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=nsites&page=4619",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4617",
"results": [
{
"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-98376",
"created_at": "2022-09-04T14:36:12.264092Z",
"updated_at": "2022-09-04T14:36:12.264118Z",
"structure_string": "K8 Pd4 Se40\n1.0\n10.714796 -0.000000 6.140979\n5.348569 11.284944 3.085895\n-0.254061 -0.017738 12.861378\nK Pd Se\n8 4 40\ndirect\n0.981457 0.056159 0.229052 K\n0.518544 0.770948 0.943841 K\n0.037625 0.943841 0.729044 K\n0.733333 0.729052 0.556159 K\n0.210510 0.556159 0.770955 K\n0.462376 0.270955 0.056159 K\n0.766668 0.443841 0.270948 K\n0.289490 0.229044 0.443841 K\n0.124994 0.250000 0.250000 Pd\n0.624996 0.250000 0.250000 Pd\n0.375007 0.750000 0.750000 Pd\n0.875005 0.750000 0.750000 Pd\n0.374674 0.587549 0.898993 Se\n0.811772 0.029905 0.542138 Se\n0.968397 0.309932 0.672413 Se\n0.138785 0.398993 0.087549 Se\n0.495354 0.320701 0.458525 Se\n0.004647 0.541475 0.679298 Se\n0.683939 0.041476 0.320702 Se\n0.125327 0.101007 0.412451 Se\n0.816062 0.679297 0.958523 Se\n0.859194 0.672411 0.190066 Se\n0.917442 0.200624 0.584026 Se\n0.616185 0.042138 0.529905 Se\n0.546118 0.458523 0.179297 Se\n0.297908 0.084026 0.700624 Se\n0.962211 0.412454 0.398993 Se\n0.221673 0.827588 0.309933 Se\n0.841679 0.970095 0.042135 Se\n0.658322 0.957864 0.029904 Se\n0.883816 0.470094 0.957861 Se\n0.774580 0.179298 0.041475 Se\n0.725421 0.958524 0.820701 Se\n0.202093 0.299376 0.915974 Se\n0.537790 0.601006 0.587546 Se\n0.450742 0.190068 0.827587 Se\n0.353910 0.529905 0.457864 Se\n0.640807 0.809933 0.327588 Se\n0.688229 0.457861 0.970095 Se\n0.049259 0.172413 0.809932 Se\n0.531604 0.327587 0.690068 Se\n0.582559 0.415973 0.799376 Se\n0.361216 0.912451 0.601007 Se\n0.278328 0.690066 0.172411 Se\n0.226343 0.898993 0.912454 Se\n0.998527 0.584021 0.299381 Se\n0.146091 0.542135 0.470095 Se\n0.501474 0.700619 0.415979 Se\n0.953884 0.820702 0.541476 Se\n0.273658 0.087546 0.101007 Se\n0.118072 0.799381 0.084021 Se\n0.381929 0.915979 0.200619 Se\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 4.114371279104092,
"density_atomic": 0.033062996347318636,
"volume": 1572.7552171543316,
"volume_molar": 18.214140959091832,
"formula_full": "K8 Pd4 Se40",
"formula_reduced": "K2PdSe10",
"formula_anonymous": "AB2C10",
"energy_above_hull": 1.2658596435897436,
"spacegroup": 122
},
{
"id": "jvasp-29923",
"created_at": "2022-09-04T14:37:50.640874Z",
"updated_at": "2022-09-04T14:37:50.640884Z",
"structure_string": "Nb8 P4 S40\n1.0\n7.169928 0.000000 0.000000\n0.000000 13.121661 0.000000\n0.000000 0.000000 13.833313\nNb P S\n8 4 40\ndirect\n0.937695 0.917824 0.255343 Nb\n0.932471 0.208656 0.248162 Nb\n0.062305 0.582176 0.755343 Nb\n0.062305 0.417824 0.244657 Nb\n0.067529 0.291344 0.748162 Nb\n0.932471 0.791344 0.751838 Nb\n0.937695 0.082176 0.744656 Nb\n0.067529 0.708656 0.251838 Nb\n0.618166 0.942513 0.845150 P\n0.381834 0.557487 0.345150 P\n0.381834 0.442513 0.654850 P\n0.618166 0.057487 0.154850 P\n0.913491 0.800271 0.112588 