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_reduced&page=11486",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=11484",
"results": [
{
"id": "mp-29896",
"created_at": "2022-09-04T14:41:48.258255Z",
"structure_string": "Y2 B3 C2\n1.0\n1.697987 -6.869505 0.000000\n1.697987 6.869505 0.000000\n0.000000 0.000000 3.652185\nY B C\n2 3 2\ndirect\n0.363727 0.636273 0.500000 Y\n0.636273 0.363727 0.500000 Y\n0.217275 0.782725 0.000000 B\n0.000000 0.000000 0.000000 B\n0.782725 0.217275 0.000000 B\n0.104956 0.895044 0.000000 C\n0.895044 0.104956 0.000000 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Y",
"B",
"C"
],
"chemical_system": "B-C-Y",
"density": 4.565790457333852,
"density_atomic": 0.0821590617548243,
"volume": 85.20058348389021,
"volume_molar": 7.329855808201686,
"formula_full": "Y2 B3 C2",
"formula_reduced": "Y2B3C2",
"formula_anonymous": "A2B2C3",
"energy": -54.95526601,
"energy_per_atom": -7.850752287142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.95526601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.917000Z",
"spacegroup": 65
},
{
"id": "mp-4597",
"created_at": "2022-09-04T14:40:39.324890Z",
"structure_string": "Y4 B10 Pd28\n1.0\n-4.151593 4.151593 8.607274\n4.151593 -4.151593 8.607274\n4.151593 4.151593 -8.607274\nY B Pd\n4 10 28\ndirect\n0.783943 0.783943 0.000000 Y\n0.533943 0.033943 0.500000 Y\n0.966057 0.466057 0.500000 Y\n0.216057 0.216057 0.000000 Y\n0.250000 0.750000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.375000 0.335805 0.460805 B\n0.085805 0.125000 0.460805 B\n0.664195 0.625000 0.539195 B\n0.875000 0.914195 0.539195 B\n0.375000 0.914195 0.039195 B\n0.664195 0.125000 0.039195 B\n0.085805 0.625000 0.960805 B\n0.875000 0.335805 0.960805 B\n0.807570 0.476277 0.668707 Pd\n0.861137 0.192430 0.668707 Pd\n0.312788 0.312788 0.625577 Pd\n0.062788 0.937212 0.500000 Pd\n0.437212 0.562788 0.500000 Pd\n0.687212 0.687212 0.374423 Pd\n0.437212 0.937212 0.874423 Pd\n0.687212 0.312788 0.000000 Pd\n0.312788 0.687212 0.000000 Pd\n0.062788 0.562788 0.125577 Pd\n0.375000 0.625000 0.750000 Pd\n0.375000 0.125000 0.750000 Pd\n0.375000 0.625000 0.250000 Pd\n0.875000 0.625000 0.250000 Pd\n0.807570 0.138863 0.331293 Pd\n0.888863 0.057570 0.831293 Pd\n0.226277 0.057570 0.168707 Pd\n0.942430 0.773723 0.831293 Pd\n0.942430 0.111137 0.168707 Pd\n0.523723 0.192430 0.331293 Pd\n0.569512 0.355689 0.213823 Pd\n0.644311 0.858134 0.213823 Pd\n0.644311 0.430488 0.786177 Pd\n0.180488 0.894311 0.286177 Pd\n0.608134 0.894311 0.713823 Pd\n0.105689 0.391866 0.286177 Pd\n0.105689 0.819512 0.713823 Pd\n0.141866 0.355689 0.786177 Pd\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Y",
"B",
"Pd"
],
"chemical_system": "B-Pd-Y",
"density": 9.635920111034979,
"density_atomic": 0.07077732240736928,
"volume": 593.4104112933635,
"volume_molar": 8.50857386966221,
"formula_full": "Y4 B10 Pd28",
"formula_reduced": "Y2B5Pd14",
"formula_anonymous": "A2B5C14",
"energy": -256.7915741,
"energy_per_atom": -6.114085097619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.7915741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.185000Z",
"spacegroup": 141
},
{
"id": "mp-1201886",
"created_at": "2022-09-04T14:43:13.857472Z",
