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=4599",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4597",
"results": [
{
"id": "jvasp-32953",
"created_at": "2022-09-04T14:37:14.458762Z",
"updated_at": "2022-09-04T14:37:14.458794Z",
"structure_string": "Cd2 In8 I12\n1.0\n9.091683 0.000000 -0.000000\n0.000000 9.091683 -0.000000\n-0.000000 -0.000000 9.803596\nCd In I\n2 8 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.854972 0.645028 0.750000 In\n0.854972 0.645028 0.250000 In\n0.645028 0.145028 0.750000 In\n0.645028 0.145028 0.250000 In\n0.145028 0.354972 0.250000 In\n0.145028 0.354972 0.750000 In\n0.354972 0.854972 0.250000 In\n0.354972 0.854972 0.750000 In\n0.352726 0.189988 0.500000 I\n0.810012 0.352726 0.500000 I\n0.500000 0.500000 0.205698 I\n0.000000 0.000000 0.705698 I\n0.647273 0.810012 0.500000 I\n0.852726 0.310012 0.000000 I\n0.000000 0.000000 0.294302 I\n0.689987 0.852726 0.000000 I\n0.147274 0.689987 0.000000 I\n0.500000 0.500000 0.794302 I\n0.189988 0.647273 0.500000 I\n0.310012 0.147274 0.000000 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"In",
"I"
],
"chemical_system": "Cd-I-In",
"density": 5.463501230388665,
"density_atomic": 0.027148679175976926,
"volume": 810.3524984547741,
"volume_molar": 22.182076413237876,
"formula_full": "Cd2 In8 I12",
"formula_reduced": "Cd(In2I3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 128
},
{
"id": "jvasp-99160",
"created_at": "2022-09-04T14:36:32.211697Z",
"updated_at": "2022-09-04T14:36:32.211727Z",
"structure_string": "Al4 Tl4 Br16\n1.0\n7.407741 0.000000 0.000000\n0.000000 8.221310 -2.502630\n0.000000 0.146377 13.267560\nAl Tl Br\n4 4 16\ndirect\n0.783332 0.289113 0.546677 Al\n0.216668 0.710888 0.453323 Al\n0.783332 0.710888 0.953323 Al\n0.216668 0.289112 0.046677 Al\n0.107111 0.000000 0.250000 Tl\n0.358739 0.500000 0.750000 Tl\n0.641261 0.500000 0.250000 Tl\n0.892889 0.000000 0.750000 Tl\n0.256319 0.202298 0.864971 Br\n0.733071 0.434295 0.893122 Br\n0.743681 0.202298 0.364971 Br\n0.425964 0.847023 0.377609 Br\n0.743681 0.797703 0.135030 Br\n0.071082 0.782299 0.911665 Br\n0.256319 0.797703 0.635030 Br\n0.071082 0.217702 0.588335 Br\n0.425964 0.152977 0.122391 Br\n0.266929 0.565705 0.106878 Br\n0.928918 0.782299 0.411665 Br\n0.928918 0.217702 0.088335 Br\n0.266929 0.434295 0.393122 Br\n0.574036 0.847023 0.877609 Br\n0.574036 0.152977 0.622391 Br\n0.733071 0.565706 0.606878 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-Tl",
"density": 4.514104438264317,
"density_atomic": 0.029603104613623334,
"volume": 810.7257773549607,
"volume_molar": 20.342936454133305,
"formula_full": "Al4 Tl4 Br16",
"formula_reduced": "AlTlBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 13
},
{
"id": "jvasp-98250",
"created_at": "2022-09-04T14:36:22.241073Z",
"updated_at": "2022-09-04T14:36:22.241100Z",