S\n0.431071 0.309508 0.725403 S\n0.902105 0.328960 0.105823 S\n0.575427 0.927749 0.230720 S\n0.424573 0.572251 0.730720 S\n0.438553 0.071640 0.032507 S\n0.110126 0.433984 0.878456 S\n0.902105 0.671039 0.894177 S\n0.148916 0.934260 0.685684 S\n0.097896 0.171039 0.605823 S\n0.424573 0.427749 0.269280 S\n0.086509 0.699729 0.612588 S\n0.561448 0.571640 0.467493 S\n0.086509 0.300271 0.387412 S\n0.179493 0.848654 0.141465 S\n0.097896 0.828960 0.394177 S\n0.568929 0.190492 0.225403 S\n0.169041 0.720979 0.869925 S\n0.431071 0.690492 0.274597 S\n0.101737 0.440243 0.618901 S\n0.169041 0.279021 0.130075 S\n0.820507 0.348654 0.358535 S\n0.851084 0.565740 0.185684 S\n0.110126 0.566016 0.121544 S\n0.889874 0.066016 0.378456 S\n0.561448 0.428360 0.532507 S\n0.830960 0.220979 0.630075 S\n0.830960 0.779021 0.369925 S\n0.148916 0.065740 0.314316 S\n0.568929 0.809508 0.774597 S\n0.575427 0.072251 0.769280 S\n0.851084 0.434260 0.814316 S\n0.898263 0.059757 0.118901 S\n0.898263 0.940243 0.881099 S\n0.179493 0.151346 0.858535 S\n0.101737 0.559757 0.381099 S\n0.438553 0.928360 0.967493 S\n0.820507 0.651346 0.641465 S\n0.889874 0.933984 0.621543 S\n0.913491 0.199729 0.887412 S\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Nb",
"P",
"S"
],
"chemical_system": "Nb-P-S",
"density": 2.742877759926781,
"density_atomic": 0.03995522052090662,
"volume": 1301.4569641228968,
"volume_molar": 15.072225059673757,
"formula_full": "Nb8 P4 S40",
"formula_reduced": "Nb2PS10",
"formula_anonymous": "AB2C10",
"energy_above_hull": 3.0631480230769226,
"spacegroup": 18
},
{
"id": "jvasp-21430",
"created_at": "2022-09-04T14:37:30.892977Z",
"updated_at": "2022-09-04T14:37:30.892998Z",
"structure_string": "Ca4 Be8 P8 O32\n1.0\n0.000000 7.845017 0.002359\n8.839444 0.000000 0.000000\n0.000000 -0.068576 -8.319258\nCa Be P O\n4 8 8 32\ndirect\n0.243722 0.586278 0.884149 Ca\n0.756277 0.086278 0.615851 Ca\n0.756278 0.413722 0.115851 Ca\n0.243722 0.913722 0.384149 Ca\n0.570364 0.804584 0.053934 Be\n0.069937 0.922831 0.765016 Be\n0.930063 0.422831 0.734984 Be\n0.930063 0.077169 0.234984 Be\n0.069937 0.577168 0.265016 Be\n0.429636 0.304585 0.446066 Be\n0.429636 0.195415 0.946066 Be\n0.570364 0.695415 0.553934 Be\n0.439005 0.581127 0.260658 P\n0.560995 0.081127 0.239342 P\n0.439004 0.918872 0.760659 P\n0.560995 0.418872 0.739342 P\n0.061380 0.301950 0.443057 P\n0.061379 0.198050 0.943057 P\n0.938620 0.698050 0.556943 P\n0.938621 0.801949 0.056943 P\n0.997248 0.410573 0.308326 O\n0.997248 0.089427 0.808326 O\n0.002752 0.589427 0.691674 O\n0.563654 0.631833 0.126954 O\n0.436346 0.131833 0.373046 O\n0.436346 0.368167 0.873046 O\n0.942463 0.636000 0.120288 O\n0.057537 0.136000 0.379712 O\n0.057537 0.364000 0.879713 O\n0.942463 0.864000 0.620288 O\n0.434347 0.692576 0.402634 O\n0.565653 0.192576 0.097366 O\n0.002752 0.910573 0.191674 O\n0.563654 0.868166 0.626955 O\n0.495207 0.575523 0.687936 O\n0.239503 0.154490 0.001180 O\n0.504793 0.424477 0.312065 O\n0.495207 0.924477 0.187935 O\n0.069041 0.690414 0.418427 O\n0.930959 0.190414 0.081573 O\n0.930959 0.309586 0.581574 O\n0.069040 0.809585 0.918427 O\n0.760497 0.845510 -0.001181 O\n0.239503 0.345510 0.501181 O\n0.565653 0.307424 0.597366 O\n0.760497 0.654490 0.498820 O\n0.741239 0.422604 0.818681 O\n0.741239 0.077396 0.318681 O\n0.258761 0.577396 0.181319 O\n0.258761 0.922604 0.681319 O\n0.504793 0.075523 0.812065 O\n0.434347 0.807424 0.902634 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Be",
