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=spacegroup&page=580",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=578",
"results": [
{
"id": "jvasp-50339",
"created_at": "2022-09-04T14:36:19.076547Z",
"updated_at": "2022-09-04T14:36:19.076569Z",
"structure_string": "Rb4 Be4 O6\n1.0\n0.000000 4.991001 0.022842\n8.645192 0.000000 0.000000\n0.000000 -2.788671 -5.851076\nRb Be O\n4 4 6\ndirect\n0.225185 0.346802 0.935312 Rb\n0.225185 0.153198 0.435312 Rb\n0.774816 0.846802 0.564689 Rb\n0.774815 0.653198 0.064689 Rb\n0.302467 0.508346 0.503345 Be\n0.697534 0.008346 0.996656 Be\n0.302467 0.991654 0.003345 Be\n0.697534 0.491654 0.496656 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.393991 0.942371 0.807321 O\n0.606010 0.442371 0.692681 O\n0.393991 0.557628 0.307320 O\n0.606009 0.057629 0.192681 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Be",
"O"
],
"chemical_system": "Be-O-Rb",
"density": 3.1239284291947014,
"density_atomic": 0.05557485544956462,
"volume": 251.9124860829427,
"volume_molar": 10.836088931378729,
"formula_full": "Rb4 Be4 O6",
"formula_reduced": "Rb2Be2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1465746714285716,
"spacegroup": 14
},
{
"id": "jvasp-96886",
"created_at": "2022-09-04T14:36:19.337594Z",
"updated_at": "2022-09-04T14:36:19.337624Z",
"structure_string": "Y4 Si4 O14\n1.0\n4.708312 0.511039 0.000000\n-0.011775 5.614642 0.000000\n0.000000 0.000000 10.901747\nY Si O\n4 4 14\ndirect\n0.112854 0.092793 0.150420 Y\n0.887147 0.907207 0.849580 Y\n0.112854 0.592793 0.349580 Y\n0.887146 0.407207 0.650420 Y\n0.640833 0.143787 0.387617 Si\n0.359167 0.356213 0.887618 Si\n0.359168 0.856213 0.612383 Si\n0.640833 0.643787 0.112383 Si\n0.382415 0.752210 0.203112 O\n0.617586 0.747789 0.703112 O\n0.617585 0.247790 0.796888 O\n0.794381 0.867415 0.051465 O\n0.500000 0.500000 0.000000 O\n0.879069 0.459171 0.182511 O\n0.120931 0.040829 0.682511 O\n0.120931 0.540829 0.817490 O\n0.879070 0.959171 0.317489 O\n0.794380 0.367416 0.448535 O\n0.205620 0.132585 0.948535 O\n0.205620 0.632584 0.551465 O\n0.500000 0.000000 0.500000 O\n0.382415 0.252210 0.296888 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.9860794865605063,
"density_atomic": 0.07632036364283493,
"volume": 288.2585846020847,
"volume_molar": 7.890608053418738,
"formula_full": "Y4 Si4 O14",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.8732238727272725,
"spacegroup": 14
},
{
"id": "jvasp-89202",
"created_at": "2022-09-04T14:36:19.233304Z",
"updated_at": "2022-09-04T14:36:19.233335Z",
