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=10168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10166",
"results": [
{
"id": "mp-771973",
"created_at": "2022-09-04T14:45:58.331201Z",
"structure_string": "Ba1 La2 Cl8\n1.0\n6.462623 4.417246 0.000000\n-6.462623 4.417246 0.000000\n0.000000 1.239581 5.378779\nBa La Cl\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.319928 0.680072 0.500000 La\n0.680072 0.319928 0.500000 La\n0.941431 0.677417 0.574631 Cl\n0.677417 0.941431 0.574631 Cl\n0.618586 0.618586 0.199666 Cl\n0.752694 0.247306 0.000000 Cl\n0.247306 0.752694 0.000000 Cl\n0.381414 0.381414 0.800334 Cl\n0.322583 0.058569 0.425369 Cl\n0.058569 0.322583 0.425369 Cl\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.7783678313520785,
"density_atomic": 0.03581942259827939,
"volume": 307.09596085248995,
"volume_molar": 16.812500937101312,
"formula_full": "Ba1 La2 Cl8",
"formula_reduced": "BaLa2Cl8",
"formula_anonymous": "AB2C8",
"energy": -58.02563759000001,
"energy_per_atom": -5.275057962727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.11363759,
"band_gap": 3.4599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.819000Z",
"spacegroup": 12
},
{
"id": "mp-770125",
"created_at": "2022-09-04T14:46:26.694493Z",
"structure_string": "Ba4 La4 Cl20\n1.0\n7.257018 0.000000 0.000000\n0.000000 10.268596 0.000000\n0.000000 0.000000 11.188327\nBa La Cl\n4 4 20\ndirect\n0.250000 0.622210 0.170232 Ba\n0.750000 0.122210 0.329768 Ba\n0.250000 0.877790 0.670232 Ba\n0.750000 0.377790 0.829768 Ba\n0.250000 0.152372 0.030143 La\n0.750000 0.652372 0.469857 La\n0.250000 0.347628 0.530143 La\n0.750000 0.847628 0.969857 La\n0.981727 0.338539 0.062947 Cl\n0.518273 0.338539 0.062947 Cl\n0.000674 0.963681 0.143255 Cl\n0.499326 0.963681 0.143255 Cl\n0.250000 0.190344 0.295920 Cl\n0.750000 0.690344 0.204080 Cl\n0.999326 0.463681 0.356745 Cl\n0.500674 0.463681 0.356745 Cl\n0.018273 0.838539 0.437053 Cl\n0.481727 0.838539 0.437053 Cl\n0.981727 0.161461 0.562947 Cl\n0.518273 0.161461 0.562947 Cl\n0.000674 0.536319 0.643255 Cl\n0.499326 0.536319 0.643255 Cl\n0.250000 0.309656 0.795920 Cl\n0.750000 0.809656 0.704080 Cl\n0.500674 0.036319 0.856745 Cl\n0.999326 0.036319 0.856745 Cl\n0.481727 0.661461 0.937053 Cl\n0.018273 0.661461 0.937053 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.6128467368391126,
"density_atomic": 0.03358331882369578,
"volume": 833.7472584824972,
"volume_molar": 17.931940531591792,
"formula_full": "Ba4 La4 Cl20",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -143.75596155,
"energy_per_atom": -5.1341414839285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.47596155,
"band_gap": 3.8801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.086000Z",
"spacegroup": 62
},
{
"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-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-772024",
"created_at": "2022-09-04T14:43:23.951242Z",
