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{
"id": "jvasp-112594",
"created_at": "2022-09-04T14:38:41.145528Z",
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"structure_string": "Er8 Al4 Ge12\n1.0\n4.155004 -0.000000 0.000000\n0.000000 6.779811 0.000000\n-0.000000 -0.000000 17.596537\nEr Al Ge\n8 4 12\ndirect\n0.250000 0.667141 0.704181 Er\n0.749999 0.332859 0.295820 Er\n0.749999 0.832859 0.204180 Er\n0.250000 0.167141 0.795820 Er\n0.250000 0.667421 0.913750 Er\n0.749999 0.332579 0.086250 Er\n0.749999 0.832579 0.413750 Er\n0.250000 0.167421 0.586251 Er\n0.749999 0.550904 0.564201 Al\n0.250000 0.449096 0.435799 Al\n0.250000 0.949096 0.064201 Al\n0.749999 0.050904 0.935799 Al\n0.749999 0.855947 0.812309 Ge\n0.250000 0.753579 0.533461 Ge\n0.749999 0.246420 0.466539 Ge\n0.749999 0.746420 0.033461 Ge\n0.250000 0.253579 0.966539 Ge\n0.250000 0.540268 0.171535 Ge\n0.749999 0.459732 0.828465 Ge\n0.749999 0.959732 0.671535 Ge\n0.250000 0.040268 0.328465 Ge\n0.250000 0.644053 0.312309 Ge\n0.749999 0.355947 0.687691 Ge\n0.250000 0.144053 0.187691 Ge\n",
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{
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{
"id": "jvasp-31006",
"created_at": "2022-09-04T14:37:54.025266Z",
"updated_at": "2022-09-04T14:37:54.025286Z",
"structure_string": "Er12 Al8\n1.0\n8.131189 -0.000000 0.000000\n0.000000 8.131189 0.000000\n0.000000 0.000000 7.500153\nEr Al\n12 8\ndirect\n0.500000 0.000000 0.250000 Er\n0.703090 0.296910 0.000000 Er\n0.796910 0.796910 0.500000 Er\n0.296910 0.703090 0.000000 Er\n0.850052 0.850052 0.000000 Er\n0.350052 0.649948 0.500000 Er\n0.203090 0.203090 0.500000 Er\n0.149948 0.149948 0.000000 Er\n0.000000 0.500000 0.750000 Er\n0.000000 0.500000 0.250000 Er\n0.500000 0.000000 0.750000 Er\n0.649948 0.350052 0.500000 Er\n0.380326 0.380326 0.804282 Al\n0.380326 0.380326 0.195718 Al\n0.880326 0.119674 0.695717 Al\n0.119674 0.880326 0.695717 Al\n0.619674 0.619674 0.195718 Al\n0.119674 0.880326 0.304282 Al\n0.880326 0.119674 0.304282 Al\n0.619674 0.619674 0.804282 Al\n",
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{
"id": "jvasp-57543",
"created_at": "2022-09-04T14:37:18.356120Z",
"updated_at": "2022-09-04T14:37:18.356157Z",
"structure_string": "Ti8 Cu4 S16\n1.0\n6.729506 -0.002250 10.283248\n3.064023 5.991496 10.283248\n-0.003679 -0.002250 12.289484\nTi Cu S\n8 4 16\ndirect\n0.917428 0.418525 0.917427 Ti\n0.082572 0.082572 0.581475 Ti\n0.500000 0.500000 0.500000 Ti\n0.917427 0.917428 0.418524 Ti\n0.581476 0.082572 0.082572 Ti\n0.082572 0.581476 0.082572 Ti\n0.418524 0.917428 0.917428 Ti\n0.000000 0.000000 0.000000 Ti\n0.812542 0.812543 0.812542 Cu\n0.646700 0.646701 0.646700 Cu\n0.353299 0.353300 0.353299 Cu\n0.187458 0.187458 0.187458 Cu\n0.711632 0.711633 0.711632 