"structure_string": "Hg8 Se4 O12\n1.0\n5.149390 0.000000 0.000000\n0.000000 8.392357 -2.114317\n0.000000 0.001142 10.492048\nHg Se O\n8 4 12\ndirect\n0.730504 0.158812 0.593419 Hg\n0.269496 0.841188 0.406581 Hg\n0.769496 0.658812 0.093419 Hg\n0.797423 0.107898 0.341176 Hg\n0.702577 0.607899 0.841176 Hg\n0.202577 0.892102 0.658824 Hg\n0.297423 0.392102 0.158824 Hg\n0.230504 0.341188 0.906581 Hg\n0.243779 0.464395 0.620049 Se\n0.756221 0.535605 0.379950 Se\n0.743779 0.035604 0.879951 Se\n0.256221 0.964396 0.120049 Se\n0.165553 0.309773 0.694790 O\n0.653328 0.870442 0.762471 O\n0.153329 0.629558 0.737529 O\n0.346671 0.129558 0.237529 O\n0.419279 0.525086 0.361176 O\n0.080721 0.025086 0.861176 O\n0.580721 0.474914 0.638824 O\n0.334447 0.809773 0.194789 O\n0.834447 0.690227 0.305210 O\n0.665553 0.190227 0.805211 O\n0.846671 0.370442 0.262471 O\n0.919279 0.974914 0.138824 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 7.736504044474261,
"density_atomic": 0.05292968737603217,
"volume": 453.43173537933603,
"volume_molar": 11.377623897939309,
"formula_full": "Hg8 Se4 O12",
"formula_reduced": "Hg2SeO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8854171777777776,
"spacegroup": 14
},
{
"id": "jvasp-98080",
"created_at": "2022-09-04T14:36:19.468519Z",
"updated_at": "2022-09-04T14:36:19.468536Z",
"structure_string": "Pr16 B40 O84\n1.0\n7.157170 0.011181 0.000000\n-0.532128 9.553768 0.000000\n0.000000 0.000000 19.643236\nPr B O\n16 40 84\ndirect\n0.860120 0.336176 0.082949 Pr\n0.603637 0.675895 0.793777 Pr\n0.103637 0.175895 0.706223 Pr\n0.156408 0.156931 0.919253 Pr\n0.360120 0.836176 0.417051 Pr\n0.139880 0.663824 0.917051 Pr\n0.639880 0.163824 0.582949 Pr\n0.656408 0.656931 0.580747 Pr\n0.396363 0.324105 0.206223 Pr\n0.626444 0.161755 0.799406 Pr\n0.373555 0.838245 0.200594 Pr\n0.343592 0.343069 0.419253 Pr\n0.873556 0.338245 0.299406 Pr\n0.843592 0.843069 0.080747 Pr\n0.896363 0.824106 0.293777 Pr\n0.126444 0.661755 0.700594 Pr\n0.202681 0.601722 0.523882 B\n0.181839 0.118885 0.296952 B\n0.526213 0.056065 0.095031 B\n0.015519 0.054597 0.405911 B\n0.818161 0.881115 0.703048 B\n0.681839 0.618885 0.203048 B\n0.290847 0.879099 0.792781 B\n0.297319 0.898278 0.023882 B\n0.299322 0.361002 0.577179 B\n0.484480 0.445403 0.905912 B\n0.194270 0.633211 0.071438 B\n0.545877 0.545005 0.312521 B\n0.062966 0.545327 0.177031 B\n0.973787 0.443935 0.595031 B\n0.692518 0.604132 0.978717 B\n0.515519 0.554597 0.094089 B\n0.192519 0.104132 0.521283 B\n0.305729 0.866789 0.571438 B\n0.805730 0.366789 0.928562 B\n0.797319 0.398278 0.476118 B\n0.984480 0.945404 0.594089 B\n0.209153 0.620901 0.292781 B\n0.437033 0.954673 0.677031 B\n0.200677 0.138998 0.077179 B\n0.045877 0.045005 0.187479 B\n0.026213 0.556065 0.404969 B\n0.307481 0.395868 0.021283 B\n0.807481 0.895868 0.478717 B\n0.318161 0.381115 0.796953 B\n0.700677 0.638998 0.422821 B\n0.954123 0.954995 0.812521 B\n0.473787 0.943935 0.904969 B\n0.562966 0.045327 0.322969 B\n0.694270 0.133211 0.428562 B\n0.454123 0.454995 0.687479 B\n0.709153 0.120901 0.207219 B\n0.790847 0.379099 0.707220 B\n0.937033 0.454673 0.822969 