"structure_string": "In3 H24 C12 N3 O30\n1.0\n9.024378 0.000000 -0.000000\n-4.512189 7.815340 -0.000000\n0.000000 -0.000000 11.498846\nIn H C N O\n3 24 12 3 30\ndirect\n0.500000 0.000000 0.000000 In\n-0.000000 0.500000 0.666667 In\n0.500000 0.500000 0.333333 In\n0.640942 0.899801 0.487593 H\n0.103716 0.025672 0.385761 H\n0.896284 0.974328 0.385761 H\n0.078045 0.974328 0.614239 H\n0.103716 0.078045 0.947572 H\n0.741141 0.100199 0.512408 H\n0.078045 0.103716 0.719096 H\n0.359058 0.100199 0.487593 H\n0.359058 0.258859 0.845741 H\n0.974328 0.896284 0.280905 H\n0.741141 0.640942 0.820926 H\n0.640942 0.741141 0.845741 H\n0.899802 0.258859 0.154259 H\n0.100199 0.359058 0.179075 H\n0.921955 0.896284 0.719096 H\n0.100199 0.741141 0.154259 H\n0.025672 0.921955 0.052428 H\n0.974328 0.078045 0.052428 H\n0.025672 0.103716 0.280905 H\n0.258859 0.359058 0.820926 H\n0.921956 0.025672 0.614239 H\n0.258859 0.899801 0.512408 H\n0.896284 0.921955 0.947572 H\n0.899802 0.640942 0.179075 H\n0.577358 0.788679 0.166667 C\n0.689436 0.378872 0.500000 C\n0.422642 0.211321 0.166667 C\n0.621128 0.310564 0.166667 C\n0.310564 0.689436 0.833333 C\n0.689436 0.310564 0.833333 C\n0.788679 0.211321 0.833333 C\n0.788679 0.577358 0.500000 C\n0.378872 0.689436 0.166667 C\n0.310564 0.621128 0.500000 C\n0.211321 0.788679 0.833333 C\n0.211321 0.422642 0.500000 C\n0.000000 0.000000 0.666667 N\n0.000000 0.000000 0.333333 N\n0.000000 0.000000 0.000000 N\n0.268770 0.346159 0.439037 O\n0.653841 0.922611 0.105704 O\n0.268770 0.922611 0.894297 O\n0.449372 0.693928 0.443454 O\n0.693928 0.449372 0.223213 O\n0.922611 0.268770 0.772370 O\n-0.000000 0.755375 0.166667 O\n0.755444 0.306072 0.556546 O\n0.077389 0.346159 0.560964 O\n0.346159 0.077389 0.105704 O\n0.306072 0.755444 0.110121 O\n0.755444 0.449372 0.776787 O\n0.755375 0.000000 0.500000 O\n0.922611 0.653841 0.560964 O\n0.755375 0.755375 0.833333 O\n0.244625 0.244625 0.833333 O\n0.731230 0.077389 0.894297 O\n0.449372 0.755444 0.889880 O\n-0.000000 0.244625 0.166667 O\n0.731230 0.653841 0.439037 O\n0.244556 0.550628 0.776787 O\n0.550628 0.244556 0.889880 O\n0.244625 0.000000 0.500000 O\n0.346159 0.268770 0.227630 O\n0.550628 0.306072 0.443454 O\n0.077389 0.731230 0.772370 O\n0.244556 0.693928 0.556546 O\n0.653841 0.731230 0.227630 O\n0.693928 0.244556 0.110121 O\n0.306072 0.550628 0.223213 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"In",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-In-N-O",
"density": 2.1187301081617353,
"density_atomic": 0.08877957961907895,
"volume": 810.9973071389383,
"volume_molar": 6.78324991607172,
"formula_full": "In3 H24 C12 N3 O30",
"formula_reduced": "InH8C4NO10",
"formula_anonymous": "ABC4D8E10",
"energy_above_hull": 3.861466175833333,
"spacegroup": 180
},
{
"id": "jvasp-95268",
"created_at": "2022-09-04T14:36:12.399845Z",
