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=-chemical_system&page=10267",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10265",
"results": [
{
"id": "mp-755370",
"created_at": "2022-09-04T14:40:59.980592Z",
"structure_string": "Ba2 Nb6 N2 O14\n1.0\n1.937941 10.601165 0.000000\n-1.937941 10.601165 0.000000\n0.000000 0.236267 9.115741\nBa Nb N O\n2 6 2 14\ndirect\n0.982652 0.982652 0.748697 Ba\n0.017238 0.017238 0.247994 Ba\n0.627453 0.627453 0.928245 Nb\n0.241238 0.241238 0.753420 Nb\n0.631987 0.631987 0.557211 Nb\n0.368390 0.368390 0.438312 Nb\n0.759237 0.759237 0.236897 Nb\n0.368167 0.368167 0.059322 Nb\n0.580404 0.580404 0.749809 N\n0.844398 0.844398 0.094553 N\n0.436103 0.436103 0.929461 O\n0.155677 0.155677 0.907857 O\n0.297958 0.297958 0.900761 O\n0.713722 0.713722 0.751669 O\n0.296973 0.296973 0.594125 O\n0.154979 0.154979 0.591947 O\n0.433617 0.433617 0.564826 O\n0.566423 0.566423 0.428940 O\n0.848384 0.848384 0.411409 O\n0.705614 0.705614 0.407842 O\n0.286765 0.286765 0.258080 O\n0.420930 0.420930 0.252167 O\n0.702260 0.702260 0.092696 O\n0.564422 0.564422 0.071855 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"N",
"O"
],
"chemical_system": "Ba-N-Nb-O",
"density": 4.806193305919132,
"density_atomic": 0.064075960307954,
"volume": 374.55544770073135,
"volume_molar": 9.398440118660927,
"formula_full": "Ba2 Nb6 N2 O14",
"formula_reduced": "BaNb3NO7",
"formula_anonymous": "ABC3D7",
"energy": -218.53940878000003,
"energy_per_atom": -9.105808699166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.19940878,
"band_gap": 1.4483,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.682000Z",
"spacegroup": 8
},
{
"id": "mp-776461",
"created_at": "2022-09-04T14:44:09.949671Z",
"structure_string": "Ba2 Nb6 N2 O14\n1.0\n1.947705 10.578695 0.000000\n-1.947705 10.578695 0.000000\n0.000000 0.106963 9.110029\nBa Nb N O\n2 6 2 14\ndirect\n0.986855 0.986855 0.752839 Ba\n0.021267 0.021267 0.248033 Ba\n0.640476 0.640476 0.952459 Nb\n0.244284 0.244284 0.754581 Nb\n0.635317 0.635317 0.560439 Nb\n0.369372 0.369372 0.436295 Nb\n0.762635 0.762635 0.249352 Nb\n0.369553 0.369553 0.071078 Nb\n0.297468 0.297468 0.253215 N\n0.705164 0.705164 0.095204 N\n0.436786 0.436786 0.936609 O\n0.157432 0.157432 0.899483 O\n0.300550 0.300550 0.905179 O\n0.717009 0.717009 0.749323 O\n0.583739 0.583739 0.743621 O\n0.301116 0.301116 0.597649 O\n0.157602 0.157602 0.593168 O\n0.437417 0.437417 0.563176 O\n0.570709 0.570709 0.429546 O\n0.854857 0.854857 0.414546 O\n0.708300 0.708300 0.415159 O\n0.427453 0.427453 0.248143 O\n0.851540 0.851540 0.087009 O\n0.567946 0.567946 0.069199 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"N",
"O"
],
"chemical_system": "Ba-N-Nb-O",
"density": 4.79526179253785,
"density_atomic": 0.0639302218465687,
"volume": 375.409302623719,
"volume_molar": 9.419865262556138,
"formula_full": "Ba2 Nb6 N2 O14",
"formula_reduced": "BaNb3NO7",
"formula_anonymous": "ABC3D7",
"energy": -218.62487678,
