HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=162",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=160",
"results": [
{
"id": "jvasp-96805",
"created_at": "2022-09-04T14:35:59.668193Z",
"updated_at": "2022-09-04T14:35:59.668225Z",
"structure_string": "La8 S6 N2 Cl6\n1.0\n9.432919 0.000000 0.000000\n-4.716459 8.169147 0.000000\n0.000000 0.000000 7.000642\nLa S N Cl\n8 6 2 6\ndirect\n0.200473 0.400946 0.250753 La\n0.200473 0.799527 0.250753 La\n0.333333 0.666667 0.710576 La\n0.799527 0.200473 0.750753 La\n0.400946 0.200473 0.750753 La\n0.799527 0.599054 0.750753 La\n0.599054 0.799527 0.250753 La\n0.666667 0.333333 0.210577 La\n0.061371 0.530686 0.970309 S\n0.938629 0.469314 0.470309 S\n0.530686 0.469314 0.470309 S\n0.530686 0.061371 0.470309 S\n0.469314 0.938629 0.970309 S\n0.469314 0.530686 0.970309 S\n0.333333 0.666667 0.366189 N\n0.666667 0.333333 0.866189 N\n0.869496 0.738993 0.143248 Cl\n0.130504 0.869497 0.643248 Cl\n0.869496 0.130504 0.143248 Cl\n0.130504 0.261008 0.643248 Cl\n0.261007 0.130504 0.143248 Cl\n0.738993 0.869497 0.643248 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"La",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-La-N-S",
"density": 4.7537726496458195,
"density_atomic": 0.04078138728771675,
"volume": 539.461785465703,
"volume_molar": 14.766885485069935,
"formula_full": "La8 S6 N2 Cl6",
"formula_reduced": "La4S3NCl3",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 1.837507768409091,
"spacegroup": 186
},
{
"id": "jvasp-25609",
"created_at": "2022-09-04T14:37:49.181872Z",
"updated_at": "2022-09-04T14:37:49.181901Z",
"structure_string": "K12 P4 O16\n1.0\n5.947520 0.000000 0.000000\n-0.000000 8.084114 0.000000\n0.000000 0.000000 11.217176\nK P O\n12 4 16\ndirect\n0.804618 0.492505 0.644499 K\n0.195382 0.992504 0.355501 K\n0.304618 0.507495 0.855502 K\n0.138212 0.250000 0.070049 K\n0.638212 0.750000 0.429951 K\n0.861788 0.750000 0.929952 K\n0.304618 0.992504 0.855502 K\n0.361788 0.250000 0.570049 K\n0.695382 0.492505 0.144499 K\n0.195382 0.507495 0.355501 K\n0.804618 0.007495 0.644499 K\n0.695382 0.007495 0.144499 K\n0.218316 0.750000 0.615034 P\n0.281684 0.750000 0.115034 P\n0.781684 0.250000 0.384966 P\n0.718316 0.250000 0.884966 P\n0.947422 0.250000 0.493504 O\n0.367256 0.591546 0.610638 O\n0.867256 0.091547 0.889363 O\n0.552577 0.250000 0.993504 O\n0.924456 0.250000 0.268138 O\n0.632743 0.408453 0.389362 O\n0.447422 0.750000 0.006496 O\n0.367256 0.908453 0.610638 O\n0.132744 0.591546 0.110638 O\n0.867256 0.408453 0.889363 O\n0.132744 0.908453 0.110638 O\n0.632743 0.091547 0.389362 O\n0.052577 0.750000 0.506496 O\n0.075544 0.750000 0.731862 O\n0.575544 0.250000 0.768138 O\n0.424456 0.750000 0.231862 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.6141962445563136,
"density_atomic": 0.059333245391288675,
"volume": 539.3266420700164,
"volume_molar": 10.149690481761802,
"formula_full": "K12 P4 O16",
"formula_reduced": "K3PO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.1373241875,
"spacegroup": 62
},
{
"id": "jvasp-91322",
"created_at": "2022-09-04T14:36:10.846656Z",
"updated_at": "2022-09-04T14:36:10.846683Z",