"updated_at": "2022-09-04T14:36:12.399871Z",
"structure_string": "S32\n1.0\n7.960379 -0.011716 -2.026002\n-2.235676 7.639995 -2.026002\n0.019628 0.026155 13.327398\nS\n32\ndirect\n0.138886 0.047984 0.899118 S\n0.004719 0.325245 0.760153 S\n0.565092 0.744563 0.739847 S\n0.325245 0.004719 0.260153 S\n0.744564 0.565091 0.239847 S\n0.995281 0.674754 0.239847 S\n0.434908 0.255435 0.260153 S\n0.605474 0.175032 0.848215 S\n0.326818 0.257258 0.651785 S\n0.824967 0.394525 0.651785 S\n0.742740 0.673181 0.848215 S\n0.394525 0.824966 0.151785 S\n0.673181 0.742740 0.348215 S\n0.175033 0.605473 0.348215 S\n0.257259 0.326818 0.151785 S\n0.807326 0.276647 0.994255 S\n0.282394 0.313070 0.505745 S\n0.723352 0.192673 0.505745 S\n0.686929 0.717605 0.994255 S\n0.192674 0.723351 0.005745 S\n0.717606 0.686928 0.494255 S\n0.276648 0.807325 0.494255 S\n0.313071 0.282393 0.005745 S\n0.739767 0.148867 0.100882 S\n0.047985 0.138885 0.399118 S\n0.851133 0.260232 0.399118 S\n0.861114 0.952014 0.100882 S\n0.260233 0.851131 0.899118 S\n0.952014 0.861113 0.600882 S\n0.148867 0.739766 0.600882 S\n0.255435 0.434907 0.760153 S\n0.674754 0.995280 0.739847 S\n",
"nsites": 32,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 2.100838792692683,
"density_atomic": 0.03945593927346298,
"volume": 811.0312563645483,
"volume_molar": 15.262951208084237,
"formula_full": "S32",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy_above_hull": 0.0004300000000001,
"spacegroup": 70
},
{
"id": "jvasp-63459",
"created_at": "2022-09-04T14:36:19.871193Z",
"updated_at": "2022-09-04T14:36:19.871223Z",
"structure_string": "K12 As4 S12\n1.0\n9.327697 0.000000 -0.000000\n0.000000 9.327697 0.000000\n0.000000 0.000000 9.327697\nK As S\n12 4 12\ndirect\n0.439068 0.439068 0.439068 K\n0.060932 0.560932 0.939068 K\n0.560932 0.939068 0.060932 K\n0.939068 0.060932 0.560932 K\n0.933748 0.933748 0.933748 K\n0.566252 0.066252 0.433748 K\n0.066252 0.433748 0.566252 K\n0.433748 0.566252 0.066252 K\n0.676508 0.676508 0.676508 K\n0.823492 0.323492 0.176508 K\n0.323492 0.176508 0.823492 K\n0.176508 0.823492 0.323492 K\n0.724805 0.275196 0.775196 As\n0.775196 0.724805 0.275196 As\n0.275196 0.775196 0.724805 As\n0.224804 0.224804 0.224804 As\n0.151227 0.459315 0.245086 S\n0.348773 0.540685 0.745087 S\n0.848773 0.959315 0.254914 S\n0.651227 0.040685 0.754914 S\n0.245086 0.151227 0.459315 S\n0.745087 0.348773 0.540685 S\n0.254914 0.848773 0.959315 S\n0.754914 0.651227 0.040685 S\n0.459315 0.245086 0.151227 S\n0.540685 0.745087 0.348773 S\n0.959315 0.254914 0.848773 S\n0.040685 0.754914 0.651227 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"As",
"S"
],
"chemical_system": "As-K-S",
"density": 2.3604693839778417,
"density_atomic": 0.03450124293389215,
"volume": 811.5649645912994,
"volume_molar": 17.454851616618644,
