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=10167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10165",
"results": [
{
"id": "mp-756251",
"created_at": "2022-09-04T14:46:36.324513Z",
"structure_string": "Ba4 La2 Cl14\n1.0\n4.083516 8.262299 0.000000\n-4.083516 8.262299 0.000000\n0.000000 5.637800 8.456954\nBa La Cl\n4 2 14\ndirect\n0.307262 0.313849 0.786463 Ba\n0.686151 0.692738 0.713537 Ba\n0.313849 0.307262 0.286463 Ba\n0.692738 0.686151 0.213537 Ba\n0.988453 0.011547 0.750000 La\n0.011547 0.988453 0.250000 La\n0.686370 0.922954 0.858692 Cl\n0.883100 0.380905 0.030532 Cl\n0.619095 0.116900 0.469468 Cl\n0.922954 0.686370 0.358692 Cl\n0.067946 0.757711 0.581087 Cl\n0.376329 0.623671 0.250000 Cl\n0.757711 0.067946 0.081087 Cl\n0.242289 0.932054 0.918913 Cl\n0.623671 0.376329 0.750000 Cl\n0.932054 0.242289 0.418913 Cl\n0.077046 0.313630 0.641308 Cl\n0.380905 0.883100 0.530532 Cl\n0.116900 0.619095 0.969468 Cl\n0.313630 0.077046 0.141308 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.8510671625127553,
"density_atomic": 0.03504700114063079,
"volume": 570.6622349726106,
"volume_molar": 17.18304152710628,
"formula_full": "Ba4 La2 Cl14",
"formula_reduced": "Ba2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -101.09900667000002,
"energy_per_atom": -5.054950333500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.50300667000002,
"band_gap": 4.321,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.804000Z",
"spacegroup": 15
},
{
"id": "mp-772955",
"created_at": "2022-09-04T14:46:19.223632Z",
"structure_string": "Ba8 La4 Cl28\n1.0\n16.010805 0.000000 0.000000\n0.000000 7.076656 0.000000\n0.000000 0.168828 10.797675\nBa La Cl\n8 4 28\ndirect\n0.221096 0.730605 0.050362 Ba\n0.561747 0.731386 0.175736 Ba\n0.061747 0.268614 0.324264 Ba\n0.721096 0.269395 0.449638 Ba\n0.278904 0.730605 0.550362 Ba\n0.938253 0.731386 0.675736 Ba\n0.438253 0.268614 0.824264 Ba\n0.778904 0.269395 0.949638 Ba\n0.873572 0.780924 0.217426 La\n0.373572 0.219076 0.282574 La\n0.626428 0.780924 0.717426 La\n0.126428 0.219076 0.782574 La\n0.141838 0.296739 0.037445 Cl\n0.396533 0.995460 0.066243 Cl\n0.396163 0.493631 0.079677 Cl\n0.928931 0.140558 0.123355 Cl\n0.740157 0.505418 0.195291 Cl\n0.724058 0.003535 0.205610 Cl\n0.044807 0.697426 0.212534 Cl\n0.544807 0.302574 0.287466 Cl\n0.224058 0.996465 0.294390 Cl\n0.240157 0.494582 0.304709 Cl\n0.428931 0.859442 0.376645 Cl\n0.896163 0.506369 0.420323 Cl\n0.896533 0.004540 0.433757 Cl\n0.641838 0.703261 0.462555 Cl\n0.358162 0.296739 0.537445 Cl\n0.103467 0.995460 0.566243 Cl\n0.103837 0.493631 0.579677 Cl\n0.571069 0.140558 0.623355 Cl\n0.759843 0.505418 0.695291 Cl\n0.775942 0.003535 0.705610 Cl\n0.455193 0.697426 0.712534 Cl\n0.955193 0.302574 0.787466 Cl\n0.275942 0.996465 0.794390 Cl\n0.259843 0.494582 0.804709 Cl\n0.071069 0.859442 0.876645 Cl\n0.603837 0.506369 0.920323 Cl\n0.603467 0.004540 0.933757 Cl\n0.858162 0.703261 0.962555 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.5926814940628815,