"P",
"O"
],
"chemical_system": "Be-Ca-O-P",
"density": 2.855862972167737,
"density_atomic": 0.09013656202815966,
"volume": 576.9024115181431,
"volume_molar": 6.6811298595109685,
"formula_full": "Ca4 Be8 P8 O32",
"formula_reduced": "CaBe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.471248586153846,
"spacegroup": 14
},
{
"id": "jvasp-29520",
"created_at": "2022-09-04T14:37:08.153611Z",
"updated_at": "2022-09-04T14:37:08.153627Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n6.575846 0.000000 2.082795\n2.064097 10.071400 4.905283\n0.009843 0.000936 11.391018\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.836033 0.205772 0.602326 Na\n0.336032 0.102326 0.705772 Na\n0.355870 0.705772 0.102326 Na\n0.855870 0.602326 0.205772 Na\n0.144130 0.397674 0.794228 Na\n0.644130 0.294228 0.897674 Na\n0.163968 0.794228 0.397674 Na\n0.663968 0.897674 0.294228 Na\n0.750000 0.320430 0.179570 Dy\n0.250000 0.679570 0.820430 Dy\n0.250000 0.179570 0.320430 Dy\n0.750000 0.820430 0.679570 Dy\n0.821193 0.928808 0.928808 Mo\n0.678808 0.571193 0.571193 Mo\n0.178808 0.071192 0.071193 Mo\n0.321193 0.428808 0.428808 Mo\n0.750000 0.567761 0.932239 P\n0.250000 0.432239 0.067761 P\n0.250000 0.932239 0.567761 P\n0.750000 0.067761 0.432239 P\n0.418305 0.860052 0.654406 O\n0.667390 0.893137 0.850847 O\n0.807987 0.423142 0.939300 O\n0.231463 0.602493 0.361789 O\n0.332610 0.106863 0.149153 O\n0.268537 0.138211 0.897507 O\n0.195744 0.897507 0.138210 O\n0.192013 0.576859 0.060700 O\n0.768537 0.397508 0.638211 O\n0.067237 0.360052 0.154406 O\n0.411375 0.606863 0.649153 O\n0.081696 0.845594 0.639948 O\n0.170427 0.076859 0.560701 O\n0.695744 0.638211 0.397507 O\n0.088625 0.850847 0.893137 O\n0.918305 0.154406 0.360052 O\n0.731464 0.861789 0.102493 O\n0.829574 0.923141 0.439299 O\n0.588626 0.393137 0.350847 O\n0.911375 0.149153 0.106863 O\n0.567237 0.654406 0.860052 O\n0.692013 0.560701 0.076859 O\n0.932764 0.639949 0.845594 O\n0.304256 0.361790 0.602493 O\n0.804256 0.102493 0.861790 O\n0.307987 0.439300 0.923141 O\n0.167390 0.350847 0.393137 O\n0.670427 0.060701 0.576859 O\n0.329573 0.939300 0.423141 O\n0.581696 0.139948 0.345594 O\n0.432764 0.345594 0.139948 O\n0.832611 0.649154 0.606863 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Dy",
"Mo",
"P",
"O"
],
"chemical_system": "Dy-Mo-Na-O-P",
"density": 4.081166107267426,
"density_atomic": 0.06894984179410349,
"volume": 754.1714186274896,
"volume_molar": 8.734089307968516,
"formula_full": "Na8 Dy4 Mo4 P4 O32",
"formula_reduced": "Na2DyMoPO8",
"formula_anonymous": "ABCD2E8",
"energy_above_hull": 2.463529530769231,
"spacegroup": 73
},
{
"id": "jvasp-95209",