S\n0.288367 0.288368 0.288367 S\n0.614839 0.614840 0.138789 S\n0.201502 0.724112 0.201502 S\n0.724111 0.201502 0.201502 S\n0.385160 0.861212 0.385160 S\n0.275888 0.798498 0.798498 S\n0.201502 0.201502 0.724111 S\n0.614840 0.138789 0.614839 S\n0.138789 0.614840 0.614839 S\n0.876654 0.876655 0.876654 S\n0.798498 0.798498 0.275889 S\n0.861211 0.385161 0.385160 S\n0.385160 0.385161 0.861211 S\n0.798498 0.275889 0.798497 S\n0.123346 0.123346 0.123346 S\n",
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{
"id": "jvasp-97511",
"created_at": "2022-09-04T14:36:06.288554Z",
"updated_at": "2022-09-04T14:36:06.288581Z",
"structure_string": "K4 Cu4 Cl12\n1.0\n3.907584 0.702752 0.000000\n0.466859 10.402268 0.000000\n0.000000 0.000000 12.299793\nK Cu Cl\n4 4 12\ndirect\n0.509399 0.491220 0.167366 K\n0.490600 0.008780 0.667365 K\n0.490600 0.508780 0.832634 K\n0.509399 -0.008781 0.332634 K\n0.776659 0.362596 0.551703 Cu\n0.776659 0.862596 0.948297 Cu\n0.223340 0.137404 0.051703 Cu\n0.223340 0.637404 0.448297 Cu\n0.633766 0.586668 0.587360 Cl\n-0.113668 0.178096 0.202845 Cl\n0.895703 0.649860 -0.002757 Cl\n0.366233 0.913333 0.087360 Cl\n0.113668 0.821904 0.797154 Cl\n0.366233 0.413333 0.412640 Cl\n0.895703 0.149859 0.502757 Cl\n0.113668 0.321904 0.702845 Cl\n-0.113668 0.678096 0.297154 Cl\n0.633766 0.086667 0.912639 Cl\n0.104296 0.850141 0.497243 Cl\n0.104296 0.350140 0.002757 Cl\n",
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{
"id": "jvasp-98449",
"created_at": "2022-09-04T14:38:12.983898Z",
"updated_at": "2022-09-04T14:38:12.983920Z",
"structure_string": "K4 Al4 Si6 O20\n1.0\n0.000000 0.000000 6.504003\n-8.392941 0.000000 3.252002\n0.000000 -9.087943 3.252002\nK Al Si O\n4 4 6 20\ndirect\n0.744058 0.393216 0.867335 K\n0.004610 0.606784 0.132665 K\n0.887275 0.106784 0.367335 K\n0.361394 0.893216 0.632665 K\n0.298306 0.432743 0.697638 Al\n0.428687 0.567257 0.302362 Al\n0.481049 0.067257 0.197638 Al\n0.745944 0.932743 0.802362 Al\n0.987190 0.715819 0.553590 Si\n0.256600 0.284181 0.446410 Si\n0.453010 0.784181 0.053590 Si\n0.995887 0.000000 0.000000 Si\n0.745887 0.500000 0.500000 Si\n0.290781 0.215819 0.946410 Si\n0.273168 0.202111 0.119369 O\n0.169332 0.864785 0.079630 O\n0.113747 0.135215 0.920370 O\n0.146198 0.628504 0.658311 O\n0.433013 0.371496 0.341689 O\n0.524702 0.871496 0.158311 O\n0.554510 0.128504 0.841688 O\n0.594647 0.797889 0.880631 O\n0.142536 0.702111 0.380631 O\n0.756445 0.087604 0.127704 O\n0.849644 0.901682 0.608679 O\n0.360007 0.098317 0.391320 O\n0.501327 0.598317 0.108679 O\n0.208324 0.401682 0.891320 O\n0.971753 0.912396 0.872296 O\n-0.001038 0.364785 0.420370 O\n0.634149 0.587604 0.372296 O\n0.594049 0.412396 0.627704 O\n0.225279 0.297889 0.619368 O\n0.784116 0.635215 0.579630 O\n",
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{