"density_atomic": 0.03269553791375299,
"volume": 1223.4085307149658,
"volume_molar": 18.41884594737577,
"formula_full": "Ba8 La4 Cl28",
"formula_reduced": "Ba2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -203.49849324,
"energy_per_atom": -5.087462330999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.30649324,
"band_gap": 4.1371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.257000Z",
"spacegroup": 14
},
{
"id": "mp-773953",
"created_at": "2022-09-04T14:46:18.924798Z",
"structure_string": "Ba8 La4 Cl28\n1.0\n6.601283 9.659141 0.000000\n-6.601283 9.659141 0.000000\n0.000000 5.509417 10.170165\nBa La Cl\n8 4 28\ndirect\n0.330857 0.431379 0.463898 Ba\n0.101993 0.739471 0.044255 Ba\n0.568621 0.669143 0.036102 Ba\n0.739471 0.101993 0.544255 Ba\n0.260529 0.898007 0.455745 Ba\n0.431379 0.330857 0.963898 Ba\n0.898007 0.260529 0.955745 Ba\n0.669143 0.568621 0.536102 Ba\n0.013786 0.337354 0.321962 La\n0.662646 0.986214 0.178038 La\n0.337354 0.013786 0.821962 La\n0.986214 0.662646 0.678038 La\n0.132456 0.453964 0.060285 Cl\n0.776258 0.376130 0.289993 Cl\n0.623870 0.223742 0.210007 Cl\n0.237751 0.234655 0.390123 Cl\n0.413401 0.051074 0.159552 Cl\n0.283518 0.859148 0.081181 Cl\n0.032062 0.088776 0.332161 Cl\n0.051074 0.413401 0.659552 Cl\n0.523105 0.353070 0.646347 Cl\n0.859148 0.283518 0.581181 Cl\n0.911224 0.967938 0.167839 Cl\n0.646930 0.476895 0.853653 Cl\n0.765345 0.762249 0.109877 Cl\n0.453964 0.132456 0.560285 Cl\n0.546036 0.867544 0.439715 Cl\n0.234655 0.237751 0.890123 Cl\n0.353070 0.523105 0.146347 Cl\n0.088776 0.032062 0.832161 Cl\n0.140852 0.716482 0.418819 Cl\n0.476895 0.646930 0.353653 Cl\n0.948926 0.586599 0.340448 Cl\n0.967938 0.911224 0.667839 Cl\n0.716482 0.140852 0.918819 Cl\n0.586599 0.948926 0.840448 Cl\n0.762249 0.765345 0.609877 Cl\n0.376130 0.776258 0.789993 Cl\n0.223742 0.623870 0.710007 Cl\n0.867544 0.546036 0.939715 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.3889516238828277,
"density_atomic": 0.030841474951131972,
"volume": 1296.9548331712288,
"volume_molar": 19.526111411798638,
"formula_full": "Ba8 La4 Cl28",
"formula_reduced": "Ba2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -200.44444509,
"energy_per_atom": -5.0111111272499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.25244509,
"band_gap": 4.4004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.045000Z",
"spacegroup": 15
},
{
"id": "mp-771914",
"created_at": "2022-09-04T14:47:18.182661Z",