"created_at": "2022-09-04T14:35:59.483640Z",
"updated_at": "2022-09-04T14:35:59.483667Z",
"structure_string": "Ca4 H16 N24 O8\n1.0\n10.975644 0.000000 -3.422517\n0.000000 6.060509 0.000000\n-0.080163 0.000000 7.888898\nCa H N O\n4 16 24 8\ndirect\n0.512139 0.745941 0.179834 Ca\n0.012139 0.754059 0.679835 Ca\n0.487861 0.254059 0.820166 Ca\n0.987861 0.245941 0.320165 Ca\n0.109353 0.696213 0.379755 H\n0.609353 0.803787 0.879755 H\n0.890647 0.303787 0.620245 H\n0.390647 0.196213 0.120245 H\n0.696175 0.980273 0.007331 H\n0.803825 0.480273 0.492668 H\n0.303825 0.019728 0.992669 H\n0.196175 0.519728 0.507332 H\n0.702656 0.458629 0.112782 H\n0.797343 0.958629 0.387217 H\n0.297344 0.541371 0.887218 H\n0.129016 0.204193 0.703498 H\n0.629016 0.295807 0.203498 H\n0.870984 0.795808 0.296502 H\n0.370984 0.704193 0.796502 H\n0.202657 0.041371 0.612783 H\n0.629762 0.600404 0.610940 N\n0.129762 0.899596 0.110941 N\n0.608451 0.127790 0.623725 N\n0.108451 0.372210 0.123724 N\n0.391549 0.872210 0.376275 N\n0.659433 0.611615 0.480431 N\n0.340567 0.388385 0.519569 N\n0.840566 0.111615 0.019569 N\n0.159434 0.888385 0.980431 N\n0.870238 0.100404 0.889059 N\n0.891549 0.627791 0.876275 N\n0.370238 0.399596 0.389059 N\n0.900107 0.084948 0.758946 N\n0.373151 0.896946 0.512277 N\n0.645868 0.071922 0.348509 N\n0.873150 0.603054 0.012277 N\n0.354132 0.928078 0.651491 N\n0.854132 0.571922 0.151490 N\n0.400107 0.415052 0.258946 N\n0.145868 0.428078 0.848510 N\n0.599893 0.584948 0.741054 N\n0.099893 0.915052 0.241054 N\n0.626849 0.103054 0.487723 N\n0.126850 0.396946 0.987723 N\n0.382073 0.589378 0.892992 O\n0.882072 0.910622 0.392991 O\n0.617927 0.410622 0.107008 O\n0.117927 0.089378 0.607008 O\n0.388434 0.082552 0.025417 O\n0.888434 0.417448 0.525417 O\n0.611566 0.917449 0.974583 O\n0.111566 0.582552 0.474583 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 2.033553134207656,
"density_atomic": 0.0994091130507703,
"volume": 523.0908757172244,
"volume_molar": 6.057936315078445,
"formula_full": "Ca4 H16 N24 O8",
"formula_reduced": "CaH4(N3O)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 4.264619763076923,
"spacegroup": 14
},
{
"id": "jvasp-97666",
"created_at": "2022-09-04T14:35:59.541434Z",
"updated_at": "2022-09-04T14:35:59.541465Z",
"structure_string": "Mg2 P4 H24 O22\n1.0\n7.331107 -0.010252 -2.341945\n3.486888 8.467901 -0.703564\n-0.140597 0.161529 7.416320\nMg P H O\n2 4 24 22\ndirect\n0.781035 0.707396 0.645163 Mg\n0.218965 0.292604 0.354837 Mg\n0.903408 0.317009 0.601533 P\n0.096592 0.682992 0.398467 P\n0.575257 0.072224 0.755889 P\n0.424744 0.927776 0.244111 P\n0.200210 0.557095 0.822795 H\n0.799790 0.442905 0.177205 H\n0.521376 0.389091 0.863110 H\n0.478624 0.610909 0.136890 H\n0.896468 0.059723 0.265112 H\n0.103533 0.940277 0.734888 H\n0.919003 0.399067 0.030109 H\n0.027814 0.953256 0.784398 H\n0.972186 0.046744 0.215602 H\n0.386563 0.483784 0.662257 H\n0.080997 0.600933 0.969891 H\n0.613437 0.516216 0.337743 H\n0.568792 0.774375 0.883804 H\n0.431209 0.225625 0.116196 H\n0.072827 0.193106 0.894776 H\n0.671200 0.208701 