HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10251",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10249",
"results": [
{
"id": "mp-727209",
"created_at": "2022-09-04T14:39:05.516517Z",
"structure_string": "Ba2 Al2 O10\n1.0\n-5.799773 0.000000 0.000000\n1.904606 6.306911 0.000000\n-0.004580 -1.552405 -6.703054\nBa Al O\n2 2 10\ndirect\n0.267678 0.039755 0.266177 Ba\n0.732322 0.960245 0.733823 Ba\n0.368319 0.359249 0.838278 Al\n0.631681 0.640751 0.161722 Al\n0.135202 0.256671 0.001175 O\n0.864798 0.743329 0.998825 O\n0.174534 0.294432 0.604129 O\n0.825466 0.705568 0.395871 O\n0.545896 0.273706 0.631695 O\n0.454104 0.726294 0.368305 O\n0.239852 0.033803 0.734116 O\n0.760148 0.966197 0.265884 O\n0.462368 0.657027 0.931680 O\n0.537632 0.342973 0.068320 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.3091159855622263,
"density_atomic": 0.05709888389806638,
"volume": 245.1886804826688,
"volume_molar": 10.546862475894974,
"formula_full": "Ba2 Al2 O10",
"formula_reduced": "BaAlO5",
"formula_anonymous": "ABC5",
"energy": -85.15431058,
"energy_per_atom": -6.0824507557142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.28431058,
"band_gap": 0.9824,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.110000Z",
"spacegroup": 2
},
{
"id": "mp-4202",
"created_at": "2022-09-04T14:39:17.748212Z",
"structure_string": "Ba8 Al16 O32\n1.0\n5.292368 -9.166650 0.000000\n5.292368 9.166650 0.000000\n0.000000 0.000000 8.874060\nBa Al O\n8 16 32\ndirect\n0.492612 0.991650 0.757823 Ba\n0.500962 0.492612 0.257823 Ba\n0.991650 0.499038 0.257823 Ba\n0.008350 0.500962 0.757823 Ba\n0.499038 0.507388 0.757823 Ba\n0.507388 0.008350 0.257823 Ba\n0.000000 0.000000 0.748096 Ba\n0.000000 0.000000 0.248096 Ba\n0.666667 0.333333 0.046587 Al\n0.333333 0.666667 0.546587 Al\n0.666667 0.333333 0.447676 Al\n0.333333 0.666667 0.947676 Al\n0.846290 0.671733 0.950943 Al\n0.174558 0.846290 0.450943 Al\n0.671733 0.825442 0.450943 Al\n0.328267 0.174558 0.950943 Al\n0.825442 0.153710 0.950943 Al\n0.153710 0.328267 0.450943 Al\n0.845185 0.669126 0.564489 Al\n0.176059 0.845185 0.064489 Al\n0.669126 0.823941 0.064489 Al\n0.330874 0.176059 0.564489 Al\n0.823941 0.154815 0.564489 Al\n0.154815 0.330874 0.064489 Al\n0.666667 0.333333 0.247078 O\n0.333333 0.666667 0.747078 O\n0.889579 0.678582 0.757731 O\n0.210997 0.889579 0.257731 O\n0.678582 0.789003 0.257731 O\n0.321418 0.210997 0.757731 O\n0.789003 0.110421 0.757731 O\n0.110421 0.321418 0.257731 O\n0.819700 0.499346 0.502153 O\n0.320354 0.819700 0.002153 O\n0.499346 0.679646 0.002153 O\n0.500654 0.320354 0.502153 O\n0.679646 0.180300 0.502153 O\n0.180300 0.500654 0.002153 O\n0.502638 0.817160 0.489535 O\n0.685479 0.502638 0.989535 O\n0.817160 0.314521 0.989535 O\n0.182840 0.685479 0.489535 O\n0.314521 0.497362 0.489535 O\n0.497362 0.182840 0.989535 O\n0.312781 0.000493 0.547560 O\n0.312288 0.312781 0.047560 O\n0.000493 0.687712 0.047560 O\n0.999507 0.312288 0.547560 O\n0.178603 0.997353 0.980287 O\n0.181250 0.178603 0.480287 O\n0.997353 0.818750 0.480287 O\n0.002647 0.181250 0.980287 O\n0.818750 0.821397 0.980287 O\n0.821397 0.002647 0.480287 O\n0.687219 0.999507 0.047560 O\n0.687712 0.687219 0.547560 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.9387271392427072,