"structure_string": "Ba12 La4 Br36\n1.0\n7.538961 0.000000 0.000000\n0.000000 8.100884 0.000000\n0.000000 1.134688 31.514791\nBa La Br\n12 4 36\ndirect\n0.971804 0.680455 0.933179 Ba\n0.003671 0.708902 0.691931 Ba\n0.028196 0.680455 0.433179 Ba\n0.996329 0.708902 0.191931 Ba\n0.987626 0.314866 0.569951 Ba\n0.984301 0.282646 0.808437 Ba\n0.012374 0.314866 0.069951 Ba\n0.015699 0.282646 0.308437 Ba\n0.524869 0.217283 0.692007 Ba\n0.516102 0.180727 0.930865 Ba\n0.475131 0.217283 0.192007 Ba\n0.483898 0.180727 0.430865 Ba\n0.519713 0.796111 0.806659 La\n0.544897 0.820480 0.566963 La\n0.480287 0.796111 0.306659 La\n0.455103 0.820480 0.066963 La\n0.795052 0.977339 0.868217 Br\n0.813568 0.983249 0.752782 Br\n0.809004 0.992466 0.627268 Br\n0.204948 0.977339 0.368217 Br\n0.186432 0.983249 0.252782 Br\n0.702320 0.890661 0.994090 Br\n0.190996 0.992466 0.127268 Br\n0.334213 0.847046 0.891645 Br\n0.297680 0.890661 0.494090 Br\n0.401180 0.840760 0.708310 Br\n0.665787 0.847046 0.391645 Br\n0.598820 0.840760 0.208310 Br\n0.162759 0.647208 0.795952 Br\n0.212512 0.650695 0.599301 Br\n0.837241 0.647208 0.295952 Br\n0.787488 0.650695 0.099301 Br\n0.742572 0.588504 0.511602 Br\n0.677812 0.509942 0.866545 Br\n0.691046 0.515418 0.752363 Br\n0.697358 0.528107 0.627623 Br\n0.257428 0.588504 0.011602 Br\n0.322188 0.509942 0.366545 Br\n0.308954 0.515418 0.252363 Br\n0.302642 0.528107 0.127623 Br\n0.762918 0.399151 0.990095 Br\n0.237082 0.399151 0.490095 Br\n0.149340 0.343609 0.900846 Br\n0.108407 0.322354 0.698618 Br\n0.850660 0.343609 0.400846 Br\n0.891593 0.322354 0.198618 Br\n0.395200 0.146196 0.797616 Br\n0.357056 0.122086 0.598432 Br\n0.604800 0.146196 0.297616 Br\n0.642944 0.122086 0.098432 Br\n0.755094 0.063001 0.510517 Br\n0.244906 0.063001 0.010517 Br\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.3829059577736045,
"density_atomic": 0.02701749018037423,
"volume": 1924.6791486861837,
"volume_molar": 22.2897860600484,
"formula_full": "Ba12 La4 Br36",
"formula_reduced": "Ba3LaBr9",
"formula_anonymous": "AB3C9",
"energy": -233.08966344,
"energy_per_atom": -4.4824935276923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.86566344,
"band_gap": 3.0352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0056051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.107000Z",
"spacegroup": 7
},
{
"id": "mp-772891",
"created_at": "2022-09-04T14:39:16.831011Z",
"structure_string": "Ba8 La8 Br40\n1.0\n7.692735 0.000000 0.000000\n0.000000 15.717307 0.000000\n0.000000 0.000000 16.230976\nBa La Br\n8 8 40\ndirect\n0.750000 0.521400 0.105128 Ba\n0.250000 0.810993 0.092845 Ba\n0.750000 0.310993 0.407155 Ba\n0.250000 0.021400 0.394872 Ba\n0.750000 0.978600 0.605128 Ba\n0.250000 0.689007 0.592845 Ba\n0.750000 0.189007 0.907155 Ba\n0.250000 0.478600 0.894872 Ba\n0.250000 0.210504 0.102485 La\n0.750000 0.037148 0.221203 La\n0.250000 0.537148 0.278797 La\n0.750000 0.710504 0.397514 La\n0.250000 0.289496 0.602486 La\n0.750000 0.462852 0.721203 La\n0.250000 0.962852 0.778797 La\n0.750000 0.789496 0.897514 La\n0.990356 0.326407 0.027779 Br\n0.509644 0.326407 0.027779 Br\n0.750000 0.838711 0.075666 Br\n0.979015 0.077976 0.076361 Br\n0.520985 0.077976 