"structure_string": "Ba6 La4 Cl24\n1.0\n11.759906 0.000000 0.000000\n0.000000 11.759906 0.000000\n0.000000 0.000000 7.164502\nBa La Cl\n6 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.682440 0.182440 0.500000 Ba\n0.182440 0.317560 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.817560 0.682440 0.500000 Ba\n0.317560 0.817560 0.500000 Ba\n0.364030 0.135970 0.000000 La\n0.864030 0.364030 0.000000 La\n0.135970 0.635970 0.000000 La\n0.635970 0.864030 0.000000 La\n0.500000 0.000000 0.256268 Cl\n0.500000 0.000000 0.743732 Cl\n0.207899 0.061638 0.270410 Cl\n0.207899 0.061638 0.729590 Cl\n0.688905 0.188905 0.000000 Cl\n0.938362 0.207899 0.270410 Cl\n0.938362 0.207899 0.729590 Cl\n0.438362 0.292101 0.270410 Cl\n0.438362 0.292101 0.729590 Cl\n0.188905 0.311095 0.000000 Cl\n0.707899 0.438362 0.270410 Cl\n0.707899 0.438362 0.729590 Cl\n0.000000 0.500000 0.743732 Cl\n0.000000 0.500000 0.256268 Cl\n0.292101 0.561638 0.270410 Cl\n0.292101 0.561638 0.729590 Cl\n0.811095 0.688905 0.000000 Cl\n0.561638 0.707899 0.270410 Cl\n0.561638 0.707899 0.729590 Cl\n0.061638 0.792101 0.270410 Cl\n0.061638 0.792101 0.729590 Cl\n0.311095 0.811095 0.000000 Cl\n0.792101 0.938362 0.270410 Cl\n0.792101 0.938362 0.729590 Cl\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.738083735044865,
"density_atomic": 0.03431509520457891,
"volume": 990.8175920043238,
"volume_molar": 17.549538254512616,
"formula_full": "Ba6 La4 Cl24",
"formula_reduced": "Ba3La2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -173.52036690999998,
"energy_per_atom": -5.103540203235293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.78436691,
"band_gap": 3.768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.389000Z",
"spacegroup": 127
},
{
"id": "mp-772064",
"created_at": "2022-09-04T14:47:09.531863Z",
"structure_string": "Ba6 La6 Cl30\n1.0\n9.284847 0.000000 0.000000\n3.473896 10.215631 0.000000\n3.054522 1.843041 12.968308\nBa La Cl\n6 6 30\ndirect\n0.227108 0.193092 0.557682 Ba\n0.276545 0.498760 0.230649 Ba\n0.747160 0.153113 0.062793 Ba\n0.252840 0.846887 0.937207 Ba\n0.723455 0.501240 0.769351 Ba\n0.772892 0.806908 0.442318 Ba\n0.216406 0.349858 0.921962 La\n0.253323 0.665763 0.573041 La\n0.280387 0.976835 0.255080 La\n0.719613 0.023165 0.744920 La\n0.746677 0.334237 0.426959 La\n0.783594 0.650142 0.078038 La\n0.010674 0.109476 0.393039 Cl\n0.017137 0.393509 0.116856 Cl\n0.347345 0.119497 0.056645 Cl\n0.341688 0.196188 0.296960 Cl\n0.978456 0.282151 0.876991 Cl\n0.997900 0.562851 0.603422 Cl\n0.035377 0.003621 0.154175 Cl\n0.147101 0.750243 0.369547 Cl\n0.361209 0.098295 0.789531 Cl\n0.384604 0.428116 0.456157 Cl\n0.405665 0.750768 0.133800 Cl\n0.331874 0.433488 0.714991 Cl\n0.668268 0.474428 0.018539 Cl\n0.681200 0.240698 0.273660 Cl\n0.611238 0.109016 0.542579 Cl\n0.388762 0.890984 0.457421 Cl\n0.318800 0.759302 0.726340 Cl\n0.331732 0.525572 0.981461 Cl\n0.668126 0.566512 0.285009 Cl\n0.594335 0.249232 0.866200 Cl\n0.615396 0.571884 0.543843 Cl\n0.638791 0.901705 0.210469 Cl\n0.852899 0.249757 0.630453 Cl\n0.964623 0.996379 0.845825 Cl\n0.002100 0.437149 0.396578 Cl\n0.021544 0.717849 0.123009 Cl\n0.658312 0.803812 0.703040 Cl\n0.652655 0.880503 0.943355 Cl\n0.982863 0.606491 0.883144 Cl\n0.989326 0.890524 0.606961 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.6732623791074395,