"density_atomic": 0.06503916938441272,
"volume": 861.0196060317609,
"volume_molar": 9.259252258291088,
"formula_full": "Ba8 Al16 O32",
"formula_reduced": "BaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -426.71221718,
"energy_per_atom": -7.619861021071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.72821718,
"band_gap": 4.4324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.451000Z",
"spacegroup": 173
},
{
"id": "mp-1194541",
"created_at": "2022-09-04T14:44:15.198695Z",
"structure_string": "Ba4 Al16 O28\n1.0\n0.000000 0.000000 -4.960905\n0.000000 -10.360954 0.000000\n-13.047354 0.000000 0.000000\nBa Al O\n4 16 28\ndirect\n0.026641 0.260161 0.000000 Ba\n0.973359 0.760161 0.000000 Ba\n0.483028 0.584729 0.500000 Ba\n0.516972 0.084729 0.500000 Ba\n0.952380 0.073934 0.748782 Al\n0.952380 0.073934 0.251218 Al\n0.047620 0.573934 0.251218 Al\n0.047620 0.573934 0.748782 Al\n0.448573 0.260745 0.751353 Al\n0.448573 0.260745 0.248647 Al\n0.551427 0.760745 0.248647 Al\n0.551427 0.760745 0.751353 Al\n0.953273 0.324609 0.618257 Al\n0.953273 0.324609 0.381743 Al\n0.046727 0.824609 0.381743 Al\n0.046727 0.824609 0.618257 Al\n0.459191 0.010745 0.881586 Al\n0.459191 0.010745 0.118414 Al\n0.540809 0.510745 0.118414 Al\n0.540809 0.510745 0.881586 Al\n0.542505 0.078197 0.000000 O\n0.457495 0.578197 0.000000 O\n0.038474 0.256499 0.500000 O\n0.961526 0.756499 0.500000 O\n0.107965 0.025285 0.862383 O\n0.107965 0.025285 0.137617 O\n0.892035 0.525285 0.137617 O\n0.892035 0.525285 0.862383 O\n0.608510 0.109265 0.782402 O\n0.608510 0.109265 0.217598 O\n0.391490 0.609265 0.217598 O\n0.391490 0.609265 0.782402 O\n0.602589 0.305539 0.636409 O\n0.602589 0.305539 0.363591 O\n0.397411 0.805539 0.363591 O\n0.397411 0.805539 0.636409 O\n0.951980 0.985898 0.634472 O\n0.951980 0.985898 0.365528 O\n0.048020 0.485898 0.365528 O\n0.048020 0.485898 0.634472 O\n0.439108 0.349960 0.865076 O\n0.439108 0.349960 0.134924 O\n0.560892 0.849960 0.134924 O\n0.560892 0.849960 0.865076 O\n0.104896 0.226685 0.717796 O\n0.104896 0.226685 0.282204 O\n0.895104 0.726685 0.282204 O\n0.895104 0.726685 0.717796 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.5383187459129384,
"density_atomic": 0.07157446913103599,
"volume": 670.6301923402787,
"volume_molar": 8.413811283706316,
"formula_full": "Ba4 Al16 O28",
"formula_reduced": "BaAl4O7",
"formula_anonymous": "AB4C7",
"energy": -370.44992215,
"energy_per_atom": -7.717706711458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.21392215,
"band_gap": 4.1765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.306000Z",