"structure_string": "Na4 Ca2 V8 O24\n1.0\n4.962611 0.000000 -0.000000\n-0.000000 10.423553 0.000000\n-0.000000 -0.000000 10.423553\nNa Ca V O\n4 2 8 24\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.250000 0.250000 Ca\n0.500000 0.750000 0.750000 Ca\n0.000000 0.027165 0.750000 V\n0.000000 0.527165 0.250000 V\n0.000000 0.250000 0.972835 V\n0.000000 0.972835 0.250000 V\n0.000000 0.472835 0.750000 V\n0.000000 0.750000 0.472835 V\n0.000000 0.250000 0.527165 V\n0.000000 0.750000 0.027165 V\n0.846273 0.870692 0.370692 O\n0.242126 0.438815 0.182010 O\n0.242126 0.182010 0.061185 O\n0.846273 0.129308 0.870692 O\n0.846273 0.370692 0.629308 O\n0.242126 0.561185 0.682010 O\n0.153727 0.370692 0.870692 O\n0.242126 0.938815 0.817989 O\n0.242126 0.682010 0.938815 O\n0.242126 0.817989 0.561185 O\n0.757874 0.682010 0.561185 O\n0.757874 0.938815 0.682010 O\n0.757874 0.561185 0.817989 O\n0.757874 0.817989 0.938815 O\n0.757874 0.438815 0.317989 O\n0.757874 0.061185 0.182010 O\n0.757874 0.317989 0.061185 O\n0.757874 0.182010 0.438815 O\n0.242126 0.317989 0.438815 O\n0.242126 0.061185 0.317989 O\n0.153727 0.629308 0.370692 O\n0.153727 0.129308 0.629308 O\n0.153727 0.870692 0.129308 O\n0.846273 0.629308 0.129308 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-Na-O-V",
"density": 2.9676919886979394,
"density_atomic": 0.07047609053881512,
"volume": 539.1899537768951,
"volume_molar": 8.544941573743042,
"formula_full": "Na4 Ca2 V8 O24",
"formula_reduced": "Na2CaV4O12",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.8160698536842106,
"spacegroup": 125
},
{
"id": "jvasp-5071",
"created_at": "2022-09-04T14:36:45.932767Z",
"updated_at": "2022-09-04T14:36:45.932777Z",
"structure_string": "Ba2 In4 Te8\n1.0\n7.068653 0.083794 0.000000\n-3.437405 6.177146 0.000000\n0.000000 0.000000 12.265475\nBa In Te\n2 4 8\ndirect\n0.500000 0.500000 0.250000 Ba\n0.500000 0.500000 0.750000 Ba\n0.239498 0.764337 0.500000 In\n0.760503 0.235663 0.500000 In\n0.235664 0.760503 0.000000 In\n0.764337 0.239497 0.000000 In\n0.500000 -0.000000 0.319657 Te\n0.000001 0.500000 0.180343 Te\n0.662522 0.802317 0.000000 Te\n0.337479 0.197683 0.000000 Te\n0.802317 0.662521 0.500000 Te\n0.197683 0.337479 0.500000 Te\n0.500000 -0.000000 0.680343 Te\n0.000001 0.500000 0.819657 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"In",
"Te"
],
"chemical_system": "Ba-In-Te",
"density": 5.404979558848065,
"density_atomic": 0.025969505670615154,
"volume": 539.0938194037782,
"volume_molar": 23.189277594968367,
"formula_full": "Ba2 In4 Te8",
"formula_reduced": "Ba(InTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3927261857142855,
"spacegroup": 66
},
{
"id": "jvasp-98426",
"created_at": "2022-09-04T14:36:10.983796Z",
"updated_at": "2022-09-04T14:36:10.983807Z",