"density_atomic": 0.03414491413177982,
"volume": 1230.05141667377,
"volume_molar": 17.637006602968704,
"formula_full": "Ba6 La6 Cl30",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -215.88189341,
"energy_per_atom": -5.140045081190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.46189341,
"band_gap": 3.5974,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.438000Z",
"spacegroup": 2
},
{
"id": "mp-1349884",
"created_at": "2022-09-04T14:42:56.930357Z",
"structure_string": "Ba6 La4 Cl24\n1.0\n9.318741 0.000000 0.000000\n-0.740178 10.072002 0.000000\n-3.670726 -5.155194 11.665988\nBa La Cl\n6 4 24\ndirect\n0.411807 0.230260 0.632598 Ba\n0.005454 0.693077 0.207212 Ba\n0.382347 0.787145 0.970536 Ba\n0.617653 0.212855 0.029464 Ba\n0.994546 0.306923 0.792788 Ba\n0.588193 0.769740 0.367402 Ba\n0.790447 0.771088 0.796096 La\n0.209896 0.720471 0.576553 La\n0.790104 0.279529 0.423447 La\n0.209553 0.228912 0.203904 La\n0.664710 0.327462 0.797433 Cl\n0.766937 0.544585 0.986408 Cl\n0.535144 0.763933 0.610707 Cl\n0.613133 0.937230 0.838249 Cl\n0.302446 0.570363 0.465201 Cl\n0.966413 0.148993 0.052999 Cl\n0.055333 0.352210 0.298469 Cl\n0.201087 0.951645 0.365919 Cl\n0.325028 0.118362 0.869740 Cl\n0.300493 0.478806 0.769910 Cl\n0.236882 0.913356 0.681636 Cl\n0.066522 0.299261 0.581648 Cl\n0.933478 0.700739 0.418352 Cl\n0.763118 0.086644 0.318364 Cl\n0.699507 0.521194 0.230090 Cl\n0.674972 0.881638 0.130260 Cl\n0.798913 0.048355 0.634081 Cl\n0.944667 0.647790 0.701531 Cl\n0.033587 0.851007 0.947001 Cl\n0.697554 0.429637 0.534799 Cl\n0.386867 0.062770 0.161751 Cl\n0.464856 0.236067 0.389293 Cl\n0.233063 0.455415 0.013592 Cl\n0.335290 0.672538 0.202567 Cl\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.382580683094466,
"density_atomic": 0.031051626021470876,
"volume": 1094.9507113247612,
"volume_molar": 19.393962673117166,
"formula_full": "Ba6 La4 Cl24",
"formula_reduced": "Ba3La2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -131.29776062,
"energy_per_atom": -3.8616988417647056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.56176062,
"band_gap": 1.7805000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.850000Z",
"spacegroup": 2
},
{
"id": "mp-771967",
"created_at": "2022-09-04T14:40:06.284206Z",
"structure_string": "Ba8 La8 Cl40\n1.0\n7.284372 0.000000 0.000000\n0.000000 14.645321 0.000000\n0.000000 0.000000 15.532481\nBa La Cl\n8 8 40\ndirect\n0.750000 0.519912 0.101962 Ba\n0.250000 0.814795 0.094694 Ba\n0.750000 0.314795 0.405306 Ba\n0.250000 0.019912 0.398038 Ba\n0.750000 0.980088 0.601962 Ba\n0.250000 0.685205 0.594694 Ba\n0.750000 0.185205 0.905306 Ba\n0.250000 0.480088 0.898038 Ba\n0.250000 0.214988 0.104206 La\n0.750000 0.034770 0.220434 La\n0.250000 0.534770 0.279566 La\n0.750000 0.714988 0.395794 La\n0.250000 0.285012 0.604206 