"spacegroup": 26
},
{
"id": "mp-867936",
"created_at": "2022-09-04T14:43:55.315791Z",
"structure_string": "Ba8 Al16 O48\n1.0\n7.265607 0.000000 0.000000\n0.000000 12.388334 0.000000\n0.000000 0.000000 12.790714\nBa Al O\n8 16 48\ndirect\n0.891695 0.653181 0.572020 Ba\n0.108305 0.846819 0.072020 Ba\n0.608305 0.153181 0.427980 Ba\n0.391695 0.346819 0.927980 Ba\n0.108305 0.346819 0.427980 Ba\n0.891695 0.153181 0.927980 Ba\n0.391695 0.846819 0.572020 Ba\n0.608305 0.653181 0.072020 Ba\n0.878649 0.990809 0.646492 Al\n0.121351 0.509191 0.146492 Al\n0.621351 0.490809 0.353508 Al\n0.378649 0.009191 0.853508 Al\n0.121351 0.009191 0.353508 Al\n0.878649 0.490809 0.853508 Al\n0.378649 0.509191 0.646492 Al\n0.621351 0.990809 0.146492 Al\n0.729306 0.845537 0.829110 Al\n0.270694 0.654463 0.329110 Al\n0.770694 0.345537 0.170890 Al\n0.229306 0.154463 0.670890 Al\n0.270694 0.154463 0.170890 Al\n0.729306 0.345537 0.670890 Al\n0.229306 0.654463 0.829110 Al\n0.770694 0.845537 0.329110 Al\n0.825645 0.776974 0.937962 O\n0.174355 0.723026 0.437962 O\n0.674355 0.276974 0.062038 O\n0.325645 0.223026 0.562038 O\n0.174355 0.223026 0.062038 O\n0.825645 0.276974 0.562038 O\n0.325645 0.723026 0.937962 O\n0.674355 0.776974 0.437962 O\n0.666200 0.996845 0.578657 O\n0.333800 0.503155 0.078657 O\n0.833800 0.496845 0.421343 O\n0.166200 0.003155 0.921343 O\n0.333800 0.003155 0.421343 O\n0.666200 0.496845 0.921343 O\n0.166200 0.503155 0.578657 O\n0.833800 0.996845 0.078657 O\n0.694589 0.771509 0.711195 O\n0.305411 0.728491 0.211195 O\n0.805411 0.271509 0.288805 O\n0.194589 0.228491 0.788805 O\n0.305411 0.228491 0.288805 O\n0.694589 0.271509 0.788805 O\n0.194589 0.728491 0.711195 O\n0.805411 0.771509 0.211195 O\n0.974493 0.874845 0.580684 O\n0.025507 0.625155 0.080684 O\n0.525507 0.374845 0.419316 O\n0.474493 0.125155 0.919316 O\n0.025507 0.125155 0.419316 O\n0.974493 0.374845 0.919316 O\n0.474493 0.625155 0.580684 O\n0.525507 0.874845 0.080684 O\n0.860665 0.955411 0.778362 O\n0.139335 0.544589 0.278362 O\n0.639335 0.455411 0.221638 O\n0.360665 0.044589 0.721638 O\n0.139335 0.044589 0.221638 O\n0.860665 0.455411 0.721638 O\n0.360665 0.544589 0.778362 O\n0.639335 0.955411 0.278362 O\n0.512428 0.891911 0.872115 O\n0.487572 0.608089 0.372115 O\n0.987572 0.391911 0.127885 O\n0.012428 0.108089 0.627885 O\n0.487572 0.108089 0.127885 O\n0.512428 0.391911 0.627885 O\n0.012428 0.608089 0.872115 O\n0.987572 0.891911 0.372115 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.31493236107749,
"density_atomic": 0.06253928322968039,
"volume": 1151.2763863246464,
"volume_molar": 9.62937285015439,
"formula_full": "Ba8 Al16 O48",
"formula_reduced": "BaAl2O6",
"formula_anonymous": "AB2C6",
"energy": -465.28535080000006,
"energy_per_atom": -6.462296538888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.3093508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2112983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.803000Z",