0.526689 H\n0.328800 0.791299 0.473311 H\n0.265096 0.120445 0.686828 H\n-0.072827 0.806894 0.105225 H\n0.745966 0.128778 0.037982 H\n0.254034 0.871222 -0.037982 H\n0.574229 0.606448 0.818904 H\n0.425771 0.393552 0.181096 H\n0.734904 0.879555 0.313172 H\n0.935287 0.405065 0.166742 O\n0.500054 0.823856 0.427287 O\n0.064713 0.594935 0.833258 O\n0.353041 0.320944 0.164482 O\n0.646960 0.679056 0.835518 O\n0.369973 0.817156 0.073827 O\n0.630028 0.182844 0.926173 O\n0.605766 0.958407 0.220324 O\n0.394234 0.041593 0.779676 O\n0.499946 0.176144 0.572713 O\n0.952823 0.283519 0.826810 O\n0.753407 0.918983 0.786533 O\n0.212173 0.788072 0.506815 O\n0.787827 0.211928 0.493185 O\n0.047177 0.716481 0.173190 O\n0.903617 0.740614 0.445452 O\n0.096384 0.259386 0.554548 O\n0.226913 0.509387 0.441679 O\n0.773088 0.490613 0.558321 O\n0.441455 0.496472 0.801370 O\n0.246593 0.081017 0.213467 O\n0.558546 0.503529 0.198630 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 1.9919803024497817,
"density_atomic": 0.1136889485229435,
"volume": 457.38834491468543,
"volume_molar": 5.29703268280705,
"formula_full": "Mg2 P4 H24 O22",
"formula_reduced": "MgP2H12O11",
"formula_anonymous": "AB2C11D12",
"energy_above_hull": 3.0198260980769227,
"spacegroup": 2
},
{
"id": "jvasp-96993",
"created_at": "2022-09-04T14:35:56.507326Z",
"updated_at": "2022-09-04T14:35:56.507360Z",
"structure_string": "Li16 Tb4 F32\n1.0\n5.735732 0.000000 -0.000000\n0.000000 9.866378 0.000000\n0.000000 0.000000 9.846700\nTb Li F\n4 16 32\ndirect\n0.863929 0.365408 0.750000 Tb\n0.636070 0.865408 0.750000 Tb\n0.136071 0.634592 0.250000 Tb\n0.363929 0.134592 0.250000 Tb\n0.632833 0.397049 0.419980 Li\n0.132833 0.102951 0.580020 Li\n0.867167 0.897049 0.080020 Li\n0.367167 0.602951 0.919980 Li\n0.367167 0.602951 0.580020 Li\n0.867167 0.897049 0.419980 Li\n0.119382 0.369548 0.058909 Li\n0.632833 0.397049 0.080020 Li\n0.119382 0.369548 0.441091 Li\n0.619381 0.130452 0.558909 Li\n0.380618 0.869548 0.058909 Li\n0.880618 0.630452 0.941091 Li\n0.880618 0.630452 0.558909 Li\n0.380618 0.869548 0.441091 Li\n0.619381 0.130452 0.941091 Li\n0.132833 0.102951 0.919980 Li\n0.863297 0.266441 0.528402 F\n0.136703 0.733559 0.028402 F\n0.636702 0.766441 0.971598 F\n0.636702 0.766441 0.528402 F\n0.136703 0.733559 0.471598 F\n0.863297 0.266441 0.971598 F\n0.886654 0.691291 0.750000 F\n0.113346 0.308709 0.250000 F\n0.613345 0.191291 0.750000 F\n0.386654 0.808709 0.250000 F\n0.627569 0.301766 0.250000 F\n0.127569 0.198235 0.750000 F\n0.363297 0.233559 0.471598 F\n0.363297 0.233559 0.028402 F\n0.613215 0.019525 0.386582 F\n0.366641 0.511877 0.110499 F\n0.886784 0.519525 0.113418 F\n0.386785 0.980475 0.886582 F\n0.386785 0.980475 0.613418 F\n0.886784 0.519525 0.386582 F\n0.113215 0.480475 0.886582 F\n0.613215 0.019525 0.113418 F\n0.133358 0.011877 0.389501 F\n0.633358 0.488123 0.610499 F\n0.872430 0.801766 0.250000 F\n0.866641 0.988123 0.889501 F\n0.866641 0.988123 0.610499 F\n0.366641 0.511877 0.389501 F\n0.633358 0.488123 0.889501 F\n0.133358 0.011877 0.110499 F\n0.113215 0.480475 0.613418 F\n0.372431 0.698235 0.750000 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Tb",