"energy_per_atom": -9.109369865833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.28487678,
"band_gap": 1.2963000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.113000Z",
"spacegroup": 8
},
{
"id": "mp-1246466",
"created_at": "2022-09-04T14:45:07.047358Z",
"structure_string": "Ba12 Nb8 N16\n1.0\n6.376426 0.000000 0.000000\n0.000000 11.127839 0.000000\n0.000000 0.000000 10.556579\nBa Nb N\n12 8 16\ndirect\n0.619092 0.158666 0.419728 Ba\n0.880908 0.841334 0.419728 Ba\n0.619092 0.341334 0.080272 Ba\n0.880908 0.658666 0.080272 Ba\n0.380908 0.841334 0.580272 Ba\n0.119092 0.158666 0.580272 Ba\n0.380908 0.658666 0.919728 Ba\n0.119092 0.341334 0.919728 Ba\n0.750000 0.500000 0.402731 Ba\n0.750000 0.000000 0.097269 Ba\n0.250000 0.500000 0.597269 Ba\n0.250000 0.000000 0.902731 Ba\n0.750000 0.500000 0.736394 Nb\n0.750000 0.000000 0.763606 Nb\n0.250000 0.500000 0.263606 Nb\n0.250000 0.000000 0.236394 Nb\n0.636995 0.250000 0.750000 Nb\n0.863005 0.750000 0.750000 Nb\n0.363005 0.750000 0.250000 Nb\n0.136995 0.250000 0.250000 Nb\n0.835016 0.350570 0.637639 N\n0.664984 0.649430 0.637639 N\n0.835016 0.149430 0.862361 N\n0.664984 0.850570 0.862361 N\n0.164984 0.649430 0.362361 N\n0.335016 0.350570 0.362361 N\n0.164984 0.850570 0.137639 N\n0.335016 0.149430 0.137639 N\n0.519202 0.414332 0.831391 N\n0.980798 0.585668 0.831391 N\n0.519202 0.085668 0.668609 N\n0.980798 0.914332 0.668609 N\n0.480798 0.585668 0.168609 N\n0.019202 0.414332 0.168609 N\n0.480798 0.914332 0.331391 N\n0.019202 0.085668 0.331391 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.797707519369612,
"density_atomic": 0.048060816106972805,
"volume": 749.0509507760318,
"volume_molar": 12.530250727736373,
"formula_full": "Ba12 Nb8 N16",
"formula_reduced": "Ba3(NbN2)2",
"formula_anonymous": "A2B3C4",
"energy": -269.31852967000003,
"energy_per_atom": -7.481070268611112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.54252967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0220669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.374000Z",
"spacegroup": 52
},
{
"id": "mp-1245926",
"created_at": "2022-09-04T14:45:06.269777Z",
"structure_string": "Ba6 Nb2 N6\n1.0\n8.382927 0.000036 0.000000\n-4.191435 7.259731 0.000000\n0.000000 0.000000 5.840500\nBa Nb N\n6 2 6\ndirect\n0.891341 0.638145 0.250000 Ba\n0.746804 0.108658 0.250000 Ba\n0.361852 0.253193 0.250000 Ba\n0.108659 0.361855 0.750000 Ba\n0.253196 0.891342 0.750000 Ba\n0.638148 0.746807 0.750000 Ba\n0.666654 0.333329 0.750000 Nb\n0.333346 0.666671 0.250000 Nb\n0.863411 0.591628 0.750000 N\n0.728219 0.136591 0.750000 N\n0.408378 0.271781 0.750000 N\n0.136589 0.408372 0.250000 N\n0.271781 0.863409 0.250000 N\n0.591622 0.728219 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.110055749940623,
"density_atomic": 0.039387708721330926,
"volume": 355.4408330540466,
"volume_molar": 15.289390917879496,
"formula_full": "Ba6 Nb2 N6",
"formula_reduced": "Ba3NbN3",
"formula_anonymous": "AB3C3",
"energy": -93.73654349,