La\n0.750000 0.465230 0.720434 La\n0.250000 0.965230 0.779566 La\n0.750000 0.785012 0.895794 La\n0.988018 0.327806 0.025170 Cl\n0.511982 0.327806 0.025170 Cl\n0.750000 0.838370 0.073068 Cl\n0.982447 0.077492 0.078162 Cl\n0.517553 0.077492 0.078162 Cl\n0.250000 0.516468 0.096351 Cl\n0.986961 0.671656 0.223848 Cl\n0.513039 0.671656 0.223848 Cl\n0.975842 0.406615 0.245979 Cl\n0.524158 0.406615 0.245979 Cl\n0.475842 0.906615 0.254021 Cl\n0.024158 0.906615 0.254021 Cl\n0.486961 0.171656 0.276152 Cl\n0.013039 0.171656 0.276152 Cl\n0.750000 0.016468 0.403649 Cl\n0.482447 0.577492 0.421838 Cl\n0.017553 0.577492 0.421838 Cl\n0.250000 0.338370 0.426932 Cl\n0.488018 0.827806 0.474830 Cl\n0.011982 0.827806 0.474830 Cl\n0.988018 0.172194 0.525170 Cl\n0.511982 0.172194 0.525170 Cl\n0.750000 0.661630 0.573068 Cl\n0.982447 0.422508 0.578162 Cl\n0.517553 0.422508 0.578162 Cl\n0.250000 0.983532 0.596351 Cl\n0.986961 0.828344 0.723848 Cl\n0.513039 0.828344 0.723848 Cl\n0.975842 0.093385 0.745979 Cl\n0.524158 0.093385 0.745979 Cl\n0.475842 0.593385 0.754021 Cl\n0.024158 0.593385 0.754021 Cl\n0.486961 0.328344 0.776152 Cl\n0.013039 0.328344 0.776152 Cl\n0.750000 0.483532 0.903649 Cl\n0.482447 0.922508 0.921838 Cl\n0.017553 0.922508 0.921838 Cl\n0.250000 0.161630 0.926932 Cl\n0.488018 0.672194 0.974830 Cl\n0.011982 0.672194 0.974830 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.635650359936781,
"density_atomic": 0.03379529054588802,
"volume": 1657.0356134077888,
"volume_molar": 17.819467336204728,
"formula_full": "Ba8 La8 Cl40",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -286.82902341,
"energy_per_atom": -5.121946846607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.26902341,
"band_gap": 3.4009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1401183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.750000Z",
"spacegroup": 62
},
{
"id": "mp-773141",
"created_at": "2022-09-04T14:42:44.814440Z",
"structure_string": "Ba8 La8 Cl40\n1.0\n10.012986 0.000000 0.000000\n0.000000 13.294346 0.000000\n0.000000 13.040110 13.917710\nBa La Cl\n8 8 40\ndirect\n0.777855 0.951046 0.350737 Ba\n0.765875 0.257898 0.968346 Ba\n0.277855 0.048954 0.149263 Ba\n0.265875 0.742102 0.531654 Ba\n0.734125 0.257898 0.468346 Ba\n0.722145 0.951046 0.850737 Ba\n0.234125 0.742102 0.031654 Ba\n0.222145 0.048954 0.649263 Ba\n0.286954 0.193732 0.305823 La\n0.264866 0.533506 0.850850 La\n0.764866 0.466494 0.649150 La\n0.786954 0.806268 0.194177 La\n0.213046 0.193732 0.805823 La\n0.235134 0.533506 0.350850 La\n0.735134 0.466494 0.149150 La\n0.713046 0.806268 0.694177 La\n0.263359 0.319215 0.119390 Cl\n0.697051 0.983704 0.496116 Cl\n0.737385 0.269973 0.135921 Cl\n0.093699 0.003236 0.350871 Cl\n0.115507 0.726856 0.688458 Cl\n0.464339 0.701027 0.707826 Cl\n0.441873 0.993952 0.326197 Cl\n0.071938 0.333545 0.961131 Cl\n0.456487 0.325381 0.964992 Cl\n0.795299 0.555840 0.754486 Cl\n0.941873 