"formula_full": "K12 As4 S12",
"formula_reduced": "K3AsS3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.6970936785714286,
"spacegroup": 198
},
{
"id": "jvasp-96852",
"created_at": "2022-09-04T14:36:05.751470Z",
"updated_at": "2022-09-04T14:36:05.751495Z",
"structure_string": "V8 In8 Cu8 O40\n1.0\n6.218828 0.000000 0.000000\n0.000000 8.490461 -2.538691\n0.000000 0.010523 15.378040\nV In Cu O\n8 8 8 40\ndirect\n0.153483 0.069602 0.147621 V\n0.653483 0.930398 0.352379 V\n0.846517 0.930397 0.852379 V\n0.346517 0.069602 0.647621 V\n0.874064 0.323932 0.646825 V\n0.625937 0.323932 0.146825 V\n0.125936 0.676067 0.353175 V\n0.374064 0.676067 0.853175 V\n0.880726 0.624408 0.953173 In\n0.380726 0.375592 0.546827 In\n0.619274 0.624408 0.453173 In\n0.610413 0.296460 0.848144 In\n0.110413 0.703539 0.651855 In\n0.889587 0.296461 0.348145 In\n0.119274 0.375592 0.046827 In\n0.389587 0.703539 0.151856 In\n0.388426 0.286476 0.336222 Cu\n0.888426 0.713524 0.163778 Cu\n0.647361 0.933986 0.066192 Cu\n0.611575 0.713523 0.663778 Cu\n0.852640 0.933986 0.566192 Cu\n0.147361 0.066014 0.433808 Cu\n0.352639 0.066013 0.933808 Cu\n0.111574 0.286476 0.836222 Cu\n0.375963 0.721829 0.748530 O\n0.846577 0.766217 0.752624 O\n0.624038 0.278171 0.251470 O\n0.605411 0.370358 0.433783 O\n0.425021 0.028246 0.349269 O\n0.090679 0.447616 0.633986 O\n0.394589 0.629642 0.566217 O\n0.638085 0.420234 0.643390 O\n0.138085 0.579766 0.856610 O\n0.346577 0.233782 0.747376 O\n0.328277 0.286936 0.929484 O\n0.345909 0.137028 0.550573 O\n0.653423 0.766218 0.252624 O\n0.409321 0.447616 0.133986 O\n0.875695 0.055376 0.356672 O\n0.925021 0.971754 0.150731 O\n0.117515 0.849465 0.437664 O\n0.171723 0.286937 0.429484 O\n0.590679 0.552383 0.866014 O\n0.074980 0.028246 0.849269 O\n0.154091 0.137028 0.050573 O\n0.375694 0.944623 0.143328 O\n0.882485 0.150534 0.562336 O\n0.624306 0.055376 0.856672 O\n0.124306 0.944623 0.643328 O\n0.124037 0.721829 0.248530 O\n0.828277 0.713063 0.570516 O\n0.617516 0.150534 0.062336 O\n0.654091 0.862971 0.449427 O\n0.105411 0.629642 0.066217 O\n0.894590 0.370357 0.933783 O\n0.861916 0.420234 0.143390 O\n0.574980 0.971754 0.650731 O\n0.845909 0.862971 0.949427 O\n0.671723 0.713063 0.070516 O\n0.909321 0.552383 0.366014 O\n0.361916 0.579766 0.356610 O\n0.153423 0.233782 0.247376 O\n0.875963 0.278170 0.751470 O\n0.382485 0.849465 0.937664 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"V",
"In",
"Cu",
"O"
],
"chemical_system": "Cu-In-O-V",
"density": 5.059328302076763,
"density_atomic": 0.07880437357392754,
"volume": 812.1376656837538,
"volume_molar": 7.6418864675709175,
"formula_full": "V8 In8 Cu8 O40",
"formula_reduced": "VInCuO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.032521515,
"spacegroup": 14
},
{
"id": "jvasp-14056",
"created_at": "2022-09-04T14:38:05.903950Z",