"energy_per_atom": -6.695467392142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.57054349,
"band_gap": 0.5491999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.417000Z",
"spacegroup": 176
},
{
"id": "mp-30001",
"created_at": "2022-09-04T14:45:56.195520Z",
"structure_string": "Ba32 Nb10 N38\n1.0\n11.143843 0.000000 0.000000\n-1.571086 11.496125 0.000000\n-2.911354 -3.972963 13.691112\nBa Nb N\n32 10 38\ndirect\n0.846809 0.337975 0.987292 Ba\n0.153191 0.662025 0.012708 Ba\n0.897169 0.812038 0.138297 Ba\n0.102831 0.187962 0.861703 Ba\n0.013528 0.126364 0.388665 Ba\n0.986472 0.873636 0.611335 Ba\n0.383113 0.124065 0.461535 Ba\n0.616887 0.875935 0.538465 Ba\n0.507721 0.233259 0.923439 Ba\n0.492279 0.766741 0.076561 Ba\n0.340158 0.001234 0.691214 Ba\n0.659842 0.998766 0.308786 Ba\n0.114125 0.841443 0.387461 Ba\n0.885875 0.158557 0.612539 Ba\n0.629232 0.307936 0.720741 Ba\n0.370768 0.692064 0.279259 Ba\n0.219207 0.380865 0.358723 Ba\n0.780793 0.619135 0.641277 Ba\n0.914472 0.514236 0.395806 Ba\n0.085528 0.485764 0.604194 Ba\n0.370521 0.490107 0.866310 Ba\n0.629479 0.509893 0.133690 Ba\n0.684330 0.004314 0.009327 Ba\n0.315670 0.995686 0.990673 Ba\n0.046385 0.151670 0.117594 Ba\n0.953615 0.848330 0.882406 Ba\n0.531206 0.775009 0.784628 Ba\n0.468794 0.224991 0.215372 Ba\n0.438542 0.469410 0.609950 Ba\n0.561458 0.530590 0.390050 Ba\n0.046293 0.539915 0.201230 Ba\n0.953707 0.460085 0.798770 Ba\n0.795805 0.238570 0.220911 Nb\n0.204195 0.761430 0.779089 Nb\n0.315242 0.710087 0.527047 Nb\n0.684758 0.289913 0.472953 Nb\n0.716021 0.596630 0.915349 Nb\n0.283979 0.403370 0.084651 Nb\n0.215766 0.246051 0.645199 Nb\n0.784234 0.753949 0.354801 Nb\n0.771832 0.059599 0.806037 Nb\n0.228168 0.940401 0.193963 Nb\n0.280768 0.723784 0.661620 N\n0.719232 0.276216 0.338380 N\n0.819174 0.071496 0.192663 N\n0.180826 0.928504 0.807337 N\n0.964759 0.336051 0.250555 N\n0.035241 0.663949 0.749445 N\n0.674418 0.253276 0.105592 N\n0.325582 0.746724 0.894408 N\n0.351664 0.870706 0.509996 N\n0.648336 0.129294 0.490004 N\n0.172717 0.612431 0.417568 N\n0.827283 0.387569 0.582432 N\n0.473895 0.653252 0.528259 N\n0.526105 0.346748 0.471741 N\n0.897488 0.606513 0.961030 N\n0.102512 0.393487 0.038970 N\n0.653672 0.572414 0.771715 N\n0.346328 0.427586 0.228285 N\n0.631547 0.450213 0.942073 N\n0.368453 0.549787 0.057927 N\n0.679598 0.751865 0.986989 N\n0.320402 0.248135 0.013011 N\n0.209838 0.313946 0.530889 N\n0.790162 0.686054 0.469111 N\n0.863645 0.650396 0.263373 N\n0.136355 0.349604 0.736627 N\n0.390508 0.253743 0.712396 N\n0.609492 0.746257 0.287604 N\n0.124816 0.078742 0.599757 N\n0.875184 0.921258 0.400243 N\n0.171045 0.777096 0.210170 N\n0.828955 0.222904 0.789830 N\n0.595971 0.029893 0.816277 N\n0.404029 0.970107 0.183723 N\n0.874065 0.066855 0.936076 N\n0.125935 0.933145 0.063924 N\n0.189298 0.070263 0.294618 N\n0.810702 0.929737 0.705382 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.543816440321997,
"density_atomic": 0.04561049667796204,
"volume": 1753.9822152091185,