"id": "jvasp-58506",
"created_at": "2022-09-04T14:37:16.801456Z",
"updated_at": "2022-09-04T14:37:16.801476Z",
"structure_string": "Al4 Cu6 Se12\n1.0\n4.965327 0.000000 -2.270873\n-1.038576 4.855495 -2.270873\n0.264988 0.327662 20.270951\nAl Cu Se\n4 6 12\ndirect\n0.760906 0.260906 0.507270 Al\n0.739095 0.239094 0.826063 Al\n0.510905 0.510906 0.007270 Al\n0.489095 0.489095 0.326063 Al\n0.250000 0.750001 0.166667 Cu\n0.256263 0.756264 0.504176 Cu\n0.243736 0.743737 0.829157 Cu\n0.006264 0.006264 0.004176 Cu\n0.993737 0.993737 0.329158 Cu\n0.000000 -0.000000 0.666667 Cu\n0.871952 0.902705 0.089626 Se\n0.625001 0.124860 0.916667 Se\n0.616176 0.146928 0.589626 Se\n0.633825 0.128048 0.243707 Se\n0.125000 0.625140 0.916667 Se\n0.396928 0.366176 0.089626 Se\n0.097295 0.603072 0.243707 Se\n0.378048 0.383825 0.743707 Se\n0.374860 0.375000 0.416667 Se\n0.875140 0.875001 0.416667 Se\n0.152704 0.621952 0.589626 Se\n0.853072 0.847296 0.743707 Se\n",
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{
"id": "jvasp-112981",
"created_at": "2022-09-04T14:38:45.649547Z",
"updated_at": "2022-09-04T14:38:45.649576Z",
"structure_string": "Tb4 Mo4 Br4 O16\n1.0\n6.573063 -0.040206 -2.042257\n-0.991786 6.903335 -1.882414\n-0.019414 0.086997 10.922930\nTb Mo Br O\n4 4 4 16\ndirect\n0.646117 0.124813 0.732702 Tb\n0.353882 0.875188 0.267298 Tb\n0.389295 0.655682 0.766986 Tb\n0.610704 0.344318 0.233014 Tb\n0.732353 0.811620 0.132740 Mo\n0.267647 0.188381 0.867260 Mo\n0.776875 0.598946 0.627888 Mo\n0.223125 0.401055 0.372112 Mo\n0.814467 0.290705 0.022659 Br\n0.185533 0.709296 0.977341 Br\n0.743128 0.014865 0.481515 Br\n0.256872 0.985136 0.518485 Br\n0.328932 0.486550 0.548283 O\n0.671067 0.513451 0.451717 O\n0.275760 0.582235 0.299045 O\n0.724239 0.417766 0.700955 O\n0.956673 0.340394 0.330523 O\n0.043326 0.659606 0.669477 O\n0.600948 0.014457 0.176110 O\n0.329599 0.274319 0.041580 O\n0.377827 0.351993 0.797469 O\n0.622173 0.648007 0.202531 O\n-0.000099 0.130803 0.793496 O\n0.000099 0.869199 0.206505 O\n0.655906 0.796285 0.701531 O\n0.670401 0.725682 0.958420 O\n0.399051 0.985544 0.823890 O\n0.344093 0.203716 0.298469 O\n",
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{
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"created_at": "2022-09-04T14:38:34.974667Z",
"updated_at": "2022-09-04T14:38:34.974675Z",
"structure_string": "Sr8 B8 O20\n1.0\n0.000000 7.767284 0.085702\n5.372750 0.000000 0.000000\n0.000000 -0.555701 -11.896733\nSr B O\n8 8 20\ndirect\n0.118593 0.953859 0.868033 Sr\n0.881407 0.453859 0.631967 Sr\n0.881407 0.046141 0.131967 Sr\n0.118593 0.546141 0.368033 Sr\n0.624100 0.910864 0.839622 Sr\n0.375900 0.410864 0.660378 Sr\n0.375900 0.089136 0.160378 Sr\n0.624100 0.589136 0.339622 Sr\n0.659330 0.930555 0.594605 