"Li",
"F"
],
"chemical_system": "F-Li-Tb",
"density": 4.036983192480482,
"density_atomic": 0.09331813189342708,
"volume": 557.2336152140938,
"volume_molar": 6.4533447442749035,
"formula_full": "Li16 Tb4 F32",
"formula_reduced": "Li4TbF8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 0.1148715819230769,
"spacegroup": 62
},
{
"id": "jvasp-95085",
"created_at": "2022-09-04T14:36:03.075010Z",
"updated_at": "2022-09-04T14:36:03.075038Z",
"structure_string": "K8 Bi4 Mo4 P4 O32\n1.0\n6.773372 0.000000 2.048018\n1.926686 10.564166 5.852640\n-0.001508 -0.031701 12.229722\nK Bi Mo P O\n8 4 4 4 32\ndirect\n0.121981 0.764915 0.424278 K\n0.621981 0.924278 0.264914 K\n0.811173 0.575722 0.235086 K\n0.878018 0.235086 0.575722 K\n0.188826 0.424278 0.764914 K\n0.311174 0.735086 0.075722 K\n0.378018 0.075722 0.735086 K\n0.688826 0.264914 0.924278 K\n0.250000 0.827826 0.672174 Bi\n0.750000 0.672175 0.827826 Bi\n0.250000 0.327826 0.172174 Bi\n0.750000 0.172174 0.327826 Bi\n0.168801 0.081199 0.081199 Mo\n0.331199 0.418802 0.418801 Mo\n0.831199 0.918802 0.918801 Mo\n0.668801 0.581199 0.581199 Mo\n0.250000 0.071827 0.428173 P\n0.750000 0.928174 0.571826 P\n0.250000 0.571827 0.928173 P\n0.750000 0.428174 0.071827 P\n0.430357 0.138555 0.338435 O\n0.413046 0.661943 0.601939 O\n0.661604 0.418826 0.643799 O\n0.160174 0.561347 0.063209 O\n0.161604 0.143800 0.918825 O\n0.676928 0.838057 0.898060 O\n0.715269 0.063210 0.561346 O\n0.913046 0.101940 0.161943 O\n0.724230 0.081175 0.856201 O\n0.215270 0.061346 0.563210 O\n0.086954 0.898061 0.838057 O\n0.823071 0.601940 0.661943 O\n0.338396 0.581175 0.356200 O\n0.660174 0.563210 0.061346 O\n0.339826 0.436791 0.938653 O\n0.907347 0.361445 0.161565 O\n0.069643 0.161565 0.361445 O\n0.323071 0.161943 0.101939 O\n0.775769 0.643800 0.418825 O\n0.224231 0.356201 0.581174 O\n0.275770 0.918826 0.143799 O\n0.176929 0.398061 0.338057 O\n0.784730 0.938654 0.436790 O\n0.569643 0.861446 0.661565 O\n0.839825 0.438654 0.936790 O\n0.284730 0.936791 0.438653 O\n0.407347 0.661565 0.861445 O\n0.092653 0.638555 0.838435 O\n0.586954 0.338057 0.398060 O\n0.592653 0.338435 0.138555 O\n0.838396 0.856201 0.081174 O\n0.930357 0.838435 0.638555 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"Bi",
"Mo",
"P",
"O"
],
"chemical_system": "Bi-K-Mo-O-P",
"density": 4.109066003309152,
"density_atomic": 0.059342960875996185,
"volume": 876.2623103464599,
"volume_molar": 10.148028799209973,
"formula_full": "K8 Bi4 Mo4 P4 O32",
"formula_reduced": "K2BiMoPO8",
"formula_anonymous": "ABCD2E8",
"energy_above_hull": 2.4097145923076924,
"spacegroup": 73
},
{
"id": "jvasp-96509",
"created_at": "2022-09-04T14:35:55.352416Z",
"updated_at": "2022-09-04T14:35:55.352445Z",