"updated_at": "2022-09-04T14:38:05.903974Z",
"structure_string": "K4 Au4 Se20\n1.0\n7.882562 -0.000000 3.410833\n2.497019 9.398822 5.043159\n-0.060868 0.030699 10.954532\nK Au Se\n4 4 20\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.250000 0.881076 0.618924 Au\n0.250000 0.618924 0.881076 Au\n0.750000 0.381076 0.118924 Au\n0.750000 0.118924 0.381076 Au\n0.560504 0.778714 0.522599 Se\n0.439495 0.221285 0.477401 Se\n0.638182 0.278714 0.022599 Se\n0.938547 0.352423 0.647576 Se\n0.438547 0.147577 0.852423 Se\n0.561452 0.852423 0.147576 Se\n0.061452 0.647576 0.352423 Se\n0.842573 0.718155 0.053811 Se\n0.114539 0.781845 0.446189 Se\n0.657427 0.446189 0.781844 Se\n0.385460 0.053811 0.718155 Se\n0.157427 0.281845 0.946189 Se\n0.885460 0.218156 0.553811 Se\n0.060504 0.022599 0.278715 Se\n0.614539 0.946188 0.281845 Se\n0.138182 0.522599 0.778714 Se\n0.939495 0.977401 0.721285 Se\n0.361817 0.721285 0.977401 Se\n0.861817 0.477401 0.221285 Se\n0.342573 0.553811 0.218156 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Au",
"Se"
],
"chemical_system": "Au-K-Se",
"density": 5.156797395284953,
"density_atomic": 0.034458206385173586,
"volume": 812.5785679909221,
"volume_molar": 17.476651839287726,
"formula_full": "K4 Au4 Se20",
"formula_reduced": "KAuSe5",
"formula_anonymous": "ABC5",
"energy_above_hull": 1.0312347098412695,
"spacegroup": 72
},
{
"id": "jvasp-19035",
"created_at": "2022-09-04T14:38:13.020574Z",
"updated_at": "2022-09-04T14:38:13.020601Z",
"structure_string": "K4 Au4 Se20\n1.0\n7.882566 -0.000000 3.410835\n2.497020 9.398821 5.043163\n-0.060866 0.030702 10.954533\nK Au Se\n4 4 20\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.250000 0.881076 0.618924 Au\n0.250000 0.618924 0.881076 Au\n0.750000 0.381076 0.118924 Au\n0.750000 0.118924 0.381075 Au\n0.560504 0.778714 0.522598 Se\n0.439496 0.221285 0.477401 Se\n0.638183 0.278714 0.022598 Se\n0.938547 0.352424 0.647576 Se\n0.438547 0.147576 0.852423 Se\n0.561453 0.852424 0.147576 Se\n0.061453 0.647576 0.352424 Se\n0.842573 0.718155 0.053811 Se\n0.114540 0.781844 0.446189 Se\n0.657427 0.446189 0.781844 Se\n0.385460 0.053811 0.718155 Se\n0.157427 0.281844 0.946189 Se\n0.885460 0.218156 0.553811 Se\n0.060504 0.022599 0.278714 Se\n0.614540 0.946189 0.281844 Se\n0.138182 0.522598 0.778714 Se\n0.939496 0.977401 0.721285 Se\n0.361817 0.721285 0.977401 Se\n0.861818 0.477401 0.221285 Se\n0.342573 0.553811 0.218156 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Au",
"Se"
],
"chemical_system": "Au-K-Se",
"density": 5.1567958635691395,
"density_atomic": 0.034458196150104106,
"volume": 812.5788093499899,
"volume_molar": 17.47665703035301,
"formula_full": "K4 Au4 Se20",
"formula_reduced": "KAuSe5",
"formula_anonymous": "ABC5",
"energy_above_hull": 1.0312347098412695,
"spacegroup": 72
},
{
"id": "jvasp-117179",