0.076361 Br\n0.250000 0.518915 0.093493 Br\n0.987158 0.672699 0.222643 Br\n0.512842 0.672699 0.222643 Br\n0.975893 0.409511 0.248248 Br\n0.524107 0.409511 0.248248 Br\n0.475893 0.909511 0.251752 Br\n0.024107 0.909511 0.251752 Br\n0.487158 0.172699 0.277357 Br\n0.012842 0.172699 0.277357 Br\n0.750000 0.018915 0.406506 Br\n0.479015 0.577976 0.423639 Br\n0.020985 0.577976 0.423639 Br\n0.250000 0.338711 0.424334 Br\n0.490356 0.826407 0.472221 Br\n0.009644 0.826407 0.472221 Br\n0.990356 0.173593 0.527779 Br\n0.509644 0.173593 0.527779 Br\n0.750000 0.661289 0.575666 Br\n0.979015 0.422024 0.576361 Br\n0.520985 0.422024 0.576361 Br\n0.250000 0.981085 0.593494 Br\n0.987158 0.827301 0.722643 Br\n0.512842 0.827301 0.722643 Br\n0.975893 0.090489 0.748248 Br\n0.524107 0.090489 0.748248 Br\n0.475893 0.590489 0.751752 Br\n0.024107 0.590489 0.751752 Br\n0.487158 0.327301 0.777357 Br\n0.012842 0.327301 0.777357 Br\n0.750000 0.481085 0.906506 Br\n0.479015 0.922024 0.923639 Br\n0.020985 0.922024 0.923639 Br\n0.250000 0.161289 0.924334 Br\n0.490356 0.673593 0.972221 Br\n0.009644 0.673593 0.972221 Br\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.574284607013481,
"density_atomic": 0.02853543406578933,
"volume": 1962.4723377569887,
"volume_molar": 21.104079742105085,
"formula_full": "Ba8 La8 Br40",
"formula_reduced": "BaLaBr5",
"formula_anonymous": "ABC5",
"energy": -255.01123786,
"energy_per_atom": -4.553772104642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.65123786,
"band_gap": 2.9001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.125889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.080000Z",
"spacegroup": 62
},
{
"id": "mp-771951",
"created_at": "2022-09-04T14:43:18.434635Z",
"structure_string": "Ba6 La4 Br24\n1.0\n12.421472 0.000000 0.000000\n0.000000 12.421472 0.000000\n0.000000 0.000000 7.558996\nBa La Br\n6 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.682726 0.182726 0.500000 Ba\n0.182726 0.317274 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.817274 0.682726 0.500000 Ba\n0.317274 0.817274 0.500000 Ba\n0.364296 0.135704 0.000000 La\n0.864296 0.364296 0.000000 La\n0.135704 0.635704 0.000000 La\n0.635704 0.864296 0.000000 La\n0.500000 0.000000 0.257077 Br\n0.500000 0.000000 0.742923 Br\n0.208568 0.056422 0.269807 Br\n0.208568 0.056422 0.730193 Br\n0.692107 0.192107 0.000000 Br\n0.943578 0.208568 0.269807 Br\n0.943578 0.208568 0.730193 Br\n0.443578 0.291432 0.269807 Br\n0.443578 0.291432 0.730193 Br\n0.192107 0.307893 0.000000 Br\n0.708568 0.443578 0.269807 Br\n0.708568 0.443578 0.730193 Br\n0.000000 0.500000 0.742923 Br\n0.000000 0.500000 0.257077 Br\n0.291432 0.556422 0.269807 Br\n0.291432 0.556422 0.730193 Br\n0.807893 0.692107 0.000000 Br\n0.556422 0.708568 0.269807 Br\n0.556422 0.708568 0.730193 Br\n0.056422 0.791432 0.269807 Br\n0.056422 0.791432 0.730193 Br\n0.307893 0.807893 0.000000 Br\n0.791432 0.943578 0.269807 Br\n0.791432 0.943578 0.730193 Br\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.694557524276592,
"density_atomic": 0.02915202126287029,
