.740888 0.242753 Mg\n0.000000 0.740888 0.757247 Mg\n0.500000 0.749236 0.249066 Mg\n0.500000 0.749236 0.750934 Mg\n0.250016 0.250016 0.000000 Mg\n0.257449 0.257449 0.500000 Mg\n0.749984 0.250016 0.000000 Mg\n0.742551 0.257449 0.500000 Mg\n0.250016 0.749984 0.000000 Mg\n0.257449 0.742551 0.500000 Mg\n0.749984 0.749984 0.000000 Mg\n0.742551 0.742551 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.261918 0.000000 O\n0.000000 0.278814 0.500000 O\n0.500000 0.252108 0.000000 O\n0.500000 0.255658 0.500000 O\n0.000000 0.738082 0.000000 O\n0.000000 0.721186 0.500000 O\n0.500000 0.747892 0.000000 O\n0.500000 0.744342 0.500000 O\n0.248875 0.248875 0.250672 O\n0.248875 0.248875 0.749328 O\n0.751125 0.248875 0.250672 O\n0.751125 0.248875 0.749328 O\n0.248875 0.751125 0.250672 O\n0.248875 0.751125 0.749328 O\n0.751125 0.751125 0.250672 O\n0.751125 0.751125 0.749328 O\n0.000000 0.000000 0.222368 O\n0.000000 0.000000 0.777632 O\n0.500000 0.000000 0.245506 O\n0.500000 0.000000 0.754494 O\n0.000000 0.500000 0.245506 O\n0.000000 0.500000 0.754494 O\n0.500000 0.500000 0.249016 O\n0.500000 0.500000 0.750984 O\n0.261918 0.000000 0.000000 O\n0.278814 0.000000 0.500000 O\n0.738082 0.000000 0.000000 O\n0.721186 0.000000 0.500000 O\n0.252108 0.500000 0.000000 O\n0.255658 0.500000 0.500000 O\n0.747892 0.500000 0.000000 O\n0.744342 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O",
"density": 3.662662370808312,
"density_atomic": 0.09842080592069312,
"volume": 650.2690097007619,
"volume_molar": 6.118767981693428,
"formula_full": "Ba1 Mg30 Fe1 O32",
"formula_reduced": "BaMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -403.63224897,
"energy_per_atom": -6.30675389015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.39224897,
"band_gap": 2.6279000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0022512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.281000Z",
"spacegroup": 123
},
{
"id": "mp-1039719",
"created_at": "2022-09-04T14:43:55.297351Z",
"structure_string": "Na1 Mg30 C1 O32\n1.0\n8.526511 0.000000 0.000000\n0.000000 8.526511 0.000000\n0.000000 0.000000 8.458262\nNa Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251051 0.000000 0.250505 Mg\n0.251051 0.000000 0.749495 Mg\n0.748949 0.000000 0.250505 Mg\n0.748949 0.000000 0.749495 Mg\n0.249970 0.500000 0.249468 Mg\n0.249970 0.500000 0.750532 Mg\n0.750030 0.500000 0.249468 Mg\n0.750030 0.500000 0.750532 Mg\n0.000000 0.251051 0.250505 Mg\n0.000000 0.251051 0.749495 Mg\n0.500000 0.249970 0.249468 Mg\n0.500000 0.249970 0.750532 Mg\n0.000000 0.748949 0.250505 Mg\n0.000000 0.748949 0.749495 Mg\n0.500000 0.750030 0.249468 Mg\n0.500000 0.750030 0.750532 Mg\n0.248676 0.248676 0.000000 Mg\n0.247826 0.247826 0.500000 Mg\n0.751324 0.248676 0.000000 Mg\n0.752174 0.247826 0.500000 Mg\n0.248676 0.751324 0.000000 Mg\n0.247826 0.752174 0.500000 Mg\n0.751324 0.751324 0.000000 Mg\n0.752174 0.752174 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.260160 0.000000 O\n0.000000 0.245434 0.500000 O\n0.500000 0.251557 0.000000 O\n0.500000 0.248511 0.500000 O\n0.000000 0.739840 0.000000 O\n0.000000 0.754566 0.500000 O\n0.500000 0.748443 0.000000 O\n0.500000 0.751489 0.500000 O\n0.248791 0.248791 0.250763 O\n0.248791 0.248791 0.749237 O\n0.751209 0.248791 0.250763 O\n0.751209 0.248791 0.749237 O\n0.248791 0.751209 0.250763 O\n0.248791 0.751209 0.749237 O\n0.751209 0.751209 0.250763 O\n0.751209 0.751209 