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"structure_string": "Nb1 Al1 O4\n1.0\n-1.921266 1.921266 4.797544\n1.921266 -1.921266 4.797544\n1.921266 1.921266 -4.797544\nNb Al O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.250000 0.500000 Al\n0.949373 0.449373 0.500000 O\n0.788411 0.788411 0.000000 O\n0.550626 0.050626 0.500000 O\n0.211588 0.211588 0.000000 O\n",
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{
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"structure_string": "Li12 In8 P12 O48\n1.0\n8.594864 0.000000 0.008211\n0.000000 8.951855 0.000000\n0.011775 0.000000 12.276505\nLi In P O\n12 8 12 48\ndirect\n0.825444 0.214258 0.179316 Li\n0.415571 0.583395 0.183460 Li\n0.084429 0.083394 0.316540 Li\n0.915570 0.916606 0.683460 Li\n0.065720 0.508666 0.652303 Li\n0.434279 0.008666 0.847696 Li\n0.584428 0.416606 0.816540 Li\n0.565720 0.991334 0.152304 Li\n0.325444 0.285742 0.679316 Li\n0.174555 0.785743 0.820684 Li\n0.674555 0.714258 0.320684 Li\n0.934279 0.491334 0.347696 Li\n0.740924 0.035337 0.397507 In\n0.736177 0.469711 0.601695 In\n0.763821 0.969711 0.898304 In\n0.240923 0.464663 0.897506 In\n0.259075 0.964664 0.602493 In\n0.759075 0.535337 0.102493 In\n0.236178 0.030289 0.101695 In\n0.263822 0.530290 0.398304 In\n0.609532 0.122873 0.657463 P\n0.454071 0.753179 0.990887 P\n0.045927 0.253179 0.509113 P\n0.890466 0.622874 0.842536 P\n0.390467 0.877127 0.342537 P\n0.109533 0.377127 0.157463 P\n0.884688 0.887778 0.154639 P\n0.954071 0.746821 0.490887 P\n0.615311 0.387778 0.345360 P\n0.384688 0.612222 0.654639 P\n0.115310 0.112222 0.845360 P\n0.545928 0.246821 0.009113 P\n0.878542 0.606109 0.965704 O\n0.621457 0.106109 0.534295 O\n0.087152 0.366590 0.417685 O\n0.412848 0.866590 0.082315 O\n0.378542 0.893891 0.465705 O\n0.912847 0.633411 0.582315 O\n0.587151 0.133410 0.917684 O\n0.549963 0.827459 0.899080 O\n0.455495 0.377759 0.399957 O\n0.940817 0.422107 0.196223 O\n0.559182 0.922107 0.303776 O\n0.384156 0.706545 0.315166 O\n0.115843 0.206545 0.184833 O\n0.615843 0.293455 0.684833 O\n0.884156 0.793456 0.815166 O\n0.121457 0.393891 0.034295 O\n0.044505 0.877759 0.100043 O\n0.544504 0.622242 0.600042 O\n0.955494 0.122242 0.899957 O\n0.950036 0.327459 0.600919 O\n0.450036 0.172542 0.100920 O\n0.049963 0.672542 0.399080 O\n0.960123 0.127057 0.448444 O\n0.539876 0.627057 0.051555 O\n0.039876 0.872944 0.551555 O\n0.460123 0.372943 0.948444 O\n0.888259 0.002076 0.251113 O\n0.611740 0.502076 0.248887 O\n0.111740 0.997924 0.748886 O\n0.388259 0.497924 0.751113 O\n0.676782 0.234883 0.304113 O\n0.823217 0.734884 0.195886 O\n0.323217 0.765117 0.695886 O\n0.176782 0.265117 0.804113 O\n0.761342 0.954809 0.074165 O\n0.738657 0.454809 0.425835 O\n0.238657 0.045192 0.925835 O\n0.440817 0.077893 0.696223 O\n0.731305 0.029625 0.718991 O\n0.768694 0.529625 0.781008 O\n0.268694 0.970376 0.281008 O\n0.231305 0.470376 0.218992 O\n0.800161 0.807762 0.441009 O\n0.699838 0.307762 0.058991 O\n0.199838 0.192238 0.558991 O\n0.300161 0.692238 0.941009 O\n0.059182 0.577893 0.803776 O\n0.261342 0.545192 0.574165 O\n",
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"created_at": "2022-09-04T14:35:45.972517Z",
"updated_at": "2022-09-04T14:35:45.972539Z",