"structure_string": "Y8 B24 Os4\n1.0\n3.664556 0.000000 0.000000\n0.000000 9.173794 0.000000\n0.000000 0.000000 11.557414\nY B Os\n8 24 4\ndirect\n0.000000 0.322210 0.413502 Y\n0.000000 0.677790 0.586498 Y\n0.000000 0.822210 0.086498 Y\n0.000000 0.177790 0.913502 Y\n0.000000 0.944824 0.373618 Y\n0.000000 0.055176 0.626382 Y\n0.000000 0.444824 0.126382 Y\n0.000000 0.555176 0.873618 Y\n0.500000 0.554065 0.432762 B\n0.500000 0.445935 0.567238 B\n0.500000 0.054065 0.067238 B\n0.500000 0.945935 0.932762 B\n0.500000 0.747834 0.420423 B\n0.500000 0.252166 0.579577 B\n0.500000 0.247834 0.079577 B\n0.500000 0.752166 0.920423 B\n0.500000 0.791247 0.267601 B\n0.500000 0.208753 0.732399 B\n0.500000 0.291247 0.232399 B\n0.500000 0.708753 0.767601 B\n0.500000 0.632700 0.185780 B\n0.500000 0.367300 0.814220 B\n0.500000 0.132700 0.314220 B\n0.500000 0.867300 0.685780 B\n0.500000 0.984156 0.213236 B\n0.500000 0.015844 0.786764 B\n0.500000 0.484156 0.286764 B\n0.500000 0.515844 0.713236 B\n0.500000 0.611692 0.030873 B\n0.500000 0.388308 0.969127 B\n0.500000 0.111692 0.469127 B\n0.500000 0.888308 0.530873 B\n0.000000 0.638087 0.321445 Os\n0.000000 0.361913 0.678555 Os\n0.000000 0.138087 0.178555 Os\n0.000000 0.861913 0.821445 Os\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Y",
"B",
"Os"
],
"chemical_system": "B-Os-Y",
"density": 7.400709929404184,
"density_atomic": 0.09265555969732832,
"volume": 388.53577829111146,
"volume_molar": 6.499492075458959,
"formula_full": "Y8 B24 Os4",
"formula_reduced": "Y2B6Os",
"formula_anonymous": "AB2C6",
"energy": -280.07355273,
"energy_per_atom": -7.779820909166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.07355273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.599000Z",
"spacegroup": 55
},
{
"id": "mp-1196778",
"created_at": "2022-09-04T14:47:04.166669Z",
"structure_string": "Y8 B24 Ru4\n1.0\n3.669687 0.000000 0.000000\n0.000000 9.160096 0.000000\n0.000000 0.000000 11.534754\nY B Ru\n8 24 4\ndirect\n0.000000 0.322339 0.413923 Y\n0.000000 0.677661 0.586077 Y\n0.000000 0.822339 0.086077 Y\n0.000000 0.177661 0.913923 Y\n0.000000 0.943682 0.372998 Y\n0.000000 0.056318 0.627002 Y\n0.000000 0.443682 0.127002 Y\n0.000000 0.556318 0.872998 Y\n0.500000 0.553790 0.432689 B\n0.500000 0.446210 0.567311 B\n0.500000 0.053790 0.067311 B\n0.500000 0.946210 0.932689 B\n0.500000 0.747339 0.419934 B\n0.500000 0.252661 0.580066 B\n0.500000 0.247339 0.080066 B\n0.500000 0.752661 0.919934 B\n0.500000 0.790157 0.266860 B\n0.500000 0.209843 0.733140 B\n0.500000 0.290157 0.233140 B\n0.500000 0.709843 0.766860 B\n0.500000 0.631768 0.185347 B\n0.500000 0.368232 0.814653 B\n0.500000 0.131768 0.314653 B\n0.500000 0.868232 0.685347 B\n0.500000 0.983642 0.212991 B\n0.500000 0.016358 0.787009 B\n0.500000 0.483642 0.287009 B\n0.500000 0.516358 0.712991 B\n0.500000 0.611434 0.030643 B\n0.500000 0.388566 0.969357 B\n0.500000 0.111434 0.469357 B\n0.500000 0.888566 0.530643 B\n0.000000 0.637694 0.321060 Ru\n0.000000 0.362306 0.678940 Ru\n0.000000 0.137694 0.178940 Ru\n0.000000 0.862306 0.821060 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Y",
"B",
"Ru"
],
"chemical_system": "B-Ru-Y",
"density": 5.888592539275161,
"density_atomic": 0.09284640986936105,
"volume": 387.7371246842347,
"volume_molar": 6.486132063128144,
"formula_full": "Y8 B24 Ru4",
"formula_reduced": "Y2B6Ru",
"formula_anonymous": "AB2C6",
"energy": -272.9904277,
"energy_per_atom": -7.5830674361111114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.9904277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.348000Z",