0.749237 O\n0.000000 0.000000 0.287029 O\n0.000000 0.000000 0.712971 O\n0.500000 0.000000 0.254164 O\n0.500000 0.000000 0.745836 O\n0.000000 0.500000 0.254164 O\n0.000000 0.500000 0.745836 O\n0.500000 0.500000 0.251454 O\n0.500000 0.500000 0.748546 O\n0.260160 0.000000 0.000000 O\n0.245434 0.000000 0.500000 O\n0.739840 0.000000 0.000000 O\n0.754566 0.000000 0.500000 O\n0.251557 0.500000 0.000000 O\n0.248511 0.500000 0.500000 O\n0.748443 0.500000 0.000000 O\n0.751489 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-Na-O",
"density": 3.4460422750804818,
"density_atomic": 0.10407732634878862,
"volume": 614.9274029726736,
"volume_molar": 5.786217777941692,
"formula_full": "Na1 Mg30 C1 O32",
"formula_reduced": "NaMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -398.70360543,
"energy_per_atom": -6.22974383484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.71960543,
"band_gap": 0.4779,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0042409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.583000Z",
"spacegroup": 123
},
{
"id": "mp-1038043",
"created_at": "2022-09-04T14:43:58.265038Z",
"structure_string": "Na1 Mg30 Mn1 O32\n1.0\n8.554087 0.000000 0.000000\n0.000000 8.554087 0.000000\n0.000000 0.000000 8.503884\nNa Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252815 0.000000 0.252513 Mg\n0.252815 0.000000 0.747487 Mg\n0.747185 0.000000 0.252513 Mg\n0.747185 0.000000 0.747487 Mg\n0.250211 0.500000 0.250947 Mg\n0.250211 0.500000 0.749053 Mg\n0.749789 0.500000 0.250947 Mg\n0.749789 0.500000 0.749053 Mg\n0.000000 0.252815 0.252513 Mg\n0.000000 0.252815 0.747487 Mg\n0.500000 0.250211 0.250947 Mg\n0.500000 0.250211 0.749053 Mg\n0.000000 0.747185 0.252513 Mg\n0.000000 0.747185 0.747487 Mg\n0.500000 0.749789 0.250947 Mg\n0.500000 0.749789 0.749053 Mg\n0.251099 0.251099 0.000000 Mg\n0.248928 0.248928 0.500000 Mg\n0.748901 0.251099 0.000000 Mg\n0.751072 0.248928 0.500000 Mg\n0.251099 0.748901 0.000000 Mg\n0.248928 0.751072 0.500000 Mg\n0.748901 0.748901 0.000000 Mg\n0.751072 0.751072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.250602 0.000000 O\n0.000000 0.261539 0.500000 O\n0.500000 0.249857 0.000000 O\n0.500000 0.251948 0.500000 O\n0.000000 0.749398 0.000000 O\n0.000000 0.738461 0.500000 O\n0.500000 0.750143 0.000000 O\n0.500000 0.748052 0.500000 O\n0.249155 0.249155 0.249282 O\n0.249155 0.249155 0.750718 O\n0.750845 0.249155 0.249282 O\n0.750845 0.249155 0.750718 O\n0.249155 0.750845 0.249282 O\n0.249155 0.750845 0.750718 O\n0.750845 0.750845 0.249282 O\n0.750845 0.750845 0.750718 O\n0.000000 0.000000 0.227160 O\n0.000000 0.000000 0.772840 O\n0.500000 0.000000 0.246805 O\n0.500000 0.000000 0.753195 O\n0.000000 0.500000 0.246805 O\n0.000000 0.500000 0.753195 O\n0.500000 0.500000 0.248826 O\n0.500000 0.500000 0.751174 O\n0.250602 0.000000 0.000000 O\n0.261539 0.000000 0.500000 O\n0.749398 0.000000 0.000000 O\n0.738461 0.000000 0.500000 O\n0.249857 0.500000 0.000000 O\n0.251948 0.500000 0.500000 O\n0.750143 0.500000 0.000000 O\n0.748052 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.5200476186609357,
"density_atomic": 0.10285261088750282,
"volume": 622.2496390490401,
"volume_molar": 5.85511705345705,
"formula_full": "Na1 Mg30 Mn1 O32",
"formula_reduced": "NaMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.40421109,
"energy_per_atom": -6.36569079828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.75221109,