B\n0.799322 0.861002 0.922822 B\n0.702681 0.101722 0.976118 B\n0.956939 0.914195 0.428557 O\n0.125465 0.356754 0.613991 O\n0.625464 0.856754 0.886010 O\n0.128018 0.017914 0.343305 O\n0.295981 0.972464 0.518209 O\n0.835609 0.226984 0.958225 O\n0.043061 0.085805 0.571443 O\n0.226998 0.080314 0.230494 O\n0.335609 0.726984 0.541775 O\n0.374535 0.143246 0.113990 O\n0.704018 0.027536 0.481791 O\n0.852213 0.132197 0.381320 O\n0.670361 0.775208 0.460272 O\n0.147787 0.867803 0.618680 O\n0.429621 0.094805 0.687146 O\n0.961306 0.873574 0.874809 O\n0.450679 0.603579 0.677293 O\n0.829639 0.724793 0.960272 O\n0.132610 0.139512 0.451887 O\n0.273002 0.419686 0.730494 O\n0.186945 0.025503 0.026366 O\n0.038694 0.126426 0.125192 O\n0.842239 0.372491 0.548009 O\n0.694957 0.756637 0.188096 O\n0.544790 0.085591 0.928083 O\n0.456939 0.414195 0.071443 O\n0.783300 0.236413 0.684304 O\n0.329639 0.224792 0.539729 O\n0.013161 0.597867 0.112927 O\n0.070379 0.405195 0.187146 O\n0.870143 0.481963 0.658918 O\n0.129857 0.518037 0.341083 O\n0.044790 0.585591 0.571918 O\n0.587308 0.138473 0.270338 O\n0.647787 0.367803 0.881320 O\n0.632609 0.639512 0.048113 O\n0.391046 0.579324 0.265168 O\n0.371982 0.482086 0.843305 O\n0.455209 0.914409 0.071917 O\n0.342239 0.872491 0.951992 O\n0.813055 0.974497 0.973634 O\n0.513162 0.097867 0.387073 O\n0.871982 0.982086 0.656695 O\n0.955210 0.414409 0.428083 O\n0.283300 0.736413 0.815697 O\n0.194957 0.256637 0.311904 O\n0.087308 0.638473 0.229663 O\n0.305042 0.243363 0.811904 O\n0.664390 0.273016 0.458225 O\n0.313055 0.474497 0.526367 O\n0.170361 0.275208 0.039729 O\n0.716700 0.263587 0.184304 O\n0.795982 0.472464 0.981791 O\n0.805042 0.743363 0.688096 O\n0.543061 0.585805 0.928557 O\n0.108954 0.920677 0.765168 O\n0.486838 0.902133 0.612927 O\n0.049321 0.896421 0.177293 O\n0.461306 0.373574 0.625192 O\n0.412691 0.861527 0.729663 O\n0.370143 0.981963 0.841083 O\n0.367390 0.360489 0.951887 O\n0.204018 0.527536 0.018209 O\n0.867390 0.860489 0.548113 O\n0.538694 0.626426 0.374808 O\n0.874535 0.643246 0.386010 O\n0.986838 0.402133 0.887073 O\n0.773001 0.919686 0.769506 O\n0.891046 0.079324 0.234832 O\n0.628018 0.517914 0.156695 O\n0.912691 0.361527 0.770338 O\n0.629857 0.018037 0.158917 O\n0.929621 0.594805 0.812854 O\n0.657760 0.127509 0.048009 O\n0.164390 0.773016 0.041775 O\n0.352213 0.632197 0.118680 O\n0.950679 0.103579 0.822707 O\n0.726998 0.580314 0.269506 O\n0.216699 0.763587 0.315697 O\n0.157760 0.627509 0.451992 O\n0.686944 0.525503 0.473634 O\n0.608954 0.420676 0.734832 O\n0.570379 0.905195 0.312854 O\n0.549321 0.396421 0.322707 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Pr",
"B",
"O"
],
"chemical_system": "B-O-Pr",
"density": 4.982938981408574,
"density_atomic": 0.10422242891153416,
"volume": 1343.280918148957,
"volume_molar": 5.778161978082184,