0.006048 0.173803 Cl\n0.295299 0.444160 0.745514 Cl\n0.956487 0.674619 0.535008 Cl\n0.571938 0.666455 0.538869 Cl\n0.593699 0.996764 0.149129 Cl\n0.237385 0.730027 0.364079 Cl\n0.964339 0.298973 0.792174 Cl\n0.615507 0.273144 0.811542 Cl\n0.763359 0.680785 0.380610 Cl\n0.197051 0.016296 0.003884 Cl\n0.802949 0.983704 0.996116 Cl\n0.236641 0.319215 0.619390 Cl\n0.384493 0.726856 0.188458 Cl\n0.035661 0.701027 0.207826 Cl\n0.762615 0.269973 0.635921 Cl\n0.406301 0.003236 0.850871 Cl\n0.428062 0.333545 0.461131 Cl\n0.043513 0.325381 0.464992 Cl\n0.704701 0.555840 0.254486 Cl\n0.058127 0.993952 0.826197 Cl\n0.204701 0.444160 0.245514 Cl\n0.543513 0.674619 0.035008 Cl\n0.928062 0.666455 0.038869 Cl\n0.558127 0.006048 0.673803 Cl\n0.535661 0.298973 0.292174 Cl\n0.884493 0.273144 0.311542 Cl\n0.906301 0.996764 0.649129 Cl\n0.262615 0.730027 0.864079 Cl\n0.302949 0.016296 0.503884 Cl\n0.736641 0.680785 0.880610 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.2517382791329346,
"density_atomic": 0.030226624961921352,
"volume": 1852.671281380148,
"volume_molar": 19.923298640144317,
"formula_full": "Ba8 La8 Cl40",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -287.90950268,
"energy_per_atom": -5.141241119285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.34950268,
"band_gap": 3.9893,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.248000Z",
"spacegroup": 14
},
{
"id": "mp-771963",
"created_at": "2022-09-04T14:39:44.649322Z",
"structure_string": "Ba8 La4 Cl28\n1.0\n14.059450 0.000000 0.000000\n0.000000 7.573313 0.000000\n0.000000 0.613183 12.222805\nBa La Cl\n8 4 28\ndirect\n0.555698 0.318321 0.201183 Ba\n0.866768 0.208435 0.215974 Ba\n0.366768 0.791565 0.284026 Ba\n0.055698 0.681679 0.298817 Ba\n0.944302 0.318321 0.701183 Ba\n0.633232 0.208435 0.715974 Ba\n0.133232 0.791565 0.784026 Ba\n0.444302 0.681679 0.798817 Ba\n0.233603 0.203200 0.026130 La\n0.733603 0.796800 0.473870 La\n0.266397 0.203200 0.526130 La\n0.766397 0.796800 0.973870 La\n0.186519 0.852115 0.099228 Cl\n0.411981 0.063210 0.100490 Cl\n0.381885 0.514741 0.095883 Cl\n0.925557 0.856589 0.110630 Cl\n0.073155 0.352461 0.143086 Cl\n0.689299 0.998103 0.144327 Cl\n0.744108 0.531144 0.144419 Cl\n0.244108 0.468856 0.355581 Cl\n0.189299 0.001897 0.355673 Cl\n0.573155 0.647539 0.356914 Cl\n0.425557 0.143411 0.389370 Cl\n0.881885 0.485259 0.404117 Cl\n0.911981 0.936790 0.399510 Cl\n0.686519 0.147885 0.400772 Cl\n0.313481 0.852115 0.599228 Cl\n0.088019 0.063210 0.600490 Cl\n0.118115 0.514741 0.595883 Cl\n0.574443 0.856589 0.610630 Cl\n0.426845 0.352461 0.643086 Cl\n0.810701 0.998103 0.644327 Cl\n0.755892 0.531144 0.644419 Cl\n0.255892 0.468856 0.855581 Cl\n0.310701 0.001897 0.855673 Cl\n0.926845 0.647539 0.856914 Cl\n0.074443 0.143411 0.889370 Cl\n0.618115 0.485259 0.904117 Cl\n0.588019 0.936790 0.899510 Cl\n0.813481 0.147885 0.900772 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.3772646972305194,