"structure_string": "K2 B10 H16 O24\n1.0\n11.007103 0.000000 0.000000\n0.000000 5.600404 4.371906\n0.000000 -5.600404 4.371906\nK B H O\n2 10 16 24\ndirect\n0.500000 0.487362 0.487362 K\n0.000000 0.987362 0.987362 K\n0.206978 0.433900 0.547832 B\n0.793022 0.547832 0.433900 B\n0.706977 0.047832 0.933900 B\n0.191630 0.393330 0.203793 B\n0.293022 0.933900 0.047832 B\n0.308369 0.893331 0.703793 B\n0.691630 0.703793 0.893331 B\n0.000000 0.393995 0.393995 B\n0.500000 0.893995 0.893995 B\n0.808369 0.203793 0.393330 B\n0.341956 0.395680 0.050018 H\n0.252351 0.443896 0.824635 H\n0.747649 0.824635 0.443896 H\n0.752350 0.324636 0.943895 H\n0.158044 0.895680 0.550019 H\n0.841955 0.550019 0.895680 H\n0.658044 0.050018 0.395680 H\n0.247649 0.943895 0.324636 H\n0.024131 0.509164 0.799312 H\n0.524131 0.299312 0.009164 H\n0.475869 0.009164 0.299312 H\n0.988067 0.022242 0.501985 H\n0.011933 0.501985 0.022242 H\n0.511932 0.522241 0.001985 H\n0.488067 0.001985 0.522241 H\n0.975869 0.799312 0.509164 H\n0.249589 0.880436 0.531580 O\n0.749589 0.031580 0.380435 O\n0.250411 0.380435 0.031580 O\n0.785534 0.200115 0.961961 O\n0.285534 0.461961 0.700115 O\n0.714465 0.700115 0.461961 O\n0.750411 0.531580 0.880436 O\n0.514342 0.072934 0.425410 O\n0.485658 0.425410 0.072934 O\n0.214465 0.961961 0.200115 O\n0.262110 0.419933 0.369268 O\n0.083320 0.423033 0.562832 O\n0.237890 0.919934 0.869268 O\n0.762110 0.869268 0.919934 O\n0.916679 0.562832 0.423033 O\n0.416680 0.923033 0.062833 O\n0.583320 0.062833 0.923033 O\n0.067723 0.380344 0.210019 O\n0.932277 0.210019 0.380344 O\n0.432277 0.880345 0.710020 O\n0.567723 0.710020 0.880345 O\n0.985658 0.572934 0.925411 O\n0.737890 0.369268 0.419933 O\n0.014342 0.925411 0.572934 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 1.8066087500644807,
"density_atomic": 0.09647396871469946,
"volume": 539.0055026530375,
"volume_molar": 6.242244244982971,
"formula_full": "K2 B10 H16 O24",
"formula_reduced": "KB5(H2O3)4",
"formula_anonymous": "AB5C8D12",
"energy_above_hull": 3.4212478044871792,
"spacegroup": 41
},
{
"id": "jvasp-22884",
"created_at": "2022-09-04T14:37:48.308782Z",
"updated_at": "2022-09-04T14:37:48.308805Z",
"structure_string": "Tb8 Si8 O28\n1.0\n6.672560 0.003410 0.016929\n-0.213838 6.688071 -0.005239\n-0.225415 -0.914834 12.073480\nTb Si O\n8 8 28\ndirect\n0.675724 0.173114 0.890618 Tb\n0.324276 0.826887 0.109382 Tb\n0.370485 0.220626 0.632579 Tb\n0.629516 0.779374 0.367421 Tb\n0.882786 0.909684 0.640295 Tb\n0.117215 0.090317 0.359705 Tb\n0.951007 0.673151 0.884110 Tb\n0.048994 0.326849 0.115890 Tb\n0.843621 0.850446 0.115839 Si\n0.510875 0.333359 0.173918 Si\n0.489125 0.666642 0.826082 Si\n0.156379 0.149554 0.884161 Si\n0.376264 0.725561 0.595736 Si\n0.857314 0.375071 0.618223 Si\n0.142687 0.624930 0.381777 Si\n0.623737 0.274440 0.404264 Si\n0.713500 0.427607 0.509586 O\n0.354283 0.488155 0.125239 O\n0.645718 0.511846 0.874761 O\n0.379320 0.138757 0.212260 O\n0.620680 0.861244 0.787740 O\n0.301535 0.709502 0.907494 O\n0.600012 0.430890 0.303930 O\n0.399988 0.569111 0.696070 O\n0.416300 0.171606 0.446348 O\n0.583700 0.828394 0.553652 O\n0.286500 0.572393 0.490414 O\n0.698465 0.290499 0.092506 O\n0.713619 0.219767 0.686007 O\n0.648708 0.789877 0.185587 O\n0.037856 0.228519 0.572973 O\n0.962144 0.771482 0.427027 O\n0.928527 0.583288 0.687405 O\n0.071473 0.416712 0.312595 O\n0.770367 0.914688 0.995060 O\n0.229634 0.085312 0.004940 O\n0.773408 0.094162 0.376476 O\n0.351292 0.210123 0.814413 O\n-0.002028 0.664806 0.082376 O\n0.002029 0.335194 0.917624 O\n0.998023 0.011454 0.186059 O\n0.001977 0.988546 0.813941 O\n0.286381 0.780234 0.313993 O\n0.226593 0.905838 0.623524 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tb",