"volume": 1166.2999177111735,
"volume_molar": 20.65771256715619,
"formula_full": "Ba6 La4 Br24",
"formula_reduced": "Ba3La2Br12",
"formula_anonymous": "A2B3C12",
"energy": -154.44360837,
"energy_per_atom": -4.542459069705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.62760837,
"band_gap": 3.2308000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.486000Z",
"spacegroup": 127
},
{
"id": "mp-754494",
"created_at": "2022-09-04T14:40:39.321296Z",
"structure_string": "Ba2 La2 Br10\n1.0\n4.692486 0.000000 0.000000\n0.000000 8.351732 0.000000\n0.000000 0.340792 13.831454\nBa La Br\n2 2 10\ndirect\n0.250000 0.937907 0.844973 Ba\n0.750000 0.062093 0.155027 Ba\n0.750000 0.567910 0.652379 La\n0.250000 0.432090 0.347621 La\n0.750000 0.922049 0.661676 Br\n0.250000 0.841132 0.074208 Br\n0.250000 0.675812 0.517499 Br\n0.750000 0.637788 0.859152 Br\n0.750000 0.636948 0.286463 Br\n0.250000 0.363052 0.713537 Br\n0.250000 0.362212 0.140848 Br\n0.750000 0.324188 0.482501 Br\n0.750000 0.158868 0.925792 Br\n0.250000 0.077951 0.338324 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.140181332775275,
"density_atomic": 0.025827398509633767,
"volume": 542.0600140884465,
"volume_molar": 23.31686932291577,
"formula_full": "Ba2 La2 Br10",
"formula_reduced": "BaLaBr5",
"formula_anonymous": "ABC5",
"energy": -64.3226334,
"energy_per_atom": -4.594473814285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.9826334,
"band_gap": 2.826,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.876000Z",
"spacegroup": 11
},
{
"id": "mp-851112",
"created_at": "2022-09-04T14:39:13.655333Z",
"structure_string": "Ba18 La10 Br66\n1.0\n12.241504 0.000000 0.000000\n-3.898542 11.652992 0.000000\n-3.904179 -5.593346 22.482044\nBa La Br\n18 10 66\ndirect\n0.923815 0.254098 0.928514 Ba\n0.319836 0.092507 0.965662 Ba\n0.472526 0.022812 0.194790 Ba\n0.868839 0.266329 0.339397 Ba\n0.250510 0.125138 0.376672 Ba\n0.676696 0.398236 0.539986 Ba\n0.075287 0.243284 0.564837 Ba\n0.758015 0.359857 0.122150 Ba\n0.136800 0.229788 0.160659 Ba\n0.863200 0.770212 0.839341 Ba\n0.241985 0.640143 0.877850 Ba\n0.924713 0.756716 0.435163 Ba\n0.323304 0.601764 0.460014 Ba\n0.749490 0.874862 0.623328 Ba\n0.131161 0.733671 0.660603 Ba\n0.527474 0.977188 0.805210 Ba\n0.680164 0.907493 0.034338 Ba\n0.076185 0.745902 0.071486 Ba\n0.381070 0.044906 0.586590 La\n0.182615 0.141660 0.764665 La\n0.857037 0.350919 0.732585 La\n0.625351 0.457790 0.925958 La\n0.462115 0.534658 0.686930 La\n0.537885 0.465342 0.313070 La\n0.374649 0.542210 0.074042 La\n0.142963 0.649081 0.267415 La\n0.817385 0.858340 0.235335 La\n0.618930 0.955094 0.413410 La\n0.772042 0.140736 0.783163 Br\n0.951062 0.154558 0.675458 Br\n0.621228 0.210932 0.918983 Br\n0.742540 0.047977 0.194338 Br\n0.158600 0.014398 0.636006 Br\n0.064745 0.079298 0.872858 Br\n0.653557 0.183444 0.628600 Br\n0.436498 0.179395 0.736963 Br\n0.808478 0.220940 0.474947 Br\n0.580248 0.116434 0.339760 Br\n0.478210 0.118189 0.475510 Br\n0.159901 0.038175 0.488429 Br\n0.358419 0.299472 0.878613 Br\n0.887251 