"density_atomic": 0.030735116969193618,
"volume": 1301.4429078012863,
"volume_molar": 19.593680954707622,
"formula_full": "Ba8 La4 Cl28",
"formula_reduced": "Ba2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -200.26858111,
"energy_per_atom": -5.006714527750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.07658111,
"band_gap": 3.4376,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.543000Z",
"spacegroup": 14
},
{
"id": "mp-1178523",
"created_at": "2022-09-04T14:39:58.955650Z",
"structure_string": "Ba2 La2 Cl10\n1.0\n4.559633 6.347247 0.000000\n-4.559633 6.347247 0.000000\n0.000000 4.579923 9.787352\nBa La Cl\n2 2 10\ndirect\n0.454880 0.545120 0.250000 Ba\n0.545120 0.454880 0.750000 Ba\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.742450 0.784607 0.122156 Cl\n0.705543 0.317395 0.030303 Cl\n0.784607 0.742450 0.622156 Cl\n0.096853 0.903147 0.250000 Cl\n0.682605 0.294457 0.469697 Cl\n0.317395 0.705543 0.530303 Cl\n0.903147 0.096853 0.750000 Cl\n0.215393 0.257550 0.377844 Cl\n0.294457 0.682605 0.969697 Cl\n0.257550 0.215393 0.877844 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 2.6585416643858784,
"density_atomic": 0.024712549085119336,
"volume": 566.5137963622742,
"volume_molar": 24.368755886968508,
"formula_full": "Ba2 La2 Cl10",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -71.98502437,
"energy_per_atom": -5.141787455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.84502437,
"band_gap": 4.1445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.270000Z",
"spacegroup": 15
},
{
"id": "mp-772063",
"created_at": "2022-09-04T14:43:13.857018Z",
"structure_string": "Ba8 La8 Cl40\n1.0\n9.775870 0.000000 0.000000\n0.000000 9.621242 0.000000\n0.000000 1.487912 19.596055\nBa La Cl\n8 8 40\ndirect\n0.156477 0.000136 0.638464 Ba\n0.343523 0.000136 0.138464 Ba\n0.155895 0.683458 0.914012 Ba\n0.344105 0.683458 0.414012 Ba\n0.655895 0.316542 0.585988 Ba\n0.844105 0.316542 0.085988 Ba\n0.656477 0.999864 0.861536 Ba\n0.843523 0.999864 0.361536 Ba\n0.679866 0.820076 0.621801 La\n0.820134 0.820076 0.121801 La\n0.628923 0.506155 0.839260 La\n0.128923 0.493845 0.660740 La\n0.871077 0.506155 0.339260 La\n0.371077 0.493845 0.160740 La\n0.179866 0.179924 0.878199 La\n0.320134 0.179924 0.378199 La\n0.477871 0.021665 0.603451 Cl\n0.823211 0.975241 0.712591 Cl\n0.833968 0.967470 0.526056 Cl\n0.022129 0.021665 0.103451 Cl\n0.676789 0.975241 0.212591 Cl\n0.666032 0.967470 0.026056 Cl\n0.495470 0.718672 0.905852 Cl\n0.533443 0.687789 0.729575 Cl\n0.161477 0.708714 0.747123 Cl\n0.852846 0.665983 0.851698 Cl\n0.203214 0.705851 0.563805 Cl\n0.004530 0.718672 0.405852 Cl\n0.573009 0.633843 0.535131 Cl\n0.966557 0.687789 0.229575 Cl\n0.338523 0.708714 0.247123 Cl\n0.855205 0.589141 0.646159 Cl\n0.647154 0.665983 0.351698 Cl\n0.296786 0.705851 0.063805 Cl\n0.926991 0.633843 0.035131 Cl\n0.644795 0.589141 