"Si",
"O"
],
"chemical_system": "O-Si-Tb",
"density": 5.991431565427431,
"density_atomic": 0.08166242713218771,
"volume": 538.8034809298136,
"volume_molar": 7.374432736675712,
"formula_full": "Tb8 Si8 O28",
"formula_reduced": "Tb2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.5486825909090904,
"spacegroup": 2
},
{
"id": "jvasp-22927",
"created_at": "2022-09-04T14:37:32.463969Z",
"updated_at": "2022-09-04T14:37:32.463992Z",
"structure_string": "Ca10 P6 Se1 O24\n1.0\n4.763639 -8.250864 0.000000\n4.763639 8.250864 -0.000000\n-0.000000 -0.000000 6.853585\nCa P Se O\n10 6 1 24\ndirect\n0.247993 0.262297 0.751316 Ca\n0.985697 0.247993 0.248685 Ca\n0.262297 0.014304 0.248685 Ca\n0.752007 0.737703 0.248685 Ca\n0.014304 0.752007 0.751316 Ca\n0.666667 0.333333 0.511642 Ca\n0.333333 0.666667 0.488359 Ca\n0.666667 0.333333 0.019929 Ca\n0.333333 0.666667 0.980071 Ca\n0.737703 0.985697 0.751316 Ca\n0.600367 0.971743 0.249223 P\n0.628624 0.600367 0.750778 P\n0.971743 0.371377 0.750778 P\n0.371376 0.399633 0.249223 P\n0.028257 0.628624 0.249223 P\n0.399633 0.028257 0.750778 P\n0.000000 0.000000 0.500000 Se\n0.764623 0.694801 0.903264 O\n0.291842 0.390672 0.448704 O\n0.390672 0.098830 0.551296 O\n0.901170 0.291842 0.551296 O\n0.708158 0.609328 0.551296 O\n0.694802 0.930178 0.096737 O\n0.069823 0.764623 0.096737 O\n0.235377 0.305199 0.096737 O\n0.305199 0.069823 0.903264 O\n0.930177 0.235378 0.903264 O\n0.416370 0.885062 0.197120 O\n0.483361 0.324999 0.254708 O\n0.468692 0.583631 0.197120 O\n0.583630 0.114939 0.802881 O\n0.885062 0.468692 0.802881 O\n0.531308 0.416370 0.802881 O\n0.675002 0.158363 0.254708 O\n0.841637 0.516639 0.254708 O\n0.098830 0.708158 0.448704 O\n0.324999 0.841637 0.745292 O\n0.158363 0.483361 0.745292 O\n0.516639 0.675002 0.745292 O\n0.114939 0.531308 0.197120 O\n0.609328 0.901170 0.448704 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Ca",
"P",
"Se",
"O"
],
"chemical_system": "Ca-O-P-Se",
"density": 3.234995492736705,
"density_atomic": 0.07610230077558938,
"volume": 538.7484948832347,
"volume_molar": 7.913217732743852,
"formula_full": "Ca10 P6 Se1 O24",
"formula_reduced": "Ca10P6SeO24",
"formula_anonymous": "AB6C10D24",
"energy_above_hull": 2.229245477235773,
"spacegroup": 147
},
{
"id": "jvasp-98489",
"created_at": "2022-09-04T14:36:18.721729Z",
"updated_at": "2022-09-04T14:36:18.721751Z",
"structure_string": "Tc8 O28\n1.0\n5.469602 -0.000000 0.000000\n-0.000000 7.146211 0.000000\n0.000000 0.000000 13.777176\nTc O\n8 28\ndirect\n0.798866 0.982868 0.891718 Tc\n0.798866 0.482868 0.608282 Tc\n0.298866 0.517132 0.891718 Tc\n0.701134 0.982868 0.391718 Tc\n0.298866 0.017132 0.608282 Tc\n0.201134 0.517132 0.391718 Tc\n0.701134 0.482868 0.108282 Tc\n0.201134 0.017132 0.108282 Tc\n0.935869 0.556394 0.710979 O\n0.198913 0.739564 0.876914 O\n0.564130 0.056394 0.289021 O\n0.064130 0.943605 0.210979 