"volume_molar": 13.203409738157406,
"formula_full": "Ba32 Nb10 N38",
"formula_reduced": "Ba16Nb5N19",
"formula_anonymous": "A5B16C19",
"energy": -560.69803122,
"energy_per_atom": -7.0087253902499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.98003122,
"band_gap": 1.6979000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000105,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.585000Z",
"spacegroup": 2
},
{
"id": "mp-541765",
"created_at": "2022-09-04T14:39:26.890895Z",
"structure_string": "Ba18 Nb4 N24\n1.0\n8.163406 0.000000 0.000000\n0.332099 9.828868 0.000000\n0.946418 2.952984 12.507873\nBa Nb N\n18 4 24\ndirect\n0.494226 0.337338 0.415562 Ba\n0.505774 0.662662 0.584438 Ba\n0.466913 0.620965 0.126316 Ba\n0.533087 0.379035 0.873684 Ba\n0.032827 0.252030 0.373166 Ba\n0.967173 0.747970 0.626834 Ba\n0.258518 0.018866 0.002674 Ba\n0.741482 0.981134 0.997326 Ba\n0.170131 0.587766 0.380253 Ba\n0.829869 0.412234 0.619747 Ba\n0.458768 0.921839 0.265398 Ba\n0.541232 0.078161 0.734602 Ba\n0.013486 0.065768 0.734336 Ba\n0.986514 0.934232 0.265664 Ba\n0.011887 0.380492 0.891411 Ba\n0.988113 0.619508 0.108589 Ba\n0.266560 0.701078 0.849475 Ba\n0.733440 0.298922 0.150525 Ba\n0.267300 0.301281 0.121630 Nb\n0.732700 0.698719 0.878370 Nb\n0.269111 0.362494 0.660736 Nb\n0.730889 0.637506 0.339264 Nb\n0.198146 0.544516 0.696309 N\n0.801854 0.455484 0.303691 N\n0.283121 0.373931 0.253447 N\n0.716879 0.626069 0.746553 N\n0.059072 0.199733 0.125236 N\n0.940928 0.800267 0.874764 N\n0.217008 0.806014 0.178073 N\n0.782992 0.193986 0.821927 N\n0.144222 0.322798 0.544397 N\n0.855778 0.677202 0.455603 N\n0.246952 0.207021 0.790561 N\n0.753048 0.792979 0.209439 N\n0.495781 0.631735 0.382178 N\n0.504219 0.368265 0.617822 N\n0.263912 0.469444 0.003242 N\n0.736088 0.530556 0.996758 N\n0.455716 0.174398 0.089447 N\n0.544284 0.825602 0.910553 N\n0.212754 0.958416 0.443383 N\n0.787246 0.041584 0.556617 N\n0.314323 0.922388 0.616445 N\n0.685677 0.077612 0.383555 N\n0.265778 0.942170 0.529228 N\n0.734222 0.057830 0.470772 N\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.261058147630984,
"density_atomic": 0.04583523579046873,
"volume": 1003.5947062710547,
"volume_molar": 13.138670841641623,
"formula_full": "Ba18 Nb4 N24",
"formula_reduced": "Ba9(NbN6)2",
"formula_anonymous": "A2B9C12",
"energy": -315.42728789,
"energy_per_atom": -6.857114954130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.76328789,
"band_gap": 1.2611,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.390000Z",
"spacegroup": 2
},
{
"id": "mp-1029502",
"created_at": "2022-09-04T14:43:19.195103Z",