"spacegroup": 61
},
{
"id": "mp-12549",
"created_at": "2022-09-04T14:41:58.384345Z",
"structure_string": "Ba1 Al9 Ni2\n1.0\n3.981320 -6.895848 0.000000\n3.981320 6.895848 0.000000\n0.000000 0.000000 3.969939\nBa Al Ni\n1 9 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.213617 0.427234 0.500000 Al\n0.786383 0.213617 0.500000 Al\n0.427234 0.213617 0.500000 Al\n0.572766 0.786383 0.500000 Al\n0.213617 0.786383 0.500000 Al\n0.786383 0.572766 0.500000 Al\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Ni"
],
"chemical_system": "Al-Ba-Ni",
"density": 3.790139365775343,
"density_atomic": 0.055049407761152615,
"volume": 217.98599636285616,
"volume_molar": 10.939519615049731,
"formula_full": "Ba1 Al9 Ni2",
"formula_reduced": "BaAl9Ni2",
"formula_anonymous": "AB2C9",
"energy": -51.52225010000001,
"energy_per_atom": -4.293520841666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.52225010000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.608000Z",
"spacegroup": 191
},
{
"id": "mp-17133",
"created_at": "2022-09-04T14:40:38.027282Z",
"structure_string": "Ba12 Al8 N16\n1.0\n6.271192 0.000000 0.000000\n0.000000 10.189693 0.000000\n0.000000 0.000000 10.319690\nBa Al N\n12 8 16\ndirect\n0.250000 0.908715 0.500000 Ba\n0.250000 0.591285 0.000000 Ba\n0.750000 0.091285 0.500000 Ba\n0.750000 0.408715 0.000000 Ba\n0.114629 0.913281 0.154830 Ba\n0.114629 0.586719 0.345170 Ba\n0.385371 0.586719 0.654830 Ba\n0.385371 0.913281 0.845170 Ba\n0.885371 0.086719 0.845170 Ba\n0.885371 0.413281 0.654830 Ba\n0.614629 0.413281 0.345170 Ba\n0.614629 0.086719 0.154830 Ba\n0.250000 0.267726 0.000000 Al\n0.250000 0.232274 0.500000 Al\n0.750000 0.732274 0.000000 Al\n0.750000 0.767726 0.500000 Al\n0.826340 0.750000 0.750000 Al\n0.326340 0.250000 0.750000 Al\n0.173660 0.250000 0.250000 Al\n0.673660 0.750000 0.250000 Al\n0.857418 0.634339 0.144663 N\n0.857418 0.865661 0.355337 N\n0.642582 0.865661 0.644663 N\n0.642582 0.634339 0.855337 N\n0.142582 0.365661 0.855337 N\n0.142582 0.134339 0.644663 N\n0.357418 0.134339 0.355337 N\n0.357418 0.365661 0.144663 N\n0.535361 0.827773 0.099485 N\n0.535361 0.672227 0.400515 N\n0.964639 0.672227 0.599485 N\n0.964639 0.827773 0.900515 N\n0.464639 0.327773 0.599485 N\n0.035361 0.327773 0.400515 N\n0.035361 0.172227 0.099485 N\n0.464639 0.172227 0.900515 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Al",
"N"
],
"chemical_system": "Al-Ba-N",
"density": 5.257478593337195,
"density_atomic": 0.05459145284367287,
"volume": 659.4438895606785,
"volume_molar": 11.03128868404528,
"formula_full": "Ba12 Al8 N16",
"formula_reduced": "Ba3(AlN2)2",
"formula_anonymous": "A2B3C4",
"energy": -223.6151488,
"energy_per_atom": -6.211531911111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.8391488,
"band_gap": 1.5661999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.867000Z",
"spacegroup": 52
},
{