"band_gap": 1.6848,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0038262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.504000Z",
"spacegroup": 123
},
{
"id": "mp-1098637",
"created_at": "2022-09-04T14:43:46.752916Z",
"structure_string": "K1 Mg30 Al1 O32\n1.0\n8.570336 0.000000 0.000000\n0.000000 8.570336 0.000000\n0.000000 0.000000 8.528482\nK Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252777 0.000000 0.250797 Mg\n0.252777 0.000000 0.749203 Mg\n0.747223 0.000000 0.250797 Mg\n0.747223 0.000000 0.749203 Mg\n0.249957 0.500000 0.251249 Mg\n0.249957 0.500000 0.748751 Mg\n0.750043 0.500000 0.251249 Mg\n0.750043 0.500000 0.748751 Mg\n0.000000 0.252777 0.250797 Mg\n0.000000 0.252777 0.749203 Mg\n0.500000 0.249957 0.251249 Mg\n0.500000 0.249957 0.748751 Mg\n0.000000 0.747223 0.250797 Mg\n0.000000 0.747223 0.749203 Mg\n0.500000 0.750043 0.251249 Mg\n0.500000 0.750043 0.748751 Mg\n0.250407 0.250407 0.000000 Mg\n0.251312 0.251312 0.500000 Mg\n0.749593 0.250407 0.000000 Mg\n0.748688 0.251312 0.500000 Mg\n0.250407 0.749593 0.000000 Mg\n0.251312 0.748688 0.500000 Mg\n0.749593 0.749593 0.000000 Mg\n0.748688 0.748688 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.240112 0.000000 O\n0.000000 0.272663 0.500000 O\n0.500000 0.248917 0.000000 O\n0.500000 0.253362 0.500000 O\n0.000000 0.759888 0.000000 O\n0.000000 0.727337 0.500000 O\n0.500000 0.751083 0.000000 O\n0.500000 0.746638 0.500000 O\n0.249225 0.249225 0.249471 O\n0.249225 0.249225 0.750529 O\n0.750775 0.249225 0.249471 O\n0.750775 0.249225 0.750529 O\n0.249225 0.750775 0.249471 O\n0.249225 0.750775 0.750529 O\n0.750775 0.750775 0.249471 O\n0.750775 0.750775 0.750529 O\n0.000000 0.000000 0.215663 O\n0.000000 0.000000 0.784337 O\n0.500000 0.000000 0.243858 O\n0.500000 0.000000 0.756142 O\n0.000000 0.500000 0.243858 O\n0.000000 0.500000 0.756142 O\n0.500000 0.500000 0.248251 O\n0.500000 0.500000 0.751749 O\n0.240112 0.000000 0.000000 O\n0.272663 0.000000 0.500000 O\n0.759888 0.000000 0.000000 O\n0.727337 0.000000 0.500000 O\n0.248917 0.500000 0.000000 O\n0.253362 0.500000 0.500000 O\n0.751083 0.500000 0.000000 O\n0.746638 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-K-Mg-O",
"density": 3.465191467971771,
"density_atomic": 0.10216744654422412,
"volume": 626.4226244736087,
"volume_molar": 5.894383155982331,
"formula_full": "K1 Mg30 Al1 O32",
"formula_reduced": "KMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -402.76120079,
"energy_per_atom": -6.29314376234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.77720079,
"band_gap": 4.2468,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.094000Z",
"spacegroup": 123
},
{
"id": "mp-1037798",
"created_at": "2022-09-04T14:43:56.767676Z",
"structure_string": "Ca1 Mg30 Bi1 O32\n1.0\n8.672943 0.000000 0.000000\n0.000000 8.672943 0.000000\n0.000000 0.000000 8.672450\nCa Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246060 0.246060 0.000000 Mg\n0.753940 0.246060 0.000000 Mg\n0.246060 0.753940 0.000000 Mg\n0.753940 0.753940 0.000000 Mg\n0.249318 0.249318 0.500000 Mg\n0.750682 0.249318 0.500000 Mg\n0.249318 0.750682 0.500000 Mg\n0.750682 0.750682 0.500000 Mg\n0.252154 0.000000 0.254242 Mg\n0.747846 0.000000 0.254242 Mg\n0.243113 0.500000 0.257568 Mg\n0.756887 0.500000 0.257568 Mg\n0.252154 0.000000 0.745758 Mg\n0.747846 0.000000 0.745758 Mg\n0.243113 0.500000 0.742432 Mg\n0.756887 0.500000 0.742432 