B\n0.340669 0.430555 0.905395 B\n0.340669 0.069445 0.405395 B\n0.659330 0.569445 0.094605 B\n0.159575 0.546060 0.084140 B\n0.159575 0.953940 0.584140 B\n0.840424 0.453940 0.915860 B\n0.840424 0.046060 0.415860 B\n0.097574 0.095430 0.668374 O\n0.252202 0.397471 0.006186 O\n0.747798 0.897471 0.493814 O\n0.854397 0.202046 0.927587 O\n0.145603 0.702046 0.572413 O\n0.145603 0.797954 0.072413 O\n0.854397 0.297954 0.427587 O\n0.902425 0.595430 0.831626 O\n0.097574 0.404570 0.168374 O\n0.643219 0.347006 0.146946 O\n0.605488 0.713055 0.640763 O\n0.394512 0.213055 0.859237 O\n0.394512 0.286945 0.359237 O\n0.605488 0.786945 0.140763 O\n0.356781 0.652994 0.853054 O\n0.643219 0.152994 0.646946 O\n0.252202 0.102529 0.506186 O\n0.356781 0.847006 0.353054 O\n0.902425 0.904570 0.331626 O\n0.747798 0.602529 0.993814 O\n",
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{
"id": "jvasp-22973",
"created_at": "2022-09-04T14:37:32.801063Z",
"updated_at": "2022-09-04T14:37:32.801095Z",
"structure_string": "K8 Li12 Ga4 O16\n1.0\n0.000000 5.540330 0.009321\n8.778813 0.000000 0.000000\n0.000000 -3.978904 -10.209076\nK Li Ga O\n8 12 4 16\ndirect\n0.296982 0.992635 0.138964 K\n0.703019 0.492635 0.361036 K\n0.703020 0.007365 0.861036 K\n0.296982 0.507365 0.638964 K\n0.280301 0.724835 0.392048 K\n0.719699 0.224835 0.107953 K\n0.719700 0.275165 0.607953 K\n0.280302 0.775164 0.892048 K\n0.374048 0.508881 0.070780 Li\n0.374048 0.991118 0.570780 Li\n0.625954 0.491118 0.929220 Li\n0.092939 0.463555 0.203529 Li\n0.907062 0.963555 0.296471 Li\n0.625953 0.008881 0.429220 Li\n0.092939 0.036445 0.703530 Li\n0.381774 0.238463 0.299067 Li\n0.618227 0.738463 0.200933 Li\n0.618227 0.761537 0.700933 Li\n0.381774 0.261537 0.799067 Li\n0.907063 0.536445 0.796471 Li\n0.101255 0.211798 0.436948 Ga\n0.898745 0.711797 0.063053 Ga\n0.101256 0.288202 0.936948 Ga\n0.898746 0.788202 0.563053 Ga\n0.220016 0.106606 0.885555 O\n0.257378 0.049198 0.376478 O\n0.220016 0.393393 0.385555 O\n0.742623 0.549197 0.123523 O\n0.779985 0.893393 0.114445 O\n0.779985 0.606606 0.614445 O\n0.233659 0.310674 0.120578 O\n0.256065 0.677438 0.143087 O\n0.766343 0.689325 0.879423 O\n0.233659 0.189325 0.620578 O\n0.743935 0.177438 0.356913 O\n0.256066 0.822562 0.643087 O\n0.743936 0.322562 0.856914 O\n0.742624 0.950802 0.623523 O\n0.766342 0.810674 0.379422 O\n0.257378 0.450802 0.876478 O\n",
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"volume_molar": 7.470745124339581,
"formula_full": "K8 Li12 Ga4 O16",
"formula_reduced": "K2Li3GaO4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 0.9309672325,
"spacegroup": 14
},
{
"id": "jvasp-96878",
"created_at": "2022-09-04T14:36:08.300321Z",
"updated_at": "2022-09-04T14:36:08.300342Z",