"id": "mp-1246710",
"created_at": "2022-09-04T14:44:25.157141Z",
"structure_string": "Ba6 Al2 N6\n1.0\n8.384816 -0.000047 0.000000\n-4.192447 7.261141 0.000000\n0.000000 0.000000 5.609981\nBa Al N\n6 2 6\ndirect\n0.942335 0.636723 0.250000 Ba\n0.694387 0.057662 0.250000 Ba\n0.363276 0.305614 0.250000 Ba\n0.057665 0.363277 0.750000 Ba\n0.305613 0.942338 0.750000 Ba\n0.636724 0.694386 0.750000 Ba\n0.666656 0.333328 0.750000 Al\n0.333344 0.666672 0.250000 Al\n0.875409 0.565751 0.750000 N\n0.690345 0.124597 0.750000 N\n0.434253 0.309656 0.750000 N\n0.124591 0.434249 0.250000 N\n0.309655 0.875403 0.250000 N\n0.565747 0.690344 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"N"
],
"chemical_system": "Al-Ba-N",
"density": 4.676814041799825,
"density_atomic": 0.04098921905339904,
"volume": 341.5532260266141,
"volume_molar": 14.692011458316898,
"formula_full": "Ba6 Al2 N6",
"formula_reduced": "Ba3AlN3",
"formula_anonymous": "AB3C3",
"energy": -80.36213771,
"energy_per_atom": -5.740152693571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.19613771,
"band_gap": 0.3069000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.847000Z",
"spacegroup": 176
},
{
"id": "mp-1247525",
"created_at": "2022-09-04T14:40:38.299580Z",
"structure_string": "Ba6 Al6 N10\n1.0\n5.948049 -0.079052 0.113702\n-0.773315 7.595935 -0.006380\n-1.882698 -3.058637 8.117622\nBa Al N\n6 6 10\ndirect\n0.810816 0.427065 0.609949 Ba\n0.189184 0.572935 0.390051 Ba\n0.666053 0.857008 0.880187 Ba\n0.333947 0.142992 0.119813 Ba\n0.661149 0.660763 0.215912 Ba\n0.338851 0.339237 0.784088 Ba\n0.916220 0.319831 0.977249 Al\n0.083780 0.680169 0.022751 Al\n0.697965 0.970201 0.579834 Al\n0.302035 0.029799 0.420166 Al\n0.098865 0.891965 0.707564 Al\n0.901135 0.108035 0.292436 Al\n0.935939 0.111450 0.780843 N\n0.064061 0.888550 0.219157 N\n0.821281 0.744448 0.544433 N\n0.178719 0.255552 0.455567 N\n0.781139 0.515963 0.921906 N\n0.218861 0.484037 0.078094 N\n0.369430 0.952034 0.610010 N\n0.630570 0.047966 0.389990 N\n0.186858 0.782106 0.869891 N\n0.813142 0.217894 0.130109 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Al",
"N"
],
"chemical_system": "Al-Ba-N",
"density": 5.079913128463905,
"density_atomic": 0.059775472438719626,
"volume": 368.0439334470149,
"volume_molar": 10.074601695827255,
"formula_full": "Ba6 Al6 N10",
"formula_reduced": "Ba3Al3N5",
"formula_anonymous": "A3B3C5",
"energy": -141.3928127,
"energy_per_atom": -6.426946031818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.7828127,
"band_gap": 1.7764999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.585000Z",
"spacegroup": 2
},
{
"id": "mp-1228416",
"created_at": "2022-09-04T14:39:48.435840Z",
"structure_string": "Ba2 Al1 In3\n1.0\n2.625956 6.023010 0.000000\n-2.625956 6.023010 0.000000\n0.000000 5.990987 6.080719\nBa Al In\n2 1 3\ndirect\n0.748884 0.748884 0.800998 Ba\n0.249650 0.249650 0.199859 Ba\n0.572293 0.572293 0.589250 Al\n0.436985 0.436985 0.410636 In\n0.067763 0.067763 0.763315 In\n0.924424 0.924424 0.235943 In\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Al",
