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"results": [
{
"id": "jvasp-22440",
"created_at": "2022-09-04T14:37:49.735078Z",
"updated_at": "2022-09-04T14:37:49.735097Z",
"structure_string": "Sr4 Be4 F16\n1.0\n0.000000 5.383236 0.025358\n8.236757 0.000000 0.000000\n0.000000 -5.218972 -6.854755\nSr Be F\n4 4 16\ndirect\n0.031446 0.308031 0.331052 Sr\n0.968555 0.808031 0.168948 Sr\n0.968555 0.691969 0.668948 Sr\n0.031447 0.191969 0.831053 Sr\n0.431377 0.953590 0.683628 Be\n0.568625 0.453590 0.816373 Be\n0.568625 0.046410 0.316373 Be\n0.431376 0.546411 0.183628 Be\n0.299625 0.542718 0.303760 F\n0.700376 0.042718 0.196240 F\n0.760672 0.317421 0.970913 F\n0.239330 0.817421 0.529088 F\n0.239330 0.682579 0.029087 F\n0.760671 0.182579 0.470913 F\n0.410357 0.123469 0.597951 F\n0.208163 0.411965 0.678512 F\n0.589644 0.876531 0.402050 F\n0.410357 0.376531 0.097950 F\n0.299625 0.957283 0.803760 F\n0.791839 0.911965 0.821489 F\n0.791838 0.588035 0.321489 F\n0.208163 0.088035 0.178511 F\n0.589645 0.623470 0.902050 F\n0.700377 0.457282 0.696241 F\n",
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{
"id": "jvasp-88389",
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"updated_at": "2022-09-04T14:35:48.963365Z",
"structure_string": "Na2 Ga2 Si4 O12\n1.0\n5.190564 -0.002452 1.190269\n1.353708 6.347134 0.620754\n-0.001952 0.008093 6.519502\nNa Ga Si O\n2 2 4 12\ndirect\n0.250000 0.700015 0.299984 Na\n0.750000 0.299984 0.700015 Na\n0.250000 0.097517 0.902483 Ga\n0.750000 0.902482 0.097517 Ga\n0.733412 0.800091 0.616989 Si\n0.266588 0.199908 0.383010 Si\n0.766588 0.383010 0.199908 Si\n0.233413 0.616989 0.800091 Si\n0.365118 0.032919 0.191398 O\n0.134883 0.808601 0.967081 O\n0.492461 0.342201 0.364051 O\n0.694149 0.618625 0.098854 O\n0.805851 0.901145 0.381374 O\n0.305851 0.381374 0.901145 O\n0.194149 0.098854 0.618625 O\n0.992461 0.364051 0.342201 O\n0.507539 0.657798 0.635948 O\n0.007539 0.635948 0.657798 O\n0.865117 0.191398 0.032919 O\n0.634883 0.967081 0.808601 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ga-Na-O-Si",
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"density_atomic": 0.09310567146263084,
"volume": 214.80968544464295,
"volume_molar": 6.468070811794815,
"formula_full": "Na2 Ga2 Si4 O12",
"formula_reduced": "NaGa(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-31822",
"created_at": "2022-09-04T14:37:04.274298Z",
"updated_at": "2022-09-04T14:37:04.274317Z",
"structure_string": "Sb2 Kr6 F22\n1.0\n7.136516 -0.068229 3.511253\n-0.338832 7.952100 2.999912\n-0.065096 0.014342 8.976062\nSb Kr F\n2 6 22\ndirect\n0.292329 0.678139 0.780504 Sb\n0.707671 0.321861 0.219495 Sb\n0.807686 0.854689 0.712179 Kr\n0.192314 0.145311 0.287820 Kr\n0.227146 0.164517 0.778034 Kr\n0.772855 0.835483 0.221966 Kr\n0.693602 0.330389 0.726750 Kr\n0.306398 0.669610 0.273249 Kr\n0.128549 0.555215 0.260792 F\n0.871452 0.444785 0.739207 F\n0.774789 0.444895 0.330666 F\n0.225211 0.555105 0.669334 F\n0.484266 0.799669 0.312017 F\n0.515734 0.200331 0.687982 F\n0.669043 0.530523 0.063622 F\n0.024065 0.893130 0.148662 F\n0.036673 0.681651 0.939788 F\n0.632586 0.198304 0.113601 F\n0.367414 0.801696 0.886399 F\n0.448735 0.317630 0.380838 F\n0.551265 0.682369 0.619161 F\n0.261661 0.887625 0.619065 F\n0.738339 0.112374 0.380934 F\n0.674294 0.927796 0.915059 F\n0.325706 0.072204 0.084940 F\n0.946465 0.790710 0.504324 F\n0.053535 0.209289 0.495675 F\n0.975935 0.106870 0.851337 F\n0.963327 0.318348 0.060212 F\n0.330957 0.469477 0.936377 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.7856775266725387,
"density_atomic": 0.05874365930463531,
"volume": 510.69341534249264,
"volume_molar": 10.25155877465878,
"formula_full": "Sb2 Kr6 F22",
"formula_reduced": "SbKr3F11",
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},
{
"id": "jvasp-24624",
"created_at": "2022-09-04T14:37:18.133316Z",
"updated_at": "2022-09-04T14:37:18.133334Z",