"formula_full": "Pr16 B40 O84",
"formula_reduced": "Pr4B10O21",
"formula_anonymous": "A4B10C21",
"energy_above_hull": 3.688649963809525,
"spacegroup": 14
},
{
"id": "jvasp-97598",
"created_at": "2022-09-04T14:36:19.388423Z",
"updated_at": "2022-09-04T14:36:19.388447Z",
"structure_string": "Ca4 Mo20 O32\n1.0\n7.117117 0.000000 -2.601842\n0.000000 9.111452 0.000000\n-0.010052 0.000000 10.024170\nCa Mo O\n4 20 32\ndirect\n0.266444 0.504119 0.523883 Ca\n0.733556 0.004119 0.976117 Ca\n0.733556 0.495881 0.476117 Ca\n0.266444 0.995881 0.023884 Ca\n0.000006 0.622843 0.086820 Mo\n0.383435 0.614833 0.181566 Mo\n0.188469 0.134258 0.699113 Mo\n0.188469 0.365742 0.199112 Mo\n0.811531 0.865742 0.300888 Mo\n0.175962 0.627376 0.886658 Mo\n0.824039 0.372624 0.113343 Mo\n0.824039 0.127376 0.613343 Mo\n0.811531 0.634258 0.800888 Mo\n0.616565 0.114833 0.318434 Mo\n0.616567 0.385167 0.818434 Mo\n0.383435 0.885167 0.681566 Mo\n0.609938 0.614830 0.984213 Mo\n0.390063 0.114829 0.515787 Mo\n0.390063 0.385171 0.015787 Mo\n0.609938 0.885170 0.484213 Mo\n0.000006 0.877157 0.586820 Mo\n-0.000006 0.377156 0.913180 Mo\n0.175962 0.872623 0.386657 Mo\n-0.000006 0.122843 0.413180 Mo\n0.007689 0.720363 0.438119 O\n0.007689 0.779637 0.938118 O\n0.992311 0.220364 0.061881 O\n0.992313 0.279636 0.561882 O\n0.382068 0.501789 0.830635 O\n0.599903 0.508322 0.657061 O\n0.617932 0.001788 0.669365 O\n0.617932 0.498212 0.169365 O\n0.382068 -0.001789 0.330635 O\n0.607426 0.734273 0.331936 O\n0.392576 0.234273 0.168065 O\n0.392576 0.265726 0.668065 O\n0.607426 0.765726 0.831935 O\n0.206313 0.748708 0.719405 O\n0.793687 0.248709 0.780596 O\n0.793687 0.251291 0.280595 O\n0.206313 0.751292 0.219404 O\n0.599903 -0.008322 0.157062 O\n0.799980 0.746131 0.617936 O\n0.200022 0.253869 0.382065 O\n0.799979 0.753869 0.117935 O\n0.399818 0.751514 0.521319 O\n0.600183 0.251513 0.978682 O\n0.600183 0.248486 0.478681 O\n0.399818 0.748486 0.021319 O\n0.984953 0.499527 0.735180 O\n0.015049 -0.000473 0.764821 O\n0.015048 0.500472 0.264821 O\n0.984953 0.000473 0.235180 O\n0.400097 0.008323 0.842939 O\n0.200022 0.246132 0.882066 O\n0.400097 0.491678 0.342939 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 6.62142069818437,
"density_atomic": 0.08618012984358298,
"volume": 649.8017594269127,
"volume_molar": 6.987852966722366,
"formula_full": "Ca4 Mo20 O32",
"formula_reduced": "CaMo5O8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 4.15152628,
"spacegroup": 14
},
{
"id": "jvasp-96758",
"created_at": "2022-09-04T14:36:19.709580Z",
"updated_at": "2022-09-04T14:36:19.709609Z",