"In"
],
"chemical_system": "Al-Ba-In",
"density": 5.577708933488105,
"density_atomic": 0.03119358508744882,
"volume": 192.3472400873276,
"volume_molar": 19.305702576723363,
"formula_full": "Ba2 Al1 In3",
"formula_reduced": "Ba2AlIn3",
"formula_anonymous": "AB2C3",
"energy": -18.27090099,
"energy_per_atom": -3.0451501650000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.27090099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.474000Z",
"spacegroup": 8
},
{
"id": "mp-698114",
"created_at": "2022-09-04T14:40:25.818501Z",
"structure_string": "Ba8 Al4 H28\n1.0\n5.169649 7.138597 0.000000\n-5.169649 7.138597 0.000000\n0.000000 3.598796 7.774625\nBa Al H\n8 4 28\ndirect\n0.259304 0.928620 0.482657 Ba\n0.071380 0.740696 0.017343 Ba\n0.740696 0.071380 0.517343 Ba\n0.928620 0.259304 0.982657 Ba\n0.280621 0.434089 0.480497 Ba\n0.565911 0.719379 0.019503 Ba\n0.719379 0.565911 0.519503 Ba\n0.434089 0.280621 0.980497 Ba\n0.318208 0.031800 0.802397 Al\n0.968200 0.681792 0.697603 Al\n0.681792 0.968200 0.197603 Al\n0.031800 0.318208 0.302397 Al\n0.390604 0.105839 0.580626 H\n0.894161 0.609396 0.919374 H\n0.609396 0.894161 0.419374 H\n0.105839 0.390604 0.080626 H\n0.377048 0.823793 0.781004 H\n0.176207 0.622952 0.718996 H\n0.622952 0.176207 0.218996 H\n0.823793 0.377048 0.281004 H\n0.512003 0.017359 0.827515 H\n0.982641 0.487997 0.672485 H\n0.487997 0.982641 0.172485 H\n0.017359 0.512003 0.327515 H\n0.253921 0.945182 0.025564 H\n0.054818 0.746079 0.474436 H\n0.746079 0.054818 0.974436 H\n0.945182 0.253921 0.525564 H\n0.247195 0.235799 0.820790 H\n0.764201 0.752805 0.679210 H\n0.752805 0.764201 0.179210 H\n0.235799 0.247195 0.320790 H\n0.123593 0.038676 0.787397 H\n0.961324 0.876407 0.712603 H\n0.876407 0.961324 0.212603 H\n0.038676 0.123593 0.287397 H\n0.337720 0.546686 0.126096 H\n0.453314 0.662280 0.373904 H\n0.662280 0.453314 0.873904 H\n0.546686 0.337720 0.626096 H\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Al",
"H"
],
"chemical_system": "Al-Ba-H",
"density": 3.573138536778991,
"density_atomic": 0.06970703701645033,
"volume": 573.8301570695123,
"volume_molar": 8.639214945513782,
"formula_full": "Ba8 Al4 H28",
"formula_reduced": "Ba2AlH7",
"formula_anonymous": "AB2C7",
"energy": -146.60631103,
"energy_per_atom": -3.66515777575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.59431103,
"band_gap": 2.96,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.731000Z",
"spacegroup": 15
},
{
"id": "mp-644097",
"created_at": "2022-09-04T14:45:11.294218Z",