"structure_string": "Ag3 P11\n1.0\n6.038661 0.009124 2.785980\n1.754783 6.358517 3.770995\n-0.001264 0.012239 7.598042\nAg P\n3 11\ndirect\n0.017859 0.707295 0.707293 Ag\n0.804041 0.409930 0.409930 Ag\n-0.005695 0.006200 0.006200 Ag\n0.044574 0.190103 0.190102 P\n0.051073 0.507692 0.507691 P\n0.731210 0.917346 0.917346 P\n0.531767 0.733341 0.225053 P\n0.531767 0.225054 0.733340 P\n0.508805 0.387603 0.085187 P\n0.508805 0.085186 0.387603 P\n0.272407 0.393214 0.942194 P\n0.272406 0.942195 0.393213 P\n0.265690 0.650898 0.187942 P\n0.265691 0.187942 0.650898 P\n",
"nsites": 14,
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"elements": [
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"density": 3.7852931507801086,
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"volume": 291.4233050749056,
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"formula_full": "Ag3 P11",
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"formula_anonymous": "A3B11",
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"spacegroup": 8
},
{
"id": "jvasp-52342",
"created_at": "2022-09-04T14:35:54.681899Z",
"updated_at": "2022-09-04T14:35:54.681915Z",
"structure_string": "Li2 Cu2 F8\n1.0\n5.165579 -0.000000 0.000000\n-0.000000 5.165579 0.000000\n2.582789 2.582789 4.816551\nLi Cu F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.047402 0.194267 0.258332 F\n0.194267 0.694267 0.258332 F\n0.305734 0.452599 0.741668 F\n0.547402 0.047402 0.258332 F\n0.452599 0.952599 0.741668 F\n0.694267 0.547402 0.258332 F\n0.805734 0.305734 0.741668 F\n0.952599 0.805734 0.741668 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.785167150835516,
"density_atomic": 0.09336993730956196,
"volume": 128.52102449436995,
"volume_molar": 6.449764167704198,
"formula_full": "Li2 Cu2 F8",
"formula_reduced": "LiCuF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0083667137499998,
"spacegroup": 140
},
{
"id": "jvasp-8792",
"created_at": "2022-09-04T14:37:07.204213Z",
"updated_at": "2022-09-04T14:37:07.204235Z",
"structure_string": "Li2 Sb2 S4\n1.0\n7.885630 0.000000 -0.000000\n7.885630 6.720777 -0.025597\n3.942815 4.468486 3.175376\nLi Sb S\n2 2 4\ndirect\n0.252883 0.500001 -0.000001 Li\n0.497116 -0.000000 0.000000 Li\n-0.017695 0.000000 -0.000000 Sb\n0.767694 0.500001 -0.000001 Sb\n0.524892 0.479304 0.528612 S\n0.225108 0.020697 0.471389 S\n0.012111 0.520697 0.471389 S\n0.737889 -0.020697 0.528612 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.7851532282929634,
"density_atomic": 0.04728435893985098,
"volume": 169.18913948218184,
"volume_molar": 12.736010162812159,
"formula_full": "Li2 Sb2 S4",
"formula_reduced": "LiSbS2",
"formula_anonymous": "ABC2",
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"spacegroup": 15
},
{
"id": "jvasp-57040",
"created_at": "2022-09-04T14:37:29.609228Z",
"updated_at": "2022-09-04T14:37:29.609248Z",
"structure_string": "Ba1 Zr1 P2 O8\n1.0\n2.654413 -4.597578 -0.000000\n2.654413 4.597578 0.000000\n-0.000000 -0.000000 7.522330\nBa Zr P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zr\n0.333332 0.666666 0.252308 P\n0.666666 0.333332 0.747692 P\n0.824277 0.175722 0.673322 O\n0.175722 0.351444 0.326678 O\n0.175722 0.824277 0.326678 O\n0.351444 0.175722 0.673322 O\n0.824276 0.648555 0.673322 O\n0.666666 0.333332 0.949024 O\n0.333332 0.666666 0.050976 O\n0.648555 0.824276 0.326678 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-P-Zr",
"density": 3.784931882186714,
"density_atomic": 0.06535837818992107,
"volume": 183.60308704616116,
"volume_molar": 9.214030284687627,
"formula_full": "Ba1 Zr1 P2 O8",
"formula_reduced": "BaZr(PO4)2",
"formula_anonymous": "ABC2D8",
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},
{
"id": "jvasp-56626",
"created_at": "2022-09-04T14:36:34.917717Z",
"updated_at": "2022-09-04T14:36:34.917745Z",