"spacegroup": 55
},
{
"id": "mp-18959",
"created_at": "2022-09-04T14:41:08.542792Z",
"structure_string": "Y4 Be4 Fe2 Si4 O20\n1.0\n7.570550 0.000000 0.000000\n0.000000 4.793073 0.000000\n0.000000 0.096127 10.040963\nY Be Fe Si O\n4 4 2 4 20\ndirect\n0.606257 0.001370 0.828795 Y\n0.106257 0.998630 0.671205 Y\n0.393743 0.998630 0.171205 Y\n0.893743 0.001370 0.328795 Y\n0.913025 0.534170 0.834517 Be\n0.413025 0.465830 0.665483 Be\n0.086975 0.465830 0.165483 Be\n0.586975 0.534170 0.334517 Be\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.779530 0.480601 0.577693 Si\n0.279530 0.519399 0.922307 Si\n0.220470 0.519399 0.422307 Si\n0.720470 0.480601 0.077693 Si\n0.606524 0.313636 0.641686 O\n0.106524 0.686364 0.858314 O\n0.393476 0.686364 0.358314 O\n0.893476 0.313636 0.141686 O\n0.412505 0.798285 0.668464 O\n0.912505 0.201715 0.831536 O\n0.587495 0.201715 0.331536 O\n0.213339 0.324112 0.049469 O\n0.585551 0.237906 0.028992 O\n0.085551 0.762094 0.471008 O\n0.848210 0.690595 0.695506 O\n0.914449 0.237906 0.528992 O\n0.713339 0.675888 0.450531 O\n0.414449 0.762094 0.971008 O\n0.286661 0.324112 0.549469 O\n0.786661 0.675888 0.950531 O\n0.651790 0.690595 0.195506 O\n0.151790 0.309405 0.304494 O\n0.348210 0.309405 0.804494 O\n0.087495 0.798285 0.168464 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Y",
"Be",
"Fe",
"Si",
"O"
],
"chemical_system": "Be-Fe-O-Si-Y",
"density": 4.264471643095744,
"density_atomic": 0.09331728067731294,
"volume": 364.34837956295047,
"volume_molar": 6.453403610017633,
"formula_full": "Y4 Be4 Fe2 Si4 O20",
"formula_reduced": "Y2Be2Fe(SiO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -290.69252027,
"energy_per_atom": -8.549780007941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.44052027,
"band_gap": 3.9209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9994629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.440000Z",
"spacegroup": 14
},
{
"id": "mp-541040",
"created_at": "2022-09-04T14:46:16.501026Z",
"structure_string": "Y4 Be4 Ge2 O14\n1.0\n7.461308 0.000000 0.000000\n0.000000 7.461308 0.000000\n0.000000 0.000000 4.833438\nY Be Ge O\n4 4 2 14\ndirect\n0.341750 0.158250 0.505940 Y\n0.841750 0.341750 0.494060 Y\n0.158250 0.658250 0.494060 Y\n0.658250 0.841750 0.505940 Y\n0.134882 0.365118 0.952264 Be\n0.634882 0.134882 0.047736 Be\n0.365118 0.865118 0.047736 Be\n0.865118 0.634882 0.952264 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.813057 O\n0.500000 0.000000 0.186943 O\n0.142076 0.357924 0.281170 O\n0.642076 0.142076 0.718830 O\n0.357924 0.857924 0.718830 O\n0.857924 0.642076 0.281170 O\n0.082054 0.171510 0.784334 O\n0.828490 0.082054 0.215666 O\n0.171510 0.917946 0.215666 O\n0.917946 0.828490 0.784334 O\n0.582054 0.328490 0.215666 O\n0.417946 0.671510 0.215666 O\n0.671510 0.582054 0.784334 O\n0.328490 0.417946 0.784334 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-O-Y",
"density": 4.695864441256906,
"density_atomic": 0.08919184625405208,
"volume": 269.08289275276275,
"volume_molar": 6.751896067771338,
"formula_full": "Y4 Be4 Ge2 O14",
"formula_reduced": "Y2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -197.86407027,
"energy_per_atom": -8.24433626125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.24607027,