"structure_string": "Ni6 P4 O16\n1.0\n4.700323 0.000000 0.000000\n0.000000 5.811731 -0.137862\n0.000000 -0.041057 10.127187\nNi P O\n6 4 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.985146 0.244301 0.273260 Ni\n0.485146 0.755698 0.226741 Ni\n0.514852 0.244301 0.773260 Ni\n0.014854 0.755698 0.726740 Ni\n0.500000 0.500000 0.500000 Ni\n0.422215 0.248157 0.093974 P\n0.922216 0.751843 0.406026 P\n0.577785 0.751843 0.906026 P\n0.077785 0.248157 0.593975 P\n0.752125 0.264621 0.600087 O\n0.193291 0.254341 0.450465 O\n0.693291 0.745658 0.049535 O\n0.235419 0.466500 0.662435 O\n0.747873 0.264622 0.100087 O\n0.806709 0.745658 0.549535 O\n0.306709 0.254340 0.950465 O\n0.296844 0.047326 0.171889 O\n0.796844 0.952673 0.328111 O\n0.703154 0.952671 0.828111 O\n0.203154 0.047326 0.671890 O\n0.264582 0.466500 0.162435 O\n0.764582 0.533500 0.337565 O\n0.735419 0.533500 0.837565 O\n0.247873 0.735377 0.399914 O\n0.252125 0.735377 0.899913 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 4.394476133790752,
"density_atomic": 0.0939924735678089,
"volume": 276.6178930405831,
"volume_molar": 6.40704572548083,
"formula_full": "Ni6 P4 O16",
"formula_reduced": "Ni3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.5566858615384613,
"spacegroup": 14
},
{
"id": "jvasp-95239",
"created_at": "2022-09-04T14:36:19.769643Z",
"updated_at": "2022-09-04T14:36:19.769671Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n10.051389 0.000000 2.288374\n0.000000 7.641161 0.000000\n0.053005 0.000000 6.816414\nZr H N O F\n4 24 4 4 20\ndirect\n0.542438 0.553624 0.734373 Zr\n0.042438 0.946376 0.234374 Zr\n0.457562 0.446376 0.265626 Zr\n0.957563 0.053624 0.765625 Zr\n0.712673 0.879313 0.304032 H\n0.787327 0.379313 0.195967 H\n0.287327 0.120687 0.695966 H\n0.053995 0.650285 0.776787 H\n0.553995 0.849715 0.276787 H\n0.946006 0.349715 0.223212 H\n0.446006 0.150285 0.723212 H\n0.109020 0.444735 0.812470 H\n0.609020 0.055265 0.312470 H\n0.890981 0.555265 0.187528 H\n0.390981 0.944735 0.687528 H\n0.212674 0.620687 0.804032 H\n0.668670 0.957254 0.095529 H\n0.168670 0.542746 0.595529 H\n0.809954 0.444206 0.738125 H\n0.309954 0.055794 0.238126 H\n0.690046 0.944206 0.761872 H\n0.814701 0.650864 0.700154 H\n0.190046 0.555794 0.261873 H\n0.185300 0.349136 0.299845 H\n0.685300 0.150864 0.799844 H\n0.331331 0.042746 0.904470 H\n0.831330 0.457254 0.404470 H\n0.314701 0.849136 0.200155 H\n0.135092 0.566268 0.749617 N\n0.364908 0.066268 0.750382 N\n0.864908 0.433732 0.250382 N\n0.635092 0.933732 0.249617 N\n0.228507 0.459094 0.331644 O\n0.728507 0.040905 0.831644 O\n0.771493 0.540905 0.668354 O\n0.271493 0.959094 0.168355 O\n0.088169 0.899119 0.516176 F\n0.588169 0.600881 0.016176 F\n0.125352 0.201369 0.680849 F\n0.625351 0.298631 0.180849 F\n0.874649 0.798631 0.319150 F\n0.374649 0.701368 0.819150 F\n0.890063 0.307688 0.827315 F\n0.390063 0.192311 0.327315 F\n0.109937 0.692311 0.172684 F\n0.609938 0.807688 0.672683 F\n0.397825 0.707172 0.307023 F\n0.102176 0.207172 0.192976 F\n0.602176 0.292828 0.692975 F\n0.897937 0.067616 0.088351 F\n0.397937 0.432384 0.588350 F\n0.102064 0.932384 0.911648 F\n0.602064 0.567616 0.411648 F\n0.411831 0.399119 0.983822 F\n0.897825 0.792827 0.807023 F\n0.911831 0.100881 0.483822 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zr",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Zr",