"structure_string": "Ba12 Nb24 N48\n1.0\n11.255823 0.000000 0.000000\n0.000000 11.255823 0.000000\n0.000000 0.000000 11.255823\nBa Nb N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.120664 0.879336 0.379336 Ba\n0.879336 0.379336 0.120664 Ba\n0.379336 0.120664 0.879336 Ba\n0.620664 0.620664 0.620664 Ba\n0.879336 0.120664 0.620664 Ba\n0.120664 0.620664 0.879336 Ba\n0.620664 0.879336 0.120664 Ba\n0.379336 0.379336 0.379336 Ba\n0.394783 0.709682 0.348675 Nb\n0.605217 0.209682 0.151325 Nb\n0.105217 0.290318 0.848675 Nb\n0.894783 0.790318 0.651325 Nb\n0.348675 0.394783 0.709682 Nb\n0.151325 0.605217 0.209682 Nb\n0.848675 0.105217 0.290318 Nb\n0.651325 0.894783 0.790318 Nb\n0.709682 0.348675 0.394783 Nb\n0.209682 0.151325 0.605217 Nb\n0.290318 0.848675 0.105217 Nb\n0.790318 0.651325 0.894783 Nb\n0.605217 0.290318 0.651325 Nb\n0.394783 0.790318 0.848675 Nb\n0.894783 0.709682 0.151325 Nb\n0.105217 0.209682 0.348675 Nb\n0.651325 0.605217 0.290318 Nb\n0.848675 0.394783 0.790318 Nb\n0.151325 0.894783 0.709682 Nb\n0.348675 0.105217 0.209682 Nb\n0.290318 0.651325 0.605217 Nb\n0.790318 0.848675 0.394783 Nb\n0.709682 0.151325 0.894783 Nb\n0.209682 0.348675 0.105217 Nb\n0.358722 0.863162 0.265563 N\n0.641278 0.363162 0.234437 N\n0.141278 0.136838 0.765563 N\n0.858722 0.636838 0.734437 N\n0.265563 0.358722 0.863162 N\n0.234437 0.641278 0.363162 N\n0.765563 0.141278 0.136838 N\n0.734437 0.858722 0.636838 N\n0.863162 0.265563 0.358722 N\n0.363162 0.234437 0.641278 N\n0.136838 0.765563 0.141278 N\n0.636838 0.734437 0.858722 N\n0.641278 0.136838 0.734437 N\n0.358722 0.636838 0.765563 N\n0.858722 0.863162 0.234437 N\n0.141278 0.363162 0.265563 N\n0.734437 0.641278 0.136838 N\n0.765563 0.358722 0.636838 N\n0.234437 0.858722 0.863162 N\n0.265563 0.141278 0.363162 N\n0.136838 0.734437 0.641278 N\n0.636838 0.765563 0.358722 N\n0.863162 0.234437 0.858722 N\n0.363162 0.265563 0.141278 N\n0.421037 0.731842 0.517826 N\n0.578963 0.231842 0.982174 N\n0.078963 0.268158 0.017826 N\n0.921037 0.768158 0.482174 N\n0.517826 0.421037 0.731842 N\n0.982174 0.578963 0.231842 N\n0.017826 0.078963 0.268158 N\n0.482174 0.921037 0.768158 N\n0.731842 0.517826 0.421037 N\n0.231842 0.982174 0.578963 N\n0.268158 0.017826 0.078963 N\n0.768158 0.482174 0.921037 N\n0.578963 0.268158 0.482174 N\n0.421037 0.768158 0.017826 N\n0.921037 0.731842 0.982174 N\n0.078963 0.231842 0.517826 N\n0.482174 0.578963 0.268158 N\n0.017826 0.421037 0.768158 N\n0.982174 0.921037 0.731842 N\n0.517826 0.078963 0.231842 N\n0.268158 0.482174 0.578963 N\n0.768158 0.017826 0.421037 N\n0.731842 0.982174 0.921037 N\n0.231842 0.517826 0.078963 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.298203151037149,
"density_atomic": 0.058904370715479826,
"volume": 1426.0401898822959,
"volume_molar": 10.223588991533706,
"formula_full": "Ba12 Nb24 N48",
"formula_reduced": "Ba(NbN2)2",
"formula_anonymous": "AB2C4",
"energy": -758.5034912699999,
"energy_per_atom": -9.029803467499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -741.17549127,
"band_gap": 3.1312,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.814000Z",
"spacegroup": 205
},
{
"id": "mp-1246866",
"created_at": "2022-09-04T14:45:28.157868Z",