"structure_string": "H32 C12 O8\n1.0\n5.736637 0.000000 -1.882610\n0.000000 7.829595 0.000000\n-0.079570 0.000000 9.032991\nH C O\n32 12 8\ndirect\n0.100124 0.797845 0.017828 H\n0.127450 0.980672 0.441499 H\n0.335734 0.738131 0.652453 H\n0.122399 0.425100 0.115230 H\n0.261444 0.969641 0.970430 H\n0.600124 0.702154 0.517828 H\n0.761445 0.530358 0.470430 H\n0.382690 0.941003 0.755883 H\n0.238556 0.469642 0.529570 H\n0.377602 0.925100 0.384770 H\n0.882690 0.558996 0.255883 H\n0.164266 0.238132 0.847547 H\n0.106776 0.976908 0.238921 H\n0.893224 0.023091 0.761079 H\n0.372550 0.480672 0.058501 H\n0.835734 0.761868 0.152453 H\n0.872550 0.019328 0.558501 H\n0.738556 0.030358 0.029570 H\n0.117310 0.441003 0.744117 H\n0.664266 0.261868 0.347547 H\n0.586666 0.207659 0.915504 H\n0.622399 0.074899 0.615230 H\n0.617310 0.058997 0.244117 H\n0.606777 0.523091 0.738921 H\n0.413334 0.792341 0.084496 H\n0.393224 0.476909 0.261079 H\n0.627450 0.519327 0.941499 H\n0.399876 0.297845 0.482172 H\n0.877602 0.574899 0.884770 H\n0.086666 0.292341 0.415504 H\n0.899876 0.202155 0.982172 H\n0.913334 0.707658 0.584496 H\n0.257145 0.830265 0.987609 C\n0.813174 0.085243 0.646794 C\n0.742856 0.169734 0.012391 C\n0.242856 0.330266 0.512391 C\n0.605828 0.199304 0.231760 C\n0.105828 0.300696 0.731760 C\n0.394172 0.800696 0.768240 C\n0.313174 0.414757 0.146794 C\n0.186826 0.914757 0.353206 C\n0.686827 0.585242 0.853206 C\n0.757145 0.669734 0.487608 C\n0.894172 0.699303 0.268240 C\n0.759536 0.259790 0.153913 O\n0.259536 0.240210 0.653913 O\n0.240464 0.740210 0.846087 O\n0.132190 0.735988 0.346566 O\n0.740465 0.759789 0.346087 O\n0.632190 0.764011 0.846566 O\n0.367811 0.235988 0.153434 O\n0.867811 0.264012 0.653434 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.2493696141738726,
"density_atomic": 0.12853825003920993,
"volume": 404.54884039682867,
"volume_molar": 4.685096271470147,
"formula_full": "H32 C12 O8",
"formula_reduced": "H8C3O2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 4.084197461538461,
"spacegroup": 14
},
{
"id": "jvasp-98645",
"created_at": "2022-09-04T14:35:59.933448Z",
"updated_at": "2022-09-04T14:35:59.933467Z",
"structure_string": "Mn4 H24 O12 F12\n1.0\n8.358652 0.000000 -1.462411\n0.000000 9.347799 0.000000\n0.043594 0.000000 6.361139\nMn H O F\n4 24 12 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.328798 0.075917 0.544338 H\n0.171202 0.575917 0.455662 H\n0.828798 0.424083 0.544338 H\n0.262498 0.046063 0.296030 H\n0.237501 0.546063 0.703970 H\n0.737501 0.953938 0.703970 H\n0.762498 0.453937 0.296030 H\n0.015027 0.220205 0.759673 H\n0.484972 0.720205 0.240327 H\n0.984972 0.779795 0.240327 H\n0.515027 0.279795 0.759673 H\n0.671201 0.924083 0.455662 H\n0.368959 0.595831 0.124386 H\n0.038434 0.255549 0.242498 H\n0.461565 0.755549 0.757502 H\n0.538434 0.244451 0.242498 H\n0.214064 0.318181 0.240823 H\n0.961565 0.744451 0.757502 H\n0.785935 0.681819 0.759177 H\n0.714064 0.181819 0.240823 H\n0.631041 0.404169 0.875615 H\n0.868958 0.904169 0.124386 H\n0.285935 0.818181 0.759177 H\n0.131041 0.095831 0.875614 H\n0.467138 0.614565 0.230647 O\n0.231245 0.063100 0.436605 O\n0.268754 0.563100 0.563395 O\n0.768754 0.936900 0.563395 O\n0.731245 0.436900 0.436605 O\n0.032862 0.114565 0.769353 O\n0.967138 0.885435 0.230647 O\n0.603914 0.185354 0.161156 