"structure_string": "Ca3 Fe2 Cl2 O5\n1.0\n3.774124 0.000000 -0.610271\n-0.098680 3.772833 -0.610271\n-0.027619 -0.028351 11.804551\nCa Fe Cl O\n3 2 2 5\ndirect\n0.346959 0.346960 0.693920 Ca\n0.653039 0.653040 0.306080 Ca\n0.499999 0.500000 0.000000 Ca\n0.081827 0.081827 0.163653 Fe\n0.918172 0.918172 0.836347 Fe\n0.203711 0.203711 0.407422 Cl\n0.796288 0.796289 0.592578 Cl\n0.410351 0.910351 0.820703 O\n0.910350 0.410351 0.820703 O\n0.589648 0.089648 0.179297 O\n0.089648 0.589648 0.179297 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.7849138732961087,
"density_atomic": 0.07144726192460671,
"volume": 167.95605145320698,
"volume_molar": 8.428791527875125,
"formula_full": "Ca3 Fe2 Cl2 O5",
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"formula_anonymous": "A2B2C3D5",
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"spacegroup": 139
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{
"id": "jvasp-91590",
"created_at": "2022-09-04T14:36:02.428671Z",
"updated_at": "2022-09-04T14:36:02.428690Z",
"structure_string": "Li2 Sb2 S4\n1.0\n3.150972 3.943174 -2.322029\n-3.150972 3.943174 2.322029\n3.274040 -3.943174 4.396275\nLi Sb S\n2 2 4\ndirect\n0.872368 0.122368 0.250000 Li\n0.127631 0.877630 0.750000 Li\n0.642658 0.392658 0.749999 Sb\n0.357341 0.607341 0.250000 Sb\n0.620744 0.849980 0.757962 S\n0.092019 0.362782 0.742037 S\n0.379256 0.150019 0.242038 S\n0.907980 0.637217 0.257962 S\n",
"nsites": 8,
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"density": 3.784882453246408,
"density_atomic": 0.04728097640188724,
"volume": 169.2012434768728,
"volume_molar": 12.736921312309498,
"formula_full": "Li2 Sb2 S4",
"formula_reduced": "LiSbS2",
"formula_anonymous": "ABC2",
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"spacegroup": 15
},
{
"id": "jvasp-12762",
"created_at": "2022-09-04T14:38:13.209152Z",
"updated_at": "2022-09-04T14:38:13.209185Z",
"structure_string": "Pa2 Cl10\n1.0\n6.786320 -0.047537 -1.103565\n-2.564879 6.283135 -1.103565\n-0.040652 -0.060048 8.447630\nPa Cl\n2 10\ndirect\n0.073153 0.926848 0.250001 Pa\n0.926847 0.073152 0.750000 Pa\n0.147295 0.884341 0.938929 Cl\n0.115659 0.852706 0.561072 Cl\n0.704456 0.295544 0.750000 Cl\n0.295545 0.704456 0.250001 Cl\n0.599685 0.737652 0.655667 Cl\n0.262348 0.400315 0.844334 Cl\n0.400315 0.262348 0.344334 Cl\n0.737652 0.599685 0.155667 Cl\n0.884341 0.147294 0.438929 Cl\n0.852705 0.115659 0.061072 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.78487470485961,
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"volume": 358.2679031866695,
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},
{
"id": "jvasp-121167",
"created_at": "2022-09-04T14:38:49.969637Z",
"updated_at": "2022-09-04T14:38:49.969663Z",
"structure_string": "Li2 V1 O3\n1.0\n4.668787 -1.939961 -0.515827\n4.668787 1.939961 -0.515827\n-0.557196 0.000000 2.794178\nLi V O\n2 1 3\ndirect\n0.825341 0.825341 0.825537 Li\n0.174659 0.174659 0.174463 Li\n0.500000 0.500000 0.500000 V\n0.650286 0.650286 0.149932 O\n1.000000 1.000000 0.499999 O\n0.349714 0.349714 0.850068 O\n",
"nsites": 6,
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],
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"volume": 49.500064977852595,
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"formula_full": "Li2 V1 O3",
"formula_reduced": "Li2VO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 71
},
{
"id": "jvasp-111129",
"created_at": "2022-09-04T14:38:48.887175Z",
"updated_at": "2022-09-04T14:38:48.887200Z",
"structure_string": "Al1 Sn1 F5\n1.0\n5.444979 0.011124 -1.566106\n-0.966666 3.426350 -4.407527\n0.023453 -0.011124 5.665681\nAl Sn F\n1 1 5\ndirect\n0.500000 0.499999 -0.000001 Al\n0.000000 0.000000 0.000000 Sn\n0.769265 0.499999 0.269264 F\n0.230734 0.500001 0.730734 F\n0.282702 0.282702 -0.000001 F\n0.717297 0.717297 -0.000002 F\n0.500000 -0.000000 0.500000 F\n",
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"volume": 105.60305191758682,
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"formula_full": "Al1 Sn1 F5",
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"spacegroup": 71
}
]
}