"band_gap": 4.5479,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.329000Z",
"spacegroup": 113
},
{
"id": "mp-6655",
"created_at": "2022-09-04T14:41:15.719319Z",
"structure_string": "Y4 Be4 Si2 O14\n1.0\n7.349378 0.000000 0.000000\n0.000000 7.349378 0.000000\n0.000000 0.000000 4.801364\nY Be Si O\n4 4 2 14\ndirect\n0.159007 0.340993 0.507509 Y\n0.659007 0.159007 0.492491 Y\n0.340993 0.840993 0.492491 Y\n0.840993 0.659007 0.507509 Y\n0.136667 0.636667 0.040155 Be\n0.636667 0.863333 0.959845 Be\n0.363333 0.136667 0.959845 Be\n0.863333 0.363333 0.040155 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.918314 0.162912 0.198804 O\n0.837088 0.918314 0.801196 O\n0.162912 0.081686 0.801196 O\n0.081686 0.837088 0.198804 O\n0.418314 0.337088 0.801196 O\n0.581686 0.662912 0.801196 O\n0.662912 0.418314 0.198804 O\n0.337088 0.581686 0.198804 O\n0.641314 0.858686 0.291101 O\n0.141314 0.641314 0.708899 O\n0.858686 0.358686 0.708899 O\n0.358686 0.141314 0.291101 O\n0.500000 0.000000 0.818559 O\n0.000000 0.500000 0.181441 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Y",
"density": 4.301755720968546,
"density_atomic": 0.0925433975806991,
"volume": 259.33778775597335,
"volume_molar": 6.50736942605615,
"formula_full": "Y4 Be4 Si2 O14",
"formula_reduced": "Y2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -206.59310071,
"energy_per_atom": -8.608045862916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.97510071,
"band_gap": 4.9016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.588000Z",
"spacegroup": 113
},
{
"id": "mp-1216100",
"created_at": "2022-09-04T14:44:10.659820Z",
"structure_string": "Y4 Be2 Al2 B2 O14\n1.0\n7.378847 0.000000 0.000000\n0.000000 4.754901 0.000000\n0.000000 0.033604 7.385994\nY Be Al B O\n4 2 2 2 14\ndirect\n0.662385 0.508432 0.577527 Y\n0.162385 0.491568 0.422473 Y\n0.335165 0.506188 0.904286 Y\n0.835165 0.493812 0.095714 Y\n0.864538 0.945030 0.385784 Be\n0.364538 0.054970 0.614216 Be\n0.498036 0.000348 0.247671 Al\n0.998036 0.999652 0.752329 Al\n0.136189 0.935657 0.113786 B\n0.636189 0.064343 0.886214 B\n0.581498 0.207366 0.064381 O\n0.081498 0.792634 0.935619 O\n0.422898 0.219548 0.421772 O\n0.922898 0.780452 0.578228 O\n0.672925 0.778259 0.320841 O\n0.172925 0.221741 0.679159 O\n0.315808 0.795391 0.162407 O\n0.815808 0.204609 0.837593 O\n0.860049 0.278972 0.386227 O\n0.360049 0.721028 0.613773 O\n0.141525 0.241488 0.104782 O\n0.641525 0.758512 0.895218 O\n0.508984 0.180286 0.755069 O\n0.008984 0.819714 0.244931 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Y",
"Be",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Be-O-Y",
"density": 4.313899636999666,
"density_atomic": 0.0926130755485803,
"volume": 259.1426735138579,
"volume_molar": 6.5024735700965675,
"formula_full": "Y4 Be2 Al2 B2 O14",
"formula_reduced": "Y2BeAlBO7",
"formula_anonymous": "ABCD2E7",
"energy": -208.58333559,
"energy_per_atom": -8.690972316249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.96533559,
"band_gap": 4.9749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.198000Z",
"spacegroup": 4
},
{
"id": "mp-686689",
"created_at": "2022-09-04T14:44:30.824045Z",