"density": 2.8249945201348217,
"density_atomic": 0.10715592144395748,
"volume": 522.602943872663,
"volume_molar": 5.619979445699208,
"formula_full": "Zr4 H24 N4 O4 F20",
"formula_reduced": "ZrH6NOF5",
"formula_anonymous": "ABCD5E6",
"energy_above_hull": 2.201429475892857,
"spacegroup": 14
},
{
"id": "jvasp-61884",
"created_at": "2022-09-04T14:36:19.781373Z",
"updated_at": "2022-09-04T14:36:19.781404Z",
"structure_string": "Te4 As4 Ru4\n1.0\n0.000000 6.453897 0.001731\n6.381122 0.000000 0.000000\n0.000000 -2.602037 -5.955527\nTe As Ru\n4 4 4\ndirect\n0.155518 0.374400 0.365711 Te\n0.844483 0.874400 0.134290 Te\n0.844482 0.625600 0.634290 Te\n0.155518 0.125600 0.865711 Te\n0.353951 0.644924 0.168229 As\n0.646049 0.144924 0.331771 As\n0.646049 0.355076 0.831771 As\n0.353951 0.855076 0.668230 As\n0.284794 0.991128 0.294160 Ru\n0.715207 0.491128 0.205841 Ru\n0.715206 0.008871 0.705841 Ru\n0.284794 0.508871 0.794160 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"As",
"Ru"
],
"chemical_system": "As-Ru-Te",
"density": 8.222624524957453,
"density_atomic": 0.04893198855604129,
"volume": 245.238347226713,
"volume_molar": 12.307165389575177,
"formula_full": "Te4 As4 Ru4",
"formula_reduced": "TeAsRu",
"formula_anonymous": "ABC",
"energy_above_hull": 2.162400005555556,
"spacegroup": 14
},
{
"id": "jvasp-97728",
"created_at": "2022-09-04T14:36:19.829248Z",
"updated_at": "2022-09-04T14:36:19.829278Z",
"structure_string": "Ba4 V8 Te4 O32\n1.0\n5.658669 0.000000 0.000000\n0.000000 9.118135 -2.956439\n0.000000 -0.035629 13.936962\nBa V Te O\n4 8 4 32\ndirect\n0.686411 0.404501 0.157050 Ba\n0.313590 0.595500 0.842950 Ba\n0.813590 0.904501 0.657050 Ba\n0.186410 0.095499 0.342950 Ba\n0.162883 0.078212 0.087647 V\n0.852941 0.351002 0.864978 V\n0.662884 0.421788 0.412353 V\n0.837117 0.921788 0.912353 V\n0.337117 0.578212 0.587647 V\n0.147059 0.648998 0.135022 V\n0.647059 0.851002 0.364978 V\n0.352941 0.148998 0.635022 V\n0.663418 0.811242 0.096511 Te\n0.163418 0.688759 0.403489 Te\n0.836582 0.311242 0.596511 Te\n0.336582 0.188759 0.903489 Te\n0.396975 0.663479 0.059086 O\n0.383293 0.298771 0.736327 O\n0.531873 0.412114 0.543095 O\n0.968128 0.912114 0.043095 O\n0.468128 0.587886 0.456904 O\n0.869654 0.501476 0.356675 O\n0.490016 0.691397 0.682331 O\n0.031873 0.087886 0.956904 O\n0.874691 0.630187 0.063533 O\n0.883293 0.201229 0.763672 O\n0.009984 0.191397 0.182331 O\n0.896975 0.836522 0.440914 O\n0.675955 0.998090 0.325471 O\n0.175955 0.501910 0.174529 O\n0.324045 0.001910 0.674529 O\n0.625309 0.130187 0.563533 O\n0.606930 0.808994 0.958365 