0.185175 0.060957 Br\n0.817251 0.453837 0.854426 Br\n0.550443 0.105462 0.073225 Br\n0.944280 0.429183 0.625961 Br\n0.239629 0.035670 0.093386 Br\n0.396779 0.302046 0.590273 Br\n0.981518 0.381716 0.226634 Br\n0.352471 0.212956 0.263559 Br\n0.657186 0.317117 0.241872 Br\n0.033043 0.116697 0.274855 Br\n0.250033 0.359060 0.710702 Br\n0.702992 0.497862 0.693352 Br\n0.075329 0.354424 0.821829 Br\n0.751797 0.465874 0.405553 Br\n0.566342 0.558106 0.820853 Br\n0.451698 0.394741 0.423369 Br\n0.797789 0.713568 0.969358 Br\n0.472633 0.610875 0.965308 Br\n0.126333 0.318226 0.437063 Br\n0.148417 0.528878 0.984120 Br\n0.851583 0.471122 0.015880 Br\n0.873667 0.681774 0.562937 Br\n0.527367 0.389125 0.034692 Br\n0.202211 0.286432 0.030642 Br\n0.548302 0.605259 0.576631 Br\n0.433658 0.441894 0.179147 Br\n0.248203 0.534126 0.594447 Br\n0.924671 0.645576 0.178171 Br\n0.297008 0.502138 0.306648 Br\n0.749967 0.640940 0.289298 Br\n0.966957 0.883303 0.725145 Br\n0.342814 0.682883 0.758128 Br\n0.647529 0.787044 0.736441 Br\n0.018482 0.618284 0.773366 Br\n0.603221 0.697954 0.409727 Br\n0.760371 0.964330 0.906614 Br\n0.055720 0.570817 0.374039 Br\n0.449557 0.894538 0.926775 Br\n0.182749 0.546163 0.145574 Br\n0.112749 0.814825 0.939043 Br\n0.641581 0.700528 0.121387 Br\n0.840099 0.961825 0.511571 Br\n0.521790 0.881811 0.524490 Br\n0.419752 0.883566 0.660240 Br\n0.191522 0.779060 0.525053 Br\n0.563502 0.820605 0.263037 Br\n0.346443 0.816556 0.371400 Br\n0.935255 0.920702 0.127142 Br\n0.841400 0.985602 0.363994 Br\n0.257460 0.952023 0.805662 Br\n0.378772 0.789068 0.081017 Br\n0.048938 0.845442 0.324542 Br\n0.227958 0.859264 0.216837 Br\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.729669943746642,
"density_atomic": 0.02931027094129316,
"volume": 3207.06690798856,
"volume_molar": 20.546179092175617,
"formula_full": "Ba18 La10 Br66",
"formula_reduced": "Ba9La5Br33",
"formula_anonymous": "A5B9C33",
"energy": -427.47318836,
"energy_per_atom": -4.547587110212766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.22918836,
"band_gap": 2.5467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.117000Z",
"spacegroup": 2
},
{
"id": "mp-770405",
"created_at": "2022-09-04T14:46:31.418594Z",
"structure_string": "Ba2 La2 Br10\n1.0\n4.496574 0.000000 0.000000\n0.000000 8.208502 0.000000\n0.000000 0.823620 14.251458\nBa La Br\n2 2 10\ndirect\n0.750000 0.545343 0.653886 Ba\n0.250000 0.454657 0.346114 Ba\n0.250000 0.955397 0.844073 La\n0.750000 0.044603 0.155927 La\n0.750000 0.956913 0.692746 Br\n0.250000 0.856195 0.062185 Br\n0.250000 0.700077 0.519252 Br\n0.750000 0.686520 0.882728 Br\n0.750000 0.699074 0.252455 Br\n0.250000 0.300926 0.747545 Br\n0.250000 0.313480 0.117272 Br\n0.750000 0.299923 0.480748 Br\n0.750000 0.143805 0.937815 Br\n0.250000 0.043087 0.307254 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.266402099143089,
"density_atomic": 0.026614792532056366,
"volume": 526.0232625573769,
"volume_molar": 22.627043786821158,
"formula_full": "Ba2 La2 Br10",
"formula_reduced": "BaLaBr5",
"formula_anonymous": "ABC5",