"structure_string": "Ba6 Nb6 N10\n1.0\n6.077883 -0.439509 -0.044580\n-1.214233 8.372279 -0.215272\n-1.969669 -3.441741 8.409378\nBa Nb N\n6 6 10\ndirect\n0.760175 0.438250 0.606148 Ba\n0.239825 0.561750 0.393852 Ba\n0.640323 0.823499 0.909760 Ba\n0.359677 0.176501 0.090240 Ba\n0.699042 0.692523 0.256256 Ba\n0.300958 0.307477 0.743744 Ba\n0.893154 0.310532 0.968159 Nb\n0.106846 0.689468 0.031841 Nb\n0.663797 0.998323 0.632933 Nb\n0.336203 0.001677 0.367067 Nb\n0.078281 0.878056 0.696115 Nb\n0.921719 0.121944 0.303885 Nb\n0.993981 0.098465 0.819215 N\n0.006019 0.901535 0.180785 N\n0.723704 0.754200 0.573618 N\n0.276296 0.245800 0.426382 N\n0.770790 0.507303 0.936402 N\n0.229210 0.492697 0.063598 N\n0.274065 0.929937 0.548463 N\n0.725935 0.070063 0.451537 N\n0.153564 0.760252 0.849608 N\n0.846436 0.239748 0.150392 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 6.046777261779534,
"density_atomic": 0.05265443264757766,
"volume": 417.8185746914908,
"volume_molar": 11.437101222430597,
"formula_full": "Ba6 Nb6 N10",
"formula_reduced": "Ba3Nb3N5",
"formula_anonymous": "A3B3C5",
"energy": -175.78423826000002,
"energy_per_atom": -7.990192648181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.17423826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.609000Z",
"spacegroup": 2
},
{
"id": "mp-1246053",
"created_at": "2022-09-04T14:41:59.516381Z",
"structure_string": "Ba6 Nb4 N8\n1.0\n9.713573 2.111599 1.522221\n-5.328726 6.809469 0.000000\n0.989035 0.773966 6.121323\nBa Nb N\n6 4 8\ndirect\n0.277808 0.984025 0.088433 Ba\n0.722192 0.706217 0.411567 Ba\n0.722192 0.015975 0.911567 Ba\n0.277808 0.293783 0.588433 Ba\n0.000000 0.719676 0.750000 Ba\n0.000000 0.280324 0.250000 Ba\n0.571036 0.177533 0.523771 Nb\n0.428964 0.606496 0.976229 Nb\n0.428964 0.822467 0.476229 Nb\n0.571036 0.393504 0.023771 Nb\n0.338692 0.988149 0.613599 N\n0.661308 0.649457 0.886401 N\n0.661308 0.011851 0.386401 N\n0.338692 0.350543 0.113599 N\n0.596098 0.222795 0.820509 N\n0.403902 0.626697 0.679491 N\n0.403902 0.777205 0.179491 N\n0.596098 0.373303 0.320509 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 4.74892001078173,
"density_atomic": 0.0393667618765495,
"volume": 457.2385215844352,
"volume_molar": 15.297526321532041,
"formula_full": "Ba6 Nb4 N8",
"formula_reduced": "Ba3(NbN2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.26877449,
"energy_per_atom": -7.514931916111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.38077449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0657023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.519000Z",
"spacegroup": 15
},
{
"id": "mp-17024",
"created_at": "2022-09-04T14:39:48.911076Z",
"structure_string": "Ba8 Nb4 N12\n1.0\n5.976203 3.126336 0.000000\n-5.976203 3.126336 0.000000\n0.000000 0.305129 13.378318\nBa Nb N\n8 4 12\ndirect\n0.051214 0.447230 0.142257 Ba\n0.447230 0.051214 0.642257 Ba\n0.948786 0.552770 0.857743 Ba\n0.552770 0.948786 0.357743 Ba\n0.127681 0.354007 0.577213 Ba\n0.645993 0.872319 0.922787 Ba\n0.872319 0.645993 0.422787 Ba\n0.354007 0.127681 0.077213 Ba\n0.258181 0.263912 0.334111 Nb\n0.741819 0.736088 0.665889 Nb\n0.736088 0.741819 0.165889 Nb\n0.263912 0.258181 0.834111 Nb\n0.132717 0.312038 0.950966 N\n0.687962 0.867283 0.549034 N\n0.867283 0.687962 0.049034 N\n0.312038 0.132717 0.450966 N\n0.994938 0.005062 0.750000 N\n0.005062 0.994938 0.250000 N\n0.435861 0.564139 0.750000 N\n0.528481 0.843394 0.128041 N\n0.843394 0.528481 0.628041 N\n0.471519 0.156606 0.871959 N\n0.156606 0.471519 0.371959 N\n0.564139 0.435861 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"N"