Mg\n0.000000 0.252154 0.254242 Mg\n0.500000 0.243113 0.257568 Mg\n0.000000 0.747846 0.254242 Mg\n0.500000 0.756887 0.257568 Mg\n0.000000 0.252154 0.745758 Mg\n0.500000 0.243113 0.742432 Mg\n0.000000 0.747846 0.745758 Mg\n0.500000 0.756887 0.742432 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.262596 O\n0.500000 0.000000 0.255080 O\n0.000000 0.500000 0.255080 O\n0.500000 0.500000 0.269213 O\n0.000000 0.000000 0.737404 O\n0.500000 0.000000 0.744920 O\n0.000000 0.500000 0.744920 O\n0.500000 0.500000 0.730787 O\n0.250687 0.250687 0.249309 O\n0.749313 0.250687 0.249309 O\n0.250687 0.749313 0.249309 O\n0.749313 0.749313 0.249309 O\n0.250687 0.250687 0.750691 O\n0.749313 0.250687 0.750691 O\n0.250687 0.749313 0.750691 O\n0.749313 0.749313 0.750691 O\n0.260118 0.000000 0.000000 O\n0.739882 0.000000 0.000000 O\n0.232580 0.500000 0.000000 O\n0.767420 0.500000 0.000000 O\n0.251800 0.000000 0.500000 O\n0.748200 0.000000 0.500000 O\n0.247518 0.500000 0.500000 O\n0.752482 0.500000 0.500000 O\n0.000000 0.260118 0.000000 O\n0.500000 0.232580 0.000000 O\n0.000000 0.739882 0.000000 O\n0.500000 0.767420 0.000000 O\n0.000000 0.251800 0.500000 O\n0.500000 0.247518 0.500000 O\n0.000000 0.748200 0.500000 O\n0.500000 0.752482 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Mg-O",
"density": 3.7932871523081757,
"density_atomic": 0.09810817228177444,
"volume": 652.3411710921179,
"volume_molar": 6.138266181031214,
"formula_full": "Ca1 Mg30 Bi1 O32",
"formula_reduced": "CaMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.62926263,
"energy_per_atom": -6.22858222859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.64526263,
"band_gap": 0.1450999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.503000Z",
"spacegroup": 123
},
{
"id": "mp-1040094",
"created_at": "2022-09-04T14:43:58.257873Z",
"structure_string": "Li1 Mg30 Cr1 O32\n1.0\n8.504186 0.000000 0.000000\n0.000000 8.508810 0.000000\n0.000000 0.000000 8.508810\nLi Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.244816 0.244816 Mg\n0.000000 0.244816 0.755184 Mg\n0.000000 0.755184 0.244816 Mg\n0.000000 0.755184 0.755184 Mg\n0.500000 0.248678 0.248678 Mg\n0.500000 0.248678 0.751322 Mg\n0.500000 0.751322 0.248678 Mg\n0.500000 0.751322 0.751322 Mg\n0.247272 0.000000 0.246145 Mg\n0.247272 0.000000 0.753855 Mg\n0.250921 0.500000 0.247534 Mg\n0.250921 0.500000 0.752466 Mg\n0.752728 0.000000 0.246145 Mg\n0.752728 0.000000 0.753855 Mg\n0.749079 0.500000 0.247534 Mg\n0.749079 0.500000 0.752466 Mg\n0.247272 0.246145 0.000000 Mg\n0.250921 0.247534 0.500000 Mg\n0.247272 0.753855 0.000000 Mg\n0.250921 0.752466 0.500000 Mg\n0.752728 0.246145 0.000000 Mg\n0.749079 0.247534 0.500000 Mg\n0.752728 0.753855 0.000000 Mg\n0.749079 0.752466 0.500000 Mg\n0.000000 0.500000 0.500000 Cr\n0.255826 0.000000 0.000000 O\n0.249529 0.000000 0.500000 O\n0.249529 0.500000 0.000000 O\n0.242826 0.500000 0.500000 O\n0.744174 0.000000 0.000000 O\n0.750471 0.000000 0.500000 O\n0.750471 0.500000 0.000000 O\n0.757174 0.500000 0.500000 O\n0.249622 0.250931 0.250931 O\n0.249622 0.250931 0.749069 O\n0.249622 0.749069 0.250931 O\n0.249622 0.749069 0.749069 O\n0.750378 0.250931 0.250931 O\n0.750378 0.250931 0.749069 O\n0.750378 0.749069 0.250931 O\n0.750378 0.749069 0.749069 O\n0.000000 0.000000 0.258528 O\n0.000000 0.000000 0.741472 O\n0.000000 0.500000 0.258588 O\n0.000000 0.500000 0.741412 O\n0.500000 0.000000 0.251884 O\n0.500000 0.000000 0.748116 O\n0.500000 0.500000 0.252528 O\n0.500000 0.500000 0.747472 O\n0.000000 0.258528 0.000000 O\n0.000000 0.258588 0.500000 O\n0.000000 0.741472 0.000000 O\n0.000000 0.741412 0.500000 O\n0.500000 0.251884 0.000000 O\n0.500000 0.252528 0.500000 O\n0.500000 0.748116 0.000000 O\n0.500000 0.747472 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mg-O",