"structure_string": "Ba4 Al4 H20\n1.0\n5.122376 0.000000 0.000000\n0.000000 7.056534 0.000000\n0.000000 0.000000 9.172806\nBa Al H\n4 4 20\ndirect\n0.255931 0.342824 0.186685 Ba\n0.755931 0.657176 0.813315 Ba\n0.755931 0.842824 0.313315 Ba\n0.255931 0.157176 0.686685 Ba\n0.229394 0.654538 0.540457 Al\n0.729394 0.345462 0.459543 Al\n0.729394 0.154538 0.959543 Al\n0.229394 0.845462 0.040457 Al\n0.910834 0.550863 0.505137 H\n0.410834 0.449137 0.494863 H\n0.410834 0.050863 0.994863 H\n0.910834 0.949137 0.005137 H\n0.022733 0.655536 0.081291 H\n0.522733 0.344464 0.918709 H\n0.522733 0.155536 0.418709 H\n0.022733 0.844464 0.581291 H\n0.499125 0.708373 0.077718 H\n0.999125 0.291627 0.922282 H\n0.999125 0.208373 0.422282 H\n0.499125 0.791627 0.577718 H\n0.236259 0.805695 0.857652 H\n0.736259 0.194305 0.142348 H\n0.736259 0.305695 0.642348 H\n0.236259 0.694305 0.357652 H\n0.212724 0.952580 0.205835 H\n0.712724 0.047420 0.794165 H\n0.712724 0.452580 0.294165 H\n0.212724 0.547420 0.705835 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Al",
"H"
],
"chemical_system": "Al-Ba-H",
"density": 3.392537615995728,
"density_atomic": 0.08444869260616551,
"volume": 331.56226740632513,
"volume_molar": 7.131123732234464,
"formula_full": "Ba4 Al4 H20",
"formula_reduced": "BaAlH5",
"formula_anonymous": "ABC5",
"energy": -103.18109597,
"energy_per_atom": -3.6850391417857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.60109597,
"band_gap": 2.7537,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.610000Z",
"spacegroup": 33
},
{
"id": "mp-570390",
"created_at": "2022-09-04T14:40:12.748888Z",
"structure_string": "Ba10 Al4 Ge14\n1.0\n5.218899 4.371203 0.000000\n-5.218899 4.371203 0.000000\n0.000000 4.360258 18.174056\nBa Al Ge\n10 4 14\ndirect\n0.750894 0.249106 0.000000 Ba\n0.122616 0.570286 0.789640 Ba\n0.290671 0.709329 0.500000 Ba\n0.761188 0.761188 0.644620 Ba\n0.238812 0.238812 0.355380 Ba\n0.570286 0.122616 0.789640 Ba\n0.249106 0.750894 0.000000 Ba\n0.709329 0.290671 0.500000 Ba\n0.429714 0.877384 0.210360 Ba\n0.877384 0.429714 0.210360 Ba\n0.224944 0.224944 0.071418 Al\n0.924569 0.924569 0.266726 Al\n0.075431 0.075431 0.733275 Al\n0.775056 0.775056 0.928582 Al\n0.361918 0.361918 0.644025 Ge\n0.297157 0.297157 0.932986 Ge\n0.939085 0.939085 0.131797 Ge\n0.638082 0.638082 0.355975 Ge\n0.413289 0.413289 0.154062 Ge\n0.060915 0.060915 0.868203 Ge\n0.819658 0.819658 0.453332 Ge\n0.334939 0.960454 0.642372 Ge\n0.665061 0.039546 0.357628 Ge\n0.180342 0.180342 0.546668 Ge\n0.960454 0.334939 0.642372 Ge\n0.039546 0.665061 0.357628 Ge\n0.702843 0.702843 0.067014 Ge\n0.586711 0.586711 0.845938 Ge\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Ge"
],
"chemical_system": "Al-Ba-Ge",
"density": 5.002728724870542,
"density_atomic": 0.03376729763802775,
"volume": 829.2046435029853,
"volume_molar": 17.834239578644986,
"formula_full": "Ba10 Al4 Ge14",
"formula_reduced": "Ba5Al2Ge7",
"formula_anonymous": "A2B5C7",
"energy": -113.65969615,
"energy_per_atom": -4.0592748625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.65969615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.132000Z",
"spacegroup": 12
}
]
}