O\n0.603025 0.336521 0.940914 O\n0.374691 0.869813 0.436467 O\n0.509984 0.308603 0.317669 O\n0.616707 0.701229 0.263672 O\n0.824046 0.498090 0.825471 O\n0.393070 0.191006 0.041635 O\n0.630346 0.001476 0.856675 O\n0.116707 0.798772 0.236328 O\n0.125309 0.369813 0.936467 O\n0.990016 0.808603 0.817669 O\n0.103025 0.163479 0.559086 O\n0.369654 -0.001476 0.143325 O\n0.893071 0.308994 0.458365 O\n0.106930 0.691006 0.541635 O\n0.130346 0.498524 0.643325 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"V",
"Te",
"O"
],
"chemical_system": "Ba-O-Te-V",
"density": 4.574198972340758,
"density_atomic": 0.06680561178872704,
"volume": 718.5025137079824,
"volume_molar": 9.01442348742354,
"formula_full": "Ba4 V8 Te4 O32",
"formula_reduced": "BaV2TeO8",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.7160308447222223,
"spacegroup": 14
},
{
"id": "jvasp-98063",
"created_at": "2022-09-04T14:36:20.020841Z",
"updated_at": "2022-09-04T14:36:20.020868Z",
"structure_string": "Nd12 S8 Cl20\n1.0\n6.563870 0.000000 0.000000\n0.000000 7.016178 -0.962460\n0.000000 0.025772 21.898778\nNd S Cl\n12 8 20\ndirect\n0.044052 0.662713 0.099469 Nd\n0.454880 0.292232 0.404478 Nd\n0.955948 0.337287 0.900531 Nd\n0.456251 0.639115 0.250772 Nd\n0.455948 0.162713 0.099469 Nd\n0.956251 0.860885 0.749228 Nd\n0.043749 0.139114 0.250772 Nd\n0.543749 0.360885 0.749228 Nd\n0.045120 0.792232 0.404478 Nd\n0.545120 0.707768 0.595522 Nd\n0.544052 0.837287 0.900531 Nd\n0.954880 0.207767 0.595522 Nd\n0.814481 0.536624 0.667848 S\n0.185378 0.400273 0.173751 S\n0.185519 0.463376 0.332152 S\n0.314622 0.900273 0.173751 S\n0.685519 0.036624 0.667848 S\n0.814621 0.599727 0.826249 S\n0.685378 0.099727 0.826249 S\n0.314481 0.963376 0.332152 S\n0.864446 0.770196 0.244604 Cl\n0.734160 0.402000 0.510761 Cl\n0.667481 0.616637 0.373655 Cl\n0.822975 0.662831 0.981627 Cl\n0.677025 0.162831 0.981627 Cl\n0.322975 0.837169 0.018373 Cl\n0.635554 0.270196 0.244604 Cl\n0.832519 0.116637 0.373655 Cl\n0.332519 0.383363 0.626345 Cl\n0.350932 0.477345 0.881812 Cl\n0.850932 0.022655 0.118188 Cl\n0.177025 0.337169 0.018373 Cl\n0.649068 0.522655 0.118188 Cl\n0.765840 0.902000 0.510761 Cl\n0.135554 0.229803 0.755396 Cl\n0.234160 0.098000 0.489239 Cl\n0.265840 0.598000 0.489239 Cl\n0.167481 0.883363 0.626346 Cl\n0.364446 0.729804 0.755396 Cl\n0.149068 0.977345 0.881812 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"S",
"Cl"
],
"chemical_system": "Cl-Nd-S",
"density": 4.43911491675799,
"density_atomic": 0.03965604822839022,
"volume": 1008.6733748564371,
"volume_molar": 15.185932610624274,
"formula_full": "Nd12 S8 Cl20",
"formula_reduced": "Nd3S2Cl5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.8646494837499998,
"spacegroup": 14
},
{
"id": "jvasp-96528",
"created_at": "2022-09-04T14:36:20.071089Z",
"updated_at": "2022-09-04T14:36:20.071127Z",