"density": 3.506264949397655,
"density_atomic": 0.10394642839525006,
"volume": 615.7017704989712,
"volume_molar": 5.793504262696906,
"formula_full": "Li1 Mg30 Cr1 O32",
"formula_reduced": "LiMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -410.26510918,
"energy_per_atom": -6.4103923309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.28210918,
"band_gap": 3.5934000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.876000Z",
"spacegroup": 123
},
{
"id": "mp-1038409",
"created_at": "2022-09-04T14:43:56.759613Z",
"structure_string": "Mg30 Mn1 Al1 O32\n1.0\n8.551329 0.000000 0.000000\n0.000000 8.551329 0.000000\n0.000000 0.000000 8.555392\nMg Mn Al O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251155 0.250199 Mg\n0.000000 0.251155 0.749801 Mg\n0.000000 0.748845 0.250199 Mg\n0.000000 0.748845 0.749801 Mg\n0.500000 0.250081 0.250578 Mg\n0.500000 0.250081 0.749422 Mg\n0.500000 0.749919 0.250578 Mg\n0.500000 0.749919 0.749422 Mg\n0.251155 0.000000 0.250199 Mg\n0.251155 0.000000 0.749801 Mg\n0.250081 0.500000 0.250578 Mg\n0.250081 0.500000 0.749422 Mg\n0.748845 0.000000 0.250199 Mg\n0.748845 0.000000 0.749801 Mg\n0.749919 0.500000 0.250578 Mg\n0.749919 0.500000 0.749422 Mg\n0.250392 0.250392 0.000000 Mg\n0.251094 0.251094 0.500000 Mg\n0.250392 0.749608 0.000000 Mg\n0.251094 0.748906 0.500000 Mg\n0.749608 0.250392 0.000000 Mg\n0.748906 0.251094 0.500000 Mg\n0.749608 0.749608 0.000000 Mg\n0.748906 0.748906 0.500000 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.235625 0.000000 0.000000 O\n0.254584 0.000000 0.500000 O\n0.247712 0.500000 0.000000 O\n0.250095 0.500000 0.500000 O\n0.764375 0.000000 0.000000 O\n0.745416 0.000000 0.500000 O\n0.752288 0.500000 0.000000 O\n0.749905 0.500000 0.500000 O\n0.249116 0.249116 0.249968 O\n0.249116 0.249116 0.750032 O\n0.249116 0.750884 0.249968 O\n0.249116 0.750884 0.750032 O\n0.750884 0.249116 0.249968 O\n0.750884 0.249116 0.750032 O\n0.750884 0.750884 0.249968 O\n0.750884 0.750884 0.750032 O\n0.000000 0.000000 0.228391 O\n0.000000 0.000000 0.771609 O\n0.000000 0.500000 0.246751 O\n0.000000 0.500000 0.753249 O\n0.500000 0.000000 0.246751 O\n0.500000 0.000000 0.753249 O\n0.500000 0.500000 0.249110 O\n0.500000 0.500000 0.750890 O\n0.000000 0.235625 0.000000 O\n0.000000 0.254584 0.500000 O\n0.000000 0.764375 0.000000 O\n0.000000 0.745416 0.500000 O\n0.500000 0.247712 0.000000 O\n0.500000 0.250095 0.500000 O\n0.500000 0.752288 0.000000 O\n0.500000 0.749905 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mg-Mn-O",
"density": 3.5117075069847634,
"density_atomic": 0.10229933945112915,
"volume": 625.6149877739371,
"volume_molar": 5.886783621781762,
"formula_full": "Mg30 Mn1 Al1 O32",
"formula_reduced": "Mg30MnAlO32",
"formula_anonymous": "ABC30D32",
"energy": -410.10701085,
"energy_per_atom": -6.40792204453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.45501085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1054213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.149000Z",
"spacegroup": 123
}
]
}