],
"chemical_system": "Ba-N-Nb",
"density": 5.4419661510393755,
"density_atomic": 0.048008566498149434,
"volume": 499.9107815669755,
"volume_molar": 12.54388789182475,
"formula_full": "Ba8 Nb4 N12",
"formula_reduced": "Ba2NbN3",
"formula_anonymous": "AB2C3",
"energy": -183.60127316,
"energy_per_atom": -7.6500530483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.26927316,
"band_gap": 1.9548,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.280000Z",
"spacegroup": 15
},
{
"id": "mp-1245803",
"created_at": "2022-09-04T14:39:31.916863Z",
"structure_string": "Ba2 Na2 N2\n1.0\n4.054435 0.000000 0.000000\n-2.027217 3.511246 0.000000\n0.000000 0.000000 11.282045\nBa Na N\n2 2 2\ndirect\n0.000000 0.000001 0.511045 Ba\n0.000000 0.999999 0.011045 Ba\n0.666668 0.333335 0.716182 Na\n0.333332 0.666665 0.216182 Na\n0.333334 0.666667 0.617412 N\n0.666666 0.333333 0.117412 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Na",
"N"
],
"chemical_system": "Ba-N-Na",
"density": 3.6045871167165693,
"density_atomic": 0.037356985428940954,
"volume": 160.61253152808524,
"volume_molar": 16.120521211367787,
"formula_full": "Ba2 Na2 N2",
"formula_reduced": "BaNaN",
"formula_anonymous": "ABC",
"energy": -24.096999500000003,
"energy_per_atom": -4.016166583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.3749995,
"band_gap": 0.5161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.549000Z",
"spacegroup": 186
},
{
"id": "mp-1245807",
"created_at": "2022-09-04T14:42:28.388504Z",
"structure_string": "Ba4 Na4 N4\n1.0\n9.873539 0.000000 0.000000\n0.000000 4.336284 0.000000\n0.000000 0.000000 6.513544\nBa Na N\n4 4 4\ndirect\n0.653389 0.250000 0.468598 Ba\n0.153389 0.250000 0.031402 Ba\n0.346611 0.750000 0.531402 Ba\n0.846611 0.750000 0.968598 Ba\n0.562351 0.250000 0.930537 Na\n0.062351 0.250000 0.569463 Na\n0.437649 0.750000 0.069463 Na\n0.937649 0.750000 0.430537 Na\n0.898334 0.250000 0.241074 N\n0.398334 0.250000 0.258926 N\n0.101666 0.750000 0.758926 N\n0.601666 0.750000 0.741074 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Na",
"N"
],
"chemical_system": "Ba-N-Na",
"density": 4.1519970275716345,
"density_atomic": 0.0430301966460132,
"volume": 278.87392889969084,
"volume_molar": 13.995150451068085,
"formula_full": "Ba4 Na4 N4",
"formula_reduced": "BaNaN",
"formula_anonymous": "ABC",
"energy": -48.5558738,
"energy_per_atom": -4.046322816666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.1118738,
"band_gap": 0.6228000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.700000Z",
"spacegroup": 62
}
]
}