"structure_string": "Mg8 B8 O20\n1.0\n3.122685 0.000000 0.000000\n0.000000 8.941855 -2.376924\n0.000000 0.011838 12.457528\nMg B O\n8 8 20\ndirect\n0.231391 0.147988 0.645130 Mg\n0.768607 0.852012 0.354870 Mg\n0.268608 0.147988 0.145130 Mg\n0.755250 0.397418 0.562664 Mg\n0.244748 0.602582 0.437336 Mg\n0.744748 0.397417 0.062664 Mg\n0.731391 0.852012 0.854870 Mg\n0.255251 0.602582 0.937336 Mg\n0.689183 0.857300 0.591347 B\n0.336513 0.667609 0.690294 B\n0.663485 0.332391 0.309707 B\n0.836512 0.332391 0.809707 B\n0.810815 0.857300 0.091347 B\n0.310816 0.142699 0.408653 B\n0.189184 0.142699 0.908654 B\n0.163486 0.667609 0.190294 B\n0.571879 0.796979 0.681460 O\n0.231455 0.677260 0.797844 O\n0.752577 0.445282 0.902136 O\n0.753238 0.759268 0.988983 O\n0.247422 0.554718 0.097864 O\n0.928119 0.796979 0.181460 O\n0.747421 0.445282 0.402136 O\n0.246761 0.240732 0.011017 O\n0.768218 0.006822 0.113020 O\n0.428120 0.203020 0.318541 O\n0.253238 0.240732 0.511017 O\n0.231781 0.993178 0.886981 O\n0.252577 0.554718 0.597864 O\n0.731780 0.006822 0.613020 O\n0.071879 0.203020 0.818541 O\n0.768543 0.322740 0.202156 O\n0.268219 0.993178 0.386981 O\n0.731454 0.322740 0.702156 O\n0.268544 0.677260 0.297844 O\n0.746760 0.759267 0.488983 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.8679099044544967,
"density_atomic": 0.10346778201167846,
"volume": 347.9343936834044,
"volume_molar": 5.820305261129767,
"formula_full": "Mg8 B8 O20",
"formula_reduced": "Mg2B2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.2204234185185188,
"spacegroup": 14
},
{
"id": "jvasp-97772",
"created_at": "2022-09-04T14:36:20.088790Z",
"updated_at": "2022-09-04T14:36:20.088817Z",
"structure_string": "Pr8 Se8 O4\n1.0\n7.393712 0.000000 0.000000\n0.000000 7.292122 -1.310330\n0.000000 0.016567 8.921095\nPr Se O\n8 8 4\ndirect\n0.648334 0.826516 0.574755 Pr\n0.351666 0.173484 0.425246 Pr\n0.851666 0.326516 0.574755 Pr\n0.552966 0.752910 0.141887 Pr\n0.052967 0.747090 0.858113 Pr\n0.447033 0.247090 0.858114 Pr\n0.947033 0.252910 0.141887 Pr\n0.148334 0.673484 0.425246 Pr\n0.872445 0.929875 0.318906 Se\n0.221378 0.528873 0.078027 Se\n0.721378 0.971127 0.921974 Se\n0.127555 0.070125 0.681094 Se\n0.627555 0.429875 0.318906 Se\n0.372445 0.570125 0.681094 Se\n0.278622 0.028873 0.078027 Se\n0.778622 0.471128 0.921974 Se\n0.415055 0.850211 0.385863 O\n0.084945 0.350211 0.385863 O\n0.584945 0.149789 0.614138 O\n0.915055 0.649789 0.614138 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Se",
"O"
],
"chemical_system": "O-Pr-Se",
"density": 6.2913184339172235,
"density_atomic": 0.04156717185253316,
"volume": 481.1489237457268,
"volume_molar": 14.487732726596365,
"formula_full": "Pr8 Se8 O4",
"formula_reduced": "Pr2Se2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.3089239866666669,
"spacegroup": 14
}
]
}