"created_at": "2022-09-04T14:38:49.684461Z",
"updated_at": "2022-09-04T14:38:49.684485Z",
"structure_string": "Rb6 Na4 Tl13\n1.0\n9.600564 -0.000000 -3.394312\n-4.800282 8.314333 -3.394312\n-0.000000 -0.000000 10.182936\nRb Na Tl\n6 4 13\ndirect\n0.830206 0.330207 0.500000 Rb\n0.169793 0.669793 0.500000 Rb\n0.330207 0.500000 0.830207 Rb\n0.669793 0.500000 0.169794 Rb\n0.500000 0.830206 0.330207 Rb\n0.500000 0.169793 0.669794 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.098527 0.857068 0.241457 Tl\n0.384389 0.142932 0.241457 Tl\n0.615611 0.857068 0.758543 Tl\n0.241457 0.098527 0.857069 Tl\n0.758542 0.901473 0.142932 Tl\n0.142932 0.241457 0.384389 Tl\n0.758542 0.615611 0.857069 Tl\n0.857068 0.241457 0.098527 Tl\n0.142932 0.758543 0.901474 Tl\n0.901473 0.142932 0.758543 Tl\n0.857068 0.758543 0.615611 Tl\n0.241457 0.384389 0.142932 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Rb",
"Na",
"Tl"
],
"chemical_system": "Na-Rb-Tl",
"density": 6.663500425640909,
"density_atomic": 0.028296365731669475,
"volume": 812.8252305651482,
"volume_molar": 21.282382398881637,
"formula_full": "Rb6 Na4 Tl13",
"formula_reduced": "Rb6Na4Tl13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 0.0,
"spacegroup": 204
},
{
"id": "jvasp-98564",
"created_at": "2022-09-04T14:38:08.829219Z",
"updated_at": "2022-09-04T14:38:08.829234Z",
"structure_string": "Rb4 Yb4 I12\n1.0\n4.606649 -0.000000 0.000000\n0.000000 10.352758 0.000000\n0.000000 0.000000 17.044280\nYb Rb I\n4 4 12\ndirect\n0.750000 0.834212 0.056118 Yb\n0.750000 0.334212 0.443882 Yb\n0.250000 0.665788 0.556119 Yb\n0.250000 0.165788 0.943882 Yb\n0.750000 0.070708 0.675909 Rb\n0.250000 0.929293 0.324091 Rb\n0.250000 0.429292 0.175909 Rb\n0.750000 0.570708 0.824091 Rb\n0.750000 0.975915 0.892886 I\n0.750000 0.475915 0.607114 I\n0.750000 0.336614 0.010052 I\n0.250000 0.024085 0.107114 I\n0.750000 0.836614 0.489948 I\n0.750000 0.705832 0.216099 I\n0.250000 0.163386 0.510052 I\n0.750000 0.205832 0.283901 I\n0.250000 0.663386 0.989948 I\n0.250000 0.524085 0.392886 I\n0.250000 0.794169 0.716099 I\n0.250000 0.294169 0.783901 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Rb",
"I"
],
"chemical_system": "I-Rb-Yb",
"density": 5.223245279826807,
"density_atomic": 0.02460425109328963,
"volume": 812.8676595019241,
"volume_molar": 24.47601732386169,
"formula_full": "Rb4 Yb4 I12",
"formula_reduced": "RbYbI3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-87203",
"created_at": "2022-09-04T14:36:08.256363Z",
"updated_at": "2022-09-04T14:36:08.256397Z",