O\n0.064130 0.443606 0.289021 O\n0.564130 0.556394 0.210979 O\n0.435870 0.943605 0.710979 O\n0.935869 0.056394 0.789021 O\n0.698913 0.260435 0.623086 O\n0.435870 0.443606 0.789021 O\n0.551807 0.620237 0.586854 O\n0.301087 0.739564 0.376914 O\n0.051807 0.379763 0.913146 O\n0.948192 0.120237 0.413146 O\n0.448193 0.879763 0.086854 O\n0.448193 0.379763 0.413146 O\n0.948192 0.620237 0.086854 O\n0.051807 0.879763 0.586854 O\n0.301087 0.239565 0.123086 O\n0.551807 0.120237 0.913146 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.698913 0.760435 0.876914 O\n0.198913 0.239565 0.623086 O\n0.801087 0.260435 0.123086 O\n0.000000 0.000000 0.000000 O\n0.801087 0.760435 0.376914 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Tc",
"O"
],
"chemical_system": "O-Tc",
"density": 3.7989372131366386,
"density_atomic": 0.06685143492033109,
"volume": 538.5075136068853,
"volume_molar": 9.00824457571744,
"formula_full": "Tc8 O28",
"formula_reduced": "Tc2O7",
"formula_anonymous": "A2B7",
"energy_above_hull": 3.490059722222222,
"spacegroup": 61
},
{
"id": "jvasp-42667",
"created_at": "2022-09-04T14:36:02.622331Z",
"updated_at": "2022-09-04T14:36:02.622353Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n-5.322737 5.313168 4.760115\n5.322737 -5.313168 4.760115\n5.322737 5.313168 -4.760115\nSr Ca I\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250705 0.250000 0.000705 Ca\n0.749295 0.750001 0.999295 Ca\n0.748591 0.042493 0.291083 I\n0.693527 0.500775 0.192752 I\n0.808024 0.000775 0.807248 I\n0.748591 0.457508 0.706099 I\n0.251410 0.542493 0.293902 I\n0.306473 0.499226 0.807248 I\n0.191977 0.999226 0.192752 I\n0.251410 0.957508 0.708917 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.918346259269291,
"density_atomic": 0.02228513418669184,
"volume": 538.475555025651,
"volume_molar": 27.02312990152997,
"formula_full": "Sr2 Ca2 I8",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0099599999999999,
"spacegroup": 65
},
{
"id": "jvasp-97443",
"created_at": "2022-09-04T14:36:00.119400Z",
"updated_at": "2022-09-04T14:36:00.119429Z",
"structure_string": "K6 Al6 B6 O21\n1.0\n8.601791 -0.000000 0.000000\n-4.300895 7.449369 -0.000000\n0.000000 -0.000000 8.403165\nK Al B O\n6 6 6 21\ndirect\n0.353923 0.000000 0.500000 K\n-0.000000 0.315251 0.000000 K\n0.315251 0.000000 0.000000 K\n0.646076 0.646077 0.500000 K\n0.684748 0.684749 0.000000 K\n-0.000000 0.353923 0.500000 K\n0.000000 0.000000 0.704846 Al\n0.666667 0.333333 0.225009 Al\n0.333333 0.666667 0.774990 Al\n0.000000 0.000000 0.295154 Al\n0.333333 0.666667 0.186564 Al\n0.666667 0.333333 0.813435 Al\n0.664822 0.998898 0.742084 B\n0.665925 0.001102 0.257916 B\n0.998898 0.664823 0.257916 B\n0.334075 0.335177 0.742084 B\n0.335177 0.334075 0.257916 B\n0.001101 0.665925 0.742084 B\n0.483119 0.884845 0.256475 O\n0.000000 0.000000 0.500000 O\n0.666667 0.333333 0.019228 O\n0.550710 0.820530 0.704225 O\n0.783866 0.940981 0.222482 O\n0.059019 0.842886 0.222482 O\n0.516880 0.401725 0.743525 O\n0.940980 0.783867 0.777517 O\n0.179469 0.730181 0.704225 O\n0.269819 0.449289 0.704225 O\n0.115155 0.598275 0.256475 O\n0.333333 0.666667 0.980771 O\n0.401725 0.516881 0.256475 O\n0.884844 0.483119 0.743525 O\n0.216133 0.157114 0.777517 O\n0.449289 0.269819 0.295775 O\n0.157114 0.216133 0.222482 O\n0.842886 0.059019 0.777517 O\n0.730180 0.179470 0.295775 O\n0.820530 0.550711 0.295775 O\n0.598275 0.115155 0.743525 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"K",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-K-O",