0.146159 Cl\n0.355205 0.410859 0.853841 Cl\n0.073009 0.366157 0.964869 Cl\n0.703214 0.294149 0.936195 Cl\n0.352846 0.334017 0.648302 Cl\n0.144795 0.410859 0.353841 Cl\n0.661477 0.291286 0.752877 Cl\n0.033443 0.312211 0.770425 Cl\n0.426991 0.366157 0.464869 Cl\n0.995470 0.281328 0.594148 Cl\n0.796786 0.294149 0.436195 Cl\n0.147154 0.334017 0.148302 Cl\n0.838523 0.291286 0.252877 Cl\n0.466557 0.312211 0.270425 Cl\n0.504530 0.281328 0.094148 Cl\n0.333968 0.032530 0.973944 Cl\n0.323211 0.024759 0.787409 Cl\n0.977871 0.978335 0.896549 Cl\n0.166032 0.032530 0.473944 Cl\n0.176789 0.024759 0.287409 Cl\n0.522129 0.978335 0.396549 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.2685772014958245,
"density_atomic": 0.03038315164006523,
"volume": 1843.1267652350687,
"volume_molar": 19.82065860494475,
"formula_full": "Ba8 La8 Cl40",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -287.45255629,
"energy_per_atom": -5.133081362321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.89255629,
"band_gap": 4.2537,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.887000Z",
"spacegroup": 14
},
{
"id": "mp-772017",
"created_at": "2022-09-04T14:44:31.338073Z",
"structure_string": "Ba6 La4 Cl24\n1.0\n9.309705 0.118761 -0.392725\n-0.865486 10.061613 0.089209\n-4.349099 -5.039868 11.833943\nBa La Cl\n6 4 24\ndirect\n0.220791 0.769740 0.632598 Ba\n0.201758 0.306923 0.207212 Ba\n0.588189 0.212855 0.970536 Ba\n0.411811 0.787145 0.029464 Ba\n0.798242 0.693077 0.792788 Ba\n0.779209 0.230260 0.367402 Ba\n0.005650 0.228912 0.796096 La\n0.366657 0.279529 0.576553 La\n0.633343 0.720471 0.423447 La\n0.994350 0.771088 0.203904 La\n0.132723 0.672538 0.797433 Cl\n0.219470 0.455415 0.986408 Cl\n0.075563 0.236067 0.610707 Cl\n0.225115 0.062770 0.838249 Cl\n0.162755 0.429637 0.465201 Cl\n0.086586 0.851007 0.052999 Cl\n0.243136 0.647790 0.298469 Cl\n0.164832 0.048355 0.365919 Cl\n0.544712 0.881638 0.869740 Cl\n0.469418 0.521194 0.769910 Cl\n0.444754 0.086644 0.681636 Cl\n0.515126 0.700739 0.581648 Cl\n0.484874 0.299261 0.418352 Cl\n0.555246 0.913356 0.318364 Cl\n0.530582 0.478806 0.230090 Cl\n0.455288 0.118362 0.130260 Cl\n0.835168 0.951645 0.634081 Cl\n0.756864 0.352210 0.701531 Cl\n0.913414 0.148993 0.947001 Cl\n0.837245 0.570363 0.534799 Cl\n0.774885 0.937230 0.161751 Cl\n0.924437 0.763933 0.389293 Cl\n0.780530 0.544585 0.013592 Cl\n0.867277 0.327462 0.202567 Cl\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.3825804428235844,
"density_atomic": 0.031051623815817192,
"volume": 1094.9507891011147,
"volume_molar": 19.39396405070584,
"formula_full": "Ba6 La4 Cl24",
"formula_reduced": "Ba3La2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -172.32692774999998,
"energy_per_atom": -5.0684390514705875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.59092775,
"band_gap": 4.0692,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.717000Z",
"spacegroup": 2
}
]
}