"structure_string": "Y8 Be4 Al4 B4 O28\n1.0\n7.405033 0.000000 0.000000\n0.000000 7.519581 0.000000\n0.000000 0.000000 10.064768\nY Be Al B O\n8 4 4 4 28\ndirect\n0.071850 0.281676 0.105182 Y\n0.501793 0.774077 0.269113 Y\n0.928150 0.781676 0.394818 Y\n0.498207 0.274077 0.230887 Y\n0.998207 0.225923 0.769113 Y\n0.428150 0.718324 0.605182 Y\n0.001793 0.725923 0.730887 Y\n0.571850 0.218324 0.894818 Y\n0.416313 0.858679 0.886162 Be\n0.583687 0.358679 0.613838 Be\n0.083687 0.141321 0.386162 Be\n0.916313 0.641321 0.113838 Be\n0.764691 0.921054 0.012728 Al\n0.735309 0.078946 0.512728 Al\n0.235309 0.421054 0.487272 Al\n0.264690 0.578946 0.987272 Al\n0.824739 0.530291 0.939842 B\n0.175261 0.030291 0.560158 B\n0.675261 0.469709 0.439842 B\n0.324739 0.969709 0.060158 B\n0.724096 0.543110 0.323021 O\n0.414543 0.406362 0.048886 O\n0.800573 0.801074 0.172326 O\n0.620203 0.088212 0.096674 O\n0.115853 0.588352 0.137204 O\n0.308935 0.047387 0.936237 O\n0.891502 0.708790 0.945472 O\n0.108498 0.208790 0.554528 O\n0.691065 0.547387 0.563763 O\n0.884147 0.088352 0.362796 O\n0.379797 0.588212 0.403326 O\n0.199427 0.301074 0.327674 O\n0.585457 0.906362 0.451114 O\n0.275904 0.043110 0.176979 O\n0.775904 0.456890 0.823021 O\n0.384147 0.411648 0.637204 O\n0.879797 0.911788 0.596674 O\n0.699427 0.198926 0.672326 O\n0.085457 0.593638 0.548886 O\n0.608498 0.291210 0.445472 O\n0.191065 0.952613 0.436237 O\n0.391502 0.791210 0.054528 O\n0.808935 0.452613 0.063763 O\n0.914543 0.093638 0.951114 O\n0.300573 0.698926 0.827674 O\n0.120203 0.411788 0.903326 O\n0.615853 0.911648 0.862796 O\n0.224096 0.956890 0.676979 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Y",
"Be",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Be-O-Y",
"density": 3.9894640782475177,
"density_atomic": 0.08564792164104611,
"volume": 560.4339145691116,
"volume_molar": 7.031274833777093,
"formula_full": "Y8 Be4 Al4 B4 O28",
"formula_reduced": "Y2BeAlBO7",
"formula_anonymous": "ABCD2E7",
"energy": -403.80613238,
"energy_per_atom": -8.412627757916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.57013238,
"band_gap": 4.340400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.921000Z",
"spacegroup": 19
},
{
"id": "mp-1249529",
"created_at": "2022-09-04T14:46:20.038857Z",
"structure_string": "Y8 Be4 Al4 B4 O28\n1.0\n9.558849 0.000000 0.000000\n0.000000 7.598533 0.000000\n0.000000 0.000000 7.957534\nY Be Al B O\n8 4 4 4 28\ndirect\n0.109645 0.188328 0.211696 Y\n0.258923 0.786858 0.757010 Y\n0.390355 0.311672 0.711696 Y\n0.241077 0.713142 0.257010 Y\n0.758923 0.213142 0.242990 Y\n0.609645 0.811672 0.788304 Y\n0.741077 0.286858 0.742990 Y\n0.890355 0.688328 0.288304 Y\n0.901095 0.636122 0.838611 Be\n0.598905 0.863878 0.338611 Be\n0.401095 0.363878 0.161389 Be\n0.098905 0.136122 0.661389 Be\n0.974900 0.959113 0.946221 Al\n0.474900 0.040887 0.053779 Al\n0.525100 0.540887 0.446221 Al\n0.025100 0.459113 0.553779 Al\n0.950342 0.040803 0.492318 B\n0.549658 0.459197 0.992318 B\n0.450342 0.959197 0.507682 B\n0.049658 0.540803 0.007682 B\n0.357650 0.026579 0.619985 O\n0.087791 0.659180 0.459647 O\n0.122863 0.014287 0.819730 O\n0.059709 0.867235 0.134298 O\n0.162156 0.329653 0.642734 O\n0.905536 0.544249 0.034333 O\n0.915227 0.127447 0.640335 O\n0.584773 0.372553 0.140335 O\n0.594464 0.955751 0.534333 O\n0.337844 0.170347 0.142734 O\n0.440291 0.632765 0.634298 O\n0.377137 0.485713 0.319730 O\n0.412209 0.840820 0.959647 O\n0.142350 0.473421 0.119985 O\n0.857650 0.973421 0.380015 O\n0.662156 0.670347 0.357266 O\n0.559709 0.132765 0.865702 O\n0.622863 0.985713 0.180270 O\n0.587791 0.340820 0.540353 O\n0.415227 0.872553 0.359665 O\n0.405536 0.455751 0.965667 O\n0.084773 0.627447 0.859665 O\n0.094464 0.044249 0.465667 O\n0.912209 0.159180 0.040353 O\n0.877137 0.514287 0.680270 O\n0.940291 0.367235 0.365702 O\n0.837844 0.829653 0.857266 O\n0.642350 0.526579 0.880015 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Y",