"structure_string": "K8 Te2 P8 H20 O40\n1.0\n4.782786 5.686005 -0.763279\n-4.782786 5.686005 0.763279\n0.087978 -0.000000 16.919907\nK Te P H O\n8 2 8 20 40\ndirect\n0.076500 0.076500 0.250000 K\n0.923501 0.923501 0.750000 K\n0.204906 0.547647 0.930816 K\n0.547647 0.204906 0.569184 K\n0.795095 0.452354 0.069184 K\n0.452354 0.795095 0.430816 K\n0.290060 0.290059 0.750000 K\n0.709941 0.709941 0.250000 K\n0.000000 -0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.645054 0.233624 0.263902 P\n0.233624 0.645054 0.236098 P\n0.354947 0.766377 0.736098 P\n0.766377 0.354947 0.763902 P\n0.348401 0.365211 0.133326 P\n0.365211 0.348401 0.366674 P\n0.651600 0.634790 0.866674 P\n0.634790 0.651600 0.633326 P\n0.790233 0.569773 0.475449 H\n0.569773 0.790232 0.024551 H\n0.209768 0.430227 0.524552 H\n0.430228 0.209768 0.975449 H\n0.896175 0.450581 0.419113 H\n0.450581 0.896175 0.080887 H\n0.103826 0.549420 0.580887 H\n0.549420 0.103826 0.919113 H\n0.001885 0.735037 0.424080 H\n0.735037 0.001885 0.075920 H\n0.187959 0.130011 0.097302 H\n0.264964 0.998115 0.924080 H\n0.734083 0.024087 0.401862 H\n0.024087 0.734083 0.098138 H\n0.265918 0.975914 0.598138 H\n0.975914 0.265918 0.901862 H\n0.869989 0.812042 0.597302 H\n0.812042 0.869989 0.902698 H\n0.130012 0.187959 0.402698 H\n0.998116 0.264964 0.575920 H\n0.842803 0.676048 0.869666 O\n0.323953 0.157198 0.369666 O\n0.157198 0.323953 0.130334 O\n0.442353 0.365224 0.059618 O\n0.557648 0.634777 0.940382 O\n0.365224 0.442353 0.440382 O\n0.676048 0.842803 0.630334 O\n0.634777 0.557648 0.559618 O\n0.956903 0.279153 0.802348 O\n0.653750 0.233938 0.724067 O\n0.043098 0.720848 0.197652 O\n0.720848 0.043098 0.302348 O\n0.233939 0.653750 0.775933 O\n0.766062 0.346251 0.224067 O\n0.346251 0.766062 0.275933 O\n0.421457 0.157699 0.923911 O\n0.157699 0.421457 0.576089 O\n0.279153 0.956903 0.697652 O\n0.443578 0.643502 0.669993 O\n0.207378 0.003216 0.079698 O\n0.556423 0.356498 0.330007 O\n0.578544 0.842302 0.076089 O\n0.003216 0.207378 0.420302 O\n0.792623 0.996785 0.920302 O\n0.996785 0.792623 0.579698 O\n0.994249 0.257868 0.962164 O\n0.257868 0.994249 0.537836 O\n0.005752 0.742133 0.037836 O\n0.742133 0.005752 0.462164 O\n0.165840 0.921728 0.922253 O\n0.921728 0.165840 0.577748 O\n0.834161 0.078273 0.077748 O\n0.078273 0.834161 0.422253 O\n0.466818 0.215874 0.203948 O\n0.215874 0.466818 0.296052 O\n0.533183 0.784127 0.796052 O\n0.784127 0.533183 0.703948 O\n0.356499 0.556423 0.169993 O\n0.643502 0.443578 0.830008 O\n0.842302 0.578544 0.423911 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"K",
"Te",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P-Te",
"density": 2.660927047209981,
"density_atomic": 0.08468728627457678,
"volume": 921.0355347449088,
"volume_molar": 7.1110328656355275,
"formula_full": "K8 Te2 P8 H20 O40",
"formula_reduced": "K4TeP4(HO2)10",
"formula_anonymous": "AB4C4D10E20",
"energy_above_hull": 2.717407994017094,
"spacegroup": 15
},
{
"id": "jvasp-38010",
"created_at": "2022-09-04T14:37:19.447521Z",
"updated_at": "2022-09-04T14:37:19.447539Z",
"structure_string": "Na2 Ag2 C4 O8\n1.0\n3.226403 -0.007494 -0.232036\n0.124194 5.508565 -0.071736\n0.185613 0.170060 10.614785\nNa Ag C O\n2 2 4 8\ndirect\n0.375288 0.437202 0.156230 Na\n0.624709 0.562798 0.843769 Na\n0.697234 0.939111 0.335863 Ag\n0.302763 0.060889 0.664137 Ag\n0.071621 0.428159 0.441334 C\n0.928376 0.571841 0.558666 C\n0.908371 0.948038 0.060978 C\n0.091626 0.051962 0.939022 C\n0.118187 0.901664 0.848582 O\n0.881810 0.098336 0.151418 O\n0.200803 0.269691 0.938903 O\n0.799193 0.730309 0.061097 O\n0.015712 0.484914 0.667242 O\n-0.015715 0.515085 0.332758 O\n0.727323 0.769874 0.536703 O\n0.272673 0.230125 0.463296 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "Ag-C-Na-O",
"density": 3.8473605884860564,
"density_atomic": 0.08468445849762014,
"volume": 188.9366748498444,
"volume_molar": 7.111270316700717,
"formula_full": "Na2 Ag2 C4 O8",
"formula_reduced": "NaAg(CO2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.8670650325,
"spacegroup": 2
}
]
}