"energy": -63.92490409,
"energy_per_atom": -4.5660645778571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.58490409,
"band_gap": 2.7230000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.800000Z",
"spacegroup": 11
},
{
"id": "mp-771981",
"created_at": "2022-09-04T14:44:02.574258Z",
"structure_string": "Ba2 La4 Br16\n1.0\n7.948571 0.000000 0.000000\n0.000000 7.958789 0.000000\n0.000000 6.250053 14.635880\nBa La Br\n2 4 16\ndirect\n0.140126 0.500000 0.250000 Ba\n0.859874 0.500000 0.750000 Ba\n0.751561 0.834734 0.995885 La\n0.751561 0.165266 0.504115 La\n0.248439 0.834734 0.495885 La\n0.248439 0.165266 0.004115 La\n0.336398 0.264966 0.149103 Br\n0.841613 0.470199 0.117125 Br\n0.415553 0.787119 0.087085 Br\n0.970122 0.934005 0.126315 Br\n0.970122 0.065995 0.373685 Br\n0.415553 0.212881 0.412915 Br\n0.841613 0.529801 0.382875 Br\n0.336398 0.735034 0.350897 Br\n0.663602 0.264966 0.649103 Br\n0.158387 0.470199 0.617125 Br\n0.584447 0.787119 0.587085 Br\n0.029878 0.934005 0.626315 Br\n0.029878 0.065995 0.873685 Br\n0.584447 0.212881 0.912915 Br\n0.158387 0.529801 0.882875 Br\n0.663602 0.735034 0.850897 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 3.781962514063802,
"density_atomic": 0.023761168379162124,
"volume": 925.8803964915033,
"volume_molar": 25.34446397543838,
"formula_full": "Ba2 La4 Br16",
"formula_reduced": "BaLa2Br8",
"formula_anonymous": "AB2C8",
"energy": -103.12859964,
"energy_per_atom": -4.68766362,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.58459964,
"band_gap": 3.4682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0800718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.924000Z",
"spacegroup": 13
},
{
"id": "mp-755451",
"created_at": "2022-09-04T14:41:24.907884Z",
"structure_string": "Ba2 La4 Br16\n1.0\n-6.970835 6.970835 4.174085\n6.970835 -6.970835 4.174085\n6.970835 6.970835 -4.174085\nBa La Br\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.583276 0.236502 0.926107 La\n0.763498 0.689605 0.346774 La\n0.342831 0.416724 0.653226 La\n0.310395 0.657169 0.073893 La\n0.244754 0.148115 0.809537 Br\n0.667367 0.456172 0.735100 Br\n0.257194 0.838822 0.923781 Br\n0.161178 0.084959 0.418372 Br\n0.543717 0.024811 0.695350 Br\n0.975189 0.670538 0.518905 Br\n0.067733 0.332633 0.788805 Br\n0.564783 0.755246 0.903361 Br\n0.851885 0.661422 0.096639 Br\n0.543828 0.278928 0.211195 Br\n0.151633 0.456283 0.481095 Br\n0.329462 0.848367 0.304650 Br\n0.666587 0.742806 0.581628 Br\n0.915041 0.333413 0.076219 Br\n0.721072 0.932267 0.264900 Br\n0.338578 0.435217 0.190463 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.3159978798514205,
"density_atomic": 0.02711638520104228,
"volume": 811.3175792750717,
"volume_molar": 22.208493924804277,
"formula_full": "Ba2 La4 Br16",
"formula_reduced": "BaLa2Br8",
"formula_anonymous": "AB2C8",
"energy": -102.51320671,
"energy_per_atom": -4.659691214090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.96920671,
"band_gap": 3.1249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.409000Z",
"spacegroup": 82
}
]
}