"Be",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Be-O-Y",
"density": 3.868344196381626,
"density_atomic": 0.08304765605455171,
"volume": 577.9813938212793,
"volume_molar": 7.251427729693206,
"formula_full": "Y8 Be4 Al4 B4 O28",
"formula_reduced": "Y2BeAlBO7",
"formula_anonymous": "ABCD2E7",
"energy": -407.1168537599999,
"energy_per_atom": -8.481601119999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.88085376,
"band_gap": 4.4989,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.627000Z",
"spacegroup": 19
},
{
"id": "mp-1097578",
"created_at": "2022-09-04T14:39:12.270356Z",
"structure_string": "Y2 Be1 Ir1\n1.0\n-5.099106 5.852532 8.281605\n5.099106 -5.852532 8.281605\n5.099106 5.852532 -8.281605\nY Be Ir\n2 1 1\ndirect\n0.000000 0.260528 0.260528 Y\n0.000000 0.739472 0.739472 Y\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Be",
"Ir"
],
"chemical_system": "Be-Ir-Y",
"density": 0.6366823497683651,
"density_atomic": 0.004046202837864505,
"volume": 988.5811859375567,
"volume_molar": 148.83437636009248,
"formula_full": "Y2 Be1 Ir1",
"formula_reduced": "Y2BeIr",
"formula_anonymous": "ABC2",
"energy": -16.01246685,
"energy_per_atom": -4.0031167125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.01246685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8660415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.509000Z",
"spacegroup": 71
},
{
"id": "mp-5905",
"created_at": "2022-09-04T14:40:34.030073Z",
"structure_string": "Y8 Be4 O16\n1.0\n3.563067 0.000000 0.000000\n0.000000 10.026500 0.000000\n0.000000 0.000000 10.475440\nY Be O\n8 4 16\ndirect\n0.250000 0.412189 0.617440 Y\n0.750000 0.587811 0.382560 Y\n0.750000 0.912189 0.882560 Y\n0.250000 0.087811 0.117440 Y\n0.250000 0.820624 0.590378 Y\n0.750000 0.179376 0.409622 Y\n0.750000 0.320624 0.909622 Y\n0.250000 0.679376 0.090378 Y\n0.250000 0.125860 0.693148 Be\n0.750000 0.874140 0.306852 Be\n0.750000 0.625860 0.806852 Be\n0.250000 0.374140 0.193148 Be\n0.250000 0.150483 0.545353 O\n0.750000 0.849517 0.454647 O\n0.750000 0.650483 0.954647 O\n0.250000 0.349517 0.045353 O\n0.250000 0.245885 0.277697 O\n0.750000 0.754115 0.722303 O\n0.750000 0.745885 0.222303 O\n0.250000 0.254115 0.777697 O\n0.750000 0.016913 0.252317 O\n0.250000 0.983087 0.747683 O\n0.250000 0.516913 0.247683 O\n0.750000 0.483087 0.752317 O\n0.750000 0.113635 0.986584 O\n0.250000 0.886365 0.013416 O\n0.250000 0.613635 0.513416 O\n0.750000 0.386365 0.486584 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Be",
"O"
],
"chemical_system": "Be-O-Y",
"density": 4.451723658748852,
"density_atomic": 0.074819088082777,
"volume": 374.2360501510238,
"volume_molar": 8.048936326699588,
"formula_full": "Y8 Be4 O16",
"formula_reduced": "Y2BeO4",
"formula_anonymous": "AB2C4",
"energy": -249.27145086,
"energy_per_atom": -8.902551816428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.27945086,
"band_gap": 4.2461,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.135000Z",
"spacegroup": 62
}
]
}