"structure_string": "Na10 P6 H4 O22\n1.0\n10.698082 0.064896 -1.643838\n-0.683893 6.864147 -5.250240\n0.040453 -0.137504 6.860797\nNa P H O\n10 6 4 22\ndirect\n0.244953 0.000879 0.085108 Na\n0.755047 0.999123 0.914894 Na\n0.250493 0.583967 0.539854 Na\n0.749506 0.416035 0.460147 Na\n0.246700 0.562385 0.013936 Na\n0.753299 0.437616 0.986066 Na\n0.495715 0.779242 0.451731 Na\n0.504285 0.220759 0.548271 Na\n0.006525 0.815546 0.521070 Na\n-0.006525 0.184455 0.478932 Na\n0.027399 0.317424 0.116520 P\n0.466369 0.311426 0.110901 P\n0.972601 0.682577 0.883481 P\n0.280563 0.048348 0.623468 P\n0.719437 0.951654 0.376533 P\n0.533631 0.688575 0.889101 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.975203 0.975413 0.943188 H\n0.024797 0.024589 0.056814 H\n0.807051 0.792256 0.320159 O\n0.192949 0.207746 0.679843 O\n0.871130 0.714175 0.735115 O\n0.128870 0.285827 0.264886 O\n0.065658 0.518415 0.174776 O\n0.894830 0.318619 0.175958 O\n0.934342 0.481587 0.825225 O\n0.600675 0.387069 0.156447 O\n0.105170 0.681382 0.824044 O\n0.399325 0.612933 0.843555 O\n0.581669 0.825034 0.193831 O\n0.543308 0.844151 0.841888 O\n0.378993 0.472988 0.243509 O\n0.621007 0.527013 0.756493 O\n0.758163 0.082602 0.315081 O\n0.241837 0.917400 0.684920 O\n0.680418 0.065309 0.635780 O\n0.319582 0.934693 0.364221 O\n0.418331 0.174968 0.806170 O\n0.994323 0.841744 0.178550 O\n0.456692 0.155851 0.158114 O\n0.005677 0.158257 0.821452 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.5802056979257775,
"density_atomic": 0.08456154684159271,
"volume": 496.67965604600016,
"volume_molar": 7.121606669850948,
"formula_full": "Na10 P6 H4 O22",
"formula_reduced": "Na5P3H2O11",
"formula_anonymous": "A2B3C5D11",
"energy_above_hull": 2.14017619047619,
"spacegroup": 2
},
{
"id": "jvasp-56040",
"created_at": "2022-09-04T14:37:16.449463Z",
"updated_at": "2022-09-04T14:37:16.449491Z",
"structure_string": "Tl2 Sn4 Br10\n1.0\n7.461871 0.000000 -3.753848\n-1.888451 7.218954 -3.753848\n-0.021749 -0.028170 9.250020\nTl Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.499999 Tl\n0.671390 0.828609 -0.000001 Sn\n0.828609 0.328610 -0.000000 Sn\n0.171389 0.671390 -0.000000 Sn\n0.328610 0.171389 -0.000000 Sn\n0.018321 0.203035 0.721356 Br\n0.203035 0.703035 0.721355 Br\n0.500000 0.500000 -0.000000 Br\n0.518321 0.018322 0.721356 Br\n0.981678 0.796964 0.278643 Br\n0.703035 0.518321 0.721355 Br\n0.796965 0.296965 0.278644 Br\n0.481678 0.981678 0.278644 Br\n0.000000 0.000000 0.000000 Br\n0.296965 0.481678 0.278644 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"Br"
],
"chemical_system": "Br-Sn-Tl",
"density": 5.625420823873233,
"density_atomic": 0.03221313475788151,
"volume": 496.6918035223293,
"volume_molar": 18.694674719685814,
"formula_full": "Tl2 Sn4 Br10",
"formula_reduced": "TlSn2Br5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 140
}
]
}