"structure_string": "Sb16 Mo8 Se8\n1.0\n6.606681 0.000000 0.000000\n0.000000 6.598154 -0.493385\n0.000000 0.007967 18.654417\nSb Mo Se\n16 8 8\ndirect\n0.624724 0.923830 0.924830 Sb\n0.375276 0.076170 0.075170 Sb\n0.875276 0.923830 0.424830 Sb\n0.124913 0.923957 0.925103 Sb\n0.624913 0.076043 0.574897 Sb\n0.875087 0.076043 0.074897 Sb\n0.375087 0.923957 0.425103 Sb\n0.649801 0.795724 0.772393 Sb\n0.149801 0.204276 0.727607 Sb\n0.350199 0.204276 0.227607 Sb\n0.850199 0.795723 0.272393 Sb\n0.099731 0.795980 0.772615 Sb\n0.599731 0.204021 0.727385 Sb\n0.900269 0.204020 0.227385 Sb\n0.400269 0.795979 0.272615 Sb\n0.124724 0.076170 0.575170 Sb\n0.874673 0.672459 0.005750 Mo\n0.125326 0.327541 0.994251 Mo\n0.625326 0.672459 0.505750 Mo\n0.624494 0.327796 0.994357 Mo\n0.124494 0.672204 0.505643 Mo\n0.375505 0.672203 0.005643 Mo\n0.875505 0.327796 0.494357 Mo\n0.374674 0.327541 0.494251 Mo\n0.874824 0.410574 0.899452 Se\n0.374824 0.589426 0.600548 Se\n0.125176 0.589426 0.100548 Se\n0.625176 0.410574 0.399452 Se\n0.624987 0.588737 0.100682 Se\n0.124987 0.411262 0.399318 Se\n0.375013 0.411262 0.899318 Se\n0.875012 0.588738 0.600682 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sb",
"Mo",
"Se"
],
"chemical_system": "Mo-Sb-Se",
"density": 6.835183593410832,
"density_atomic": 0.03935035393545958,
"volume": 813.207425084022,
"volume_molar": 15.303904940416048,
"formula_full": "Sb16 Mo8 Se8",
"formula_reduced": "Sb2MoSe",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.580410366666667,
"spacegroup": 14
},
{
"id": "jvasp-24961",
"created_at": "2022-09-04T14:38:16.744316Z",
"updated_at": "2022-09-04T14:38:16.744344Z",
"structure_string": "K8 Ba2 V4 S16\n1.0\n8.232364 -0.000000 -3.536186\n-1.856898 8.725585 -4.322923\n-0.005844 -0.015725 11.337103\nK Ba V S\n8 2 4 16\ndirect\n0.250027 0.000027 0.500053 K\n0.749973 0.499973 0.499946 K\n0.701409 0.575500 0.151000 K\n0.298590 0.424499 0.849000 K\n0.749973 -0.000027 0.499946 K\n0.449590 0.075500 0.151000 K\n0.550409 0.924499 0.848999 K\n0.250027 0.500026 0.500053 K\n-0.000000 0.750000 -0.000000 Ba\n-0.000000 0.250000 -0.000000 Ba\n0.345080 0.635150 0.270301 V\n0.654920 0.364849 0.729699 V\n0.925220 0.135150 0.270300 V\n0.074779 0.864849 0.729699 V\n0.515635 0.248309 0.496618 S\n0.082735 0.608512 0.217024 S\n0.221930 0.733287 0.822556 S\n0.778070 0.266711 0.177443 S\n0.134290 0.108512 0.217024 S\n0.778069 0.910732 0.177443 S\n0.600626 0.589267 0.822556 S\n0.600626 0.233288 0.822556 S\n0.484364 0.751690 0.503381 S\n0.221930 0.089267 0.822556 S\n0.399374 0.410732 0.177444 S\n0.865709 0.891487 0.782975 S\n0.980983 0.748309 0.496618 S\n0.399373 0.766711 0.177444 S\n0.019016 0.251690 0.503381 S\n0.917265 0.391487 0.782975 S\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Ba",
"V",
"S"
],
"chemical_system": "Ba-K-S-V",
"density": 2.6621800991998925,
"density_atomic": 0.036876521088483376,
"volume": 813.5257642123153,
"volume_molar": 16.33055554657711,
"formula_full": "K8 Ba2 V4 S16",
"formula_reduced": "K4Ba(VS4)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 1.5546604246666669,
"spacegroup": 72
}
]
}