O\n0.896085 0.685354 0.838844 O\n0.396086 0.814646 0.838844 O\n0.103914 0.314646 0.161156 O\n0.532862 0.385435 0.769353 O\n0.091010 0.843001 0.650853 F\n0.408990 0.343001 0.349147 F\n0.520781 0.893835 0.257909 F\n0.979218 0.393835 0.742091 F\n0.479218 0.106165 0.742091 F\n0.295820 0.056459 0.037721 F\n0.204180 0.556459 0.962279 F\n0.704179 0.943541 0.962279 F\n0.795820 0.443541 0.037721 F\n0.591010 0.656999 0.650853 F\n0.020781 0.606165 0.257909 F\n0.908990 0.156999 0.349147 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O",
"density": 2.2154480481035104,
"density_atomic": 0.10449666590592653,
"volume": 497.6235322839216,
"volume_molar": 5.762997994042654,
"formula_full": "Mn4 H24 O12 F12",
"formula_reduced": "MnH6(OF)3",
"formula_anonymous": "AB3C3D6",
"energy_above_hull": 2.386405276067639,
"spacegroup": 14
},
{
"id": "jvasp-89041",
"created_at": "2022-09-04T14:35:51.176333Z",
"updated_at": "2022-09-04T14:35:51.176349Z",
"structure_string": "Ba4 Mg8 V8 O32\n1.0\n7.664694 0.000075 3.694616\n3.832401 8.837261 1.847374\n-0.004786 0.000074 9.808018\nBa Mg V O\n4 8 8 32\ndirect\n0.375001 0.249999 0.750002 Ba\n0.124998 0.749999 0.250000 Ba\n0.624998 0.750000 0.249999 Ba\n0.875001 0.250000 0.750001 Ba\n0.957159 0.249998 0.085680 Mg\n0.042841 0.750001 0.914320 Mg\n0.457158 0.585679 0.749998 Mg\n0.792840 0.914318 0.750002 Mg\n0.707159 0.749998 0.585681 Mg\n0.542841 0.414320 0.250002 Mg\n0.292840 0.250001 0.414319 Mg\n0.207159 0.085681 0.249999 Mg\n0.750000 0.081344 0.418656 V\n0.250000 0.418652 0.081348 V\n0.668653 0.081348 0.081346 V\n0.168653 0.581345 0.581348 V\n0.250000 0.918655 0.581345 V\n0.750000 0.581347 0.918653 V\n0.831346 0.418654 0.418653 V\n0.331346 0.918651 0.918655 V\n0.957654 0.733495 0.585756 O\n0.776910 0.414242 0.266505 O\n0.543411 0.233495 0.414244 O\n0.191148 0.266507 0.085757 O\n0.457654 0.085755 0.233497 O\n0.276910 0.766504 0.914243 O\n0.349647 0.585368 0.411108 O\n0.223089 0.585756 0.733495 O\n0.346123 0.914631 0.088891 O\n0.260757 0.088889 0.585367 O\n0.935014 0.411107 0.914632 O\n0.150352 0.088892 0.914632 O\n0.564985 0.585368 0.088892 O\n0.239242 0.914633 0.411110 O\n0.153877 0.411109 0.585369 O\n0.650352 0.414631 0.588893 O\n0.653876 0.085368 0.911110 O\n0.739242 0.911110 0.414634 O\n0.043411 0.914243 0.733495 O\n0.064986 0.588892 0.085368 O\n0.435014 0.414631 0.911108 O\n0.760757 0.085366 0.588890 O\n0.846123 0.588890 0.414631 O\n0.723089 0.233495 0.085757 O\n0.042345 0.266504 0.414244 O\n0.308851 0.414242 0.233493 O\n0.956588 0.085756 0.266505 O\n0.542345 0.914244 0.766504 O\n0.808851 0.733492 0.914243 O\n0.456588 0.766504 0.585757 O\n0.849647 0.911107 0.085368 O\n0.691148 0.585757 0.766507 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"V",
"O"
],
"chemical_system": "Ba-Mg-O-V",
"density": 4.156381420537027,
"density_atomic": 0.0782544942272059,
"volume": 664.4985762609621,
"volume_molar": 7.695584540505977,
"formula_full": "Ba4 Mg8 V8 O32",
"formula_reduced": "BaMg2V2O8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.236509266923077,
"spacegroup": 142
}
]
}