"density": 2.4588795906176077,
"density_atomic": 0.07242914229611001,
"volume": 538.4572944486545,
"volume_molar": 8.31452723184247,
"formula_full": "K6 Al6 B6 O21",
"formula_reduced": "K2Al2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy_above_hull": 2.3673085589743588,
"spacegroup": 150
},
{
"id": "jvasp-88716",
"created_at": "2022-09-04T14:35:53.347516Z",
"updated_at": "2022-09-04T14:35:53.347535Z",
"structure_string": "Ba8 Y2 Cu6 O18\n1.0\n8.134969 0.000000 0.000000\n0.000000 8.134969 0.000000\n0.000000 -0.000000 8.134969\nBa Y Cu O\n8 2 6 18\ndirect\n0.750000 0.250000 0.250000 Ba\n0.250000 0.250000 0.750000 Ba\n0.250000 0.750000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.750000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.750000 0.250000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.772947 O\n0.000000 0.500000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.500000 0.750000 0.000000 O\n0.500000 0.250000 0.000000 O\n0.772947 0.500000 0.500000 O\n0.227053 0.500000 0.500000 O\n0.500000 0.500000 0.227053 O\n0.000000 0.272947 0.000000 O\n0.500000 0.227053 0.500000 O\n0.727053 0.000000 0.000000 O\n0.272947 0.000000 0.000000 O\n0.000000 0.000000 0.727053 O\n0.000000 0.000000 0.272947 O\n0.000000 0.727053 0.000000 O\n0.250000 0.000000 0.500000 O\n0.500000 0.772947 0.500000 O\n0.750000 0.000000 0.500000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Y",
"density": 6.001442986472785,
"density_atomic": 0.06315550470297156,
"volume": 538.3537058235282,
"volume_molar": 9.53541704452035,
"formula_full": "Ba8 Y2 Cu6 O18",
"formula_reduced": "Ba4Y(CuO3)3",
"formula_anonymous": "AB3C4D9",
"energy_above_hull": 1.5143530694117646,
"spacegroup": 223
},
{
"id": "jvasp-10774",
"created_at": "2022-09-04T14:38:12.719865Z",
"updated_at": "2022-09-04T14:38:12.719893Z",
"structure_string": "Na4 Pr4 Te8\n1.0\n7.907556 -0.000000 4.565429\n2.635852 7.455315 4.565429\n0.000000 0.000000 9.130859\nNa Pr Te\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Pr\n0.500000 -0.000000 0.500000 Pr\n-0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.748244 0.748243 0.748244 Te\n0.251757 0.251756 0.251757 Te\n0.251757 0.251756 0.744730 Te\n0.251757 0.744729 0.251757 Te\n0.255271 0.748243 0.748244 Te\n0.748244 0.748243 0.255271 Te\n0.748244 0.255270 0.748244 Te\n0.744730 0.251756 0.251757 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Pr",
"Te"
],
"chemical_system": "Na-Pr-Te",
"density": 5.171352771981501,
"density_atomic": 0.02972350855965978,
"volume": 538.294460355697,
"volume_molar": 20.26053131618904,
"formula_full": "Na4 Pr4 Te8",
"formula_reduced": "NaPrTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3538185958333334,
"spacegroup": 227
}
]
}