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{
"id": "jvasp-28826",
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"structure_string": "Te4 Mo2 W2 S4\n1.0\n3.373553 -0.000000 -0.000003\n-1.686776 2.921531 -0.000023\n-0.000044 -0.000271 34.439131\nTe Mo W S\n4 2 2 4\ndirect\n0.333377 0.666747 0.713081 Te\n0.666622 0.333253 0.038378 Te\n0.666685 0.333363 0.148696 Te\n0.333313 0.666637 0.602763 Te\n0.333322 0.666643 0.464169 Mo\n0.666676 0.333357 0.287289 Mo\n0.333316 0.666635 0.093455 W\n0.666683 0.333365 0.658003 W\n0.333321 0.666650 0.331138 S\n0.666678 0.333350 0.420320 S\n0.666635 0.333274 0.508036 S\n0.333363 0.666726 0.243422 S\n",
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{
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"structure_string": "Hg4 Mo4 O14\n1.0\n0.000000 6.092383 -0.043537\n3.965615 0.000000 0.000000\n0.000000 -3.785684 -14.023182\nHg Mo O\n4 4 14\ndirect\n0.352919 0.661403 0.935800 Hg\n0.647081 0.661403 0.564200 Hg\n0.647081 0.338598 0.064200 Hg\n0.352919 0.338598 0.435800 Hg\n0.189446 0.034220 0.684573 Mo\n0.810554 0.034220 0.815427 Mo\n0.810554 0.965781 0.315427 Mo\n0.189446 0.965781 0.184573 Mo\n0.795620 0.024599 0.431202 O\n0.865469 0.972218 0.668674 O\n0.865469 0.027783 0.168674 O\n0.134531 0.027783 0.331326 O\n0.795620 0.975402 0.931202 O\n0.204380 0.975402 0.568798 O\n0.189958 0.475737 0.696403 O\n0.810042 0.524264 0.303597 O\n0.810042 0.475737 0.803597 O\n0.204380 0.024599 0.068799 O\n0.500000 0.036644 0.250000 O\n0.500000 0.963357 0.750000 O\n0.189958 0.524264 0.196403 O\n0.134531 0.972218 0.831326 O\n",
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{
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"created_at": "2022-09-04T14:38:14.354445Z",
"updated_at": "2022-09-04T14:38:14.354465Z",
"structure_string": "Hg4 Mo4 O14\n1.0\n0.000000 6.092264 -0.043239\n3.965494 0.000000 0.000000\n0.000000 -3.786302 -14.024186\nHg Mo O\n4 4 14\ndirect\n0.352933 0.661423 0.935802 Hg\n0.647067 0.661423 0.564198 Hg\n0.647067 0.338576 0.064198 Hg\n0.352933 0.338576 0.435802 Hg\n0.189438 0.034283 0.684575 Mo\n0.810562 0.034283 0.815426 Mo\n0.810562 0.965716 0.315426 Mo\n0.189438 0.965716 0.184575 Mo\n0.795632 0.024531 0.431194 O\n0.865459 0.972261 0.668675 O\n0.865459 0.027738 0.168675 O\n0.134541 0.027738 0.331325 O\n0.795632 0.975468 0.931194 O\n0.204368 0.975468 0.568807 O\n0.189936 0.475809 0.696418 O\n0.810064 0.524190 0.303583 O\n0.810064 0.475809 0.803583 O\n0.204368 0.024531 0.068807 O\n0.500000 0.036581 0.250000 O\n0.500000 0.963418 0.750000 O\n0.189936 0.524190 0.196418 O\n0.134541 0.972261 0.831326 O\n",
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{
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"created_at": "2022-09-04T14:38:49.049209Z",
"updated_at": "2022-09-04T14:38:49.049223Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.988858 -0.000203 0.000054\n0.000490 11.390505 -0.003978\n-0.000064 0.002208 5.973821\nLi Mn P O\n4 4 4 16\ndirect\n0.992073 0.065314 0.220390 Li\n0.492177 0.434674 0.720459 Li\n0.992178 0.565321 0.279598 Li\n0.492071 0.934681 0.779549 Li\n0.987109 0.328996 0.965980 Mn\n0.487112 0.671002 0.034062 Mn\n0.487013 0.170999 0.465902 Mn\n0.987011 0.829000 0.534054 Mn\n0.497727 0.914969 0.263172 P\n0.997822 0.585026 0.763219 P\n0.497819 0.414976 0.236833 P\n0.997727 0.085033 0.736771 P\n0.390996 0.354540 0.019505 O\n0.890908 0.145460 0.519430 O\n0.411762 0.844282 0.051922 O\n0.911832 0.655711 0.551967 O\n0.411831 0.344292 0.448087 O\n0.911761 0.155721 0.948020 O\n0.807810 0.918531 0.277714 O\n0.883374 0.458748 0.741341 O\n0.807904 0.418534 0.222299 O\n0.307809 0.081467 0.722235 O\n0.883273 0.958755 0.758675 O\n0.383377 0.541256 0.258711 O\n0.891006 0.645459 0.980554 O\n0.383280 0.041248 0.241270 O\n0.307906 0.581463 0.777748 O\n0.390901 0.854540 0.480509 O\n",
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{
"id": "jvasp-32740",
"created_at": "2022-09-04T14:36:48.152841Z",
"updated_at": "2022-09-04T14:36:48.152865Z",
"structure_string": "B4 H32 C4 N4\n1.0\n4.900170 0.000000 0.000000\n-0.000000 6.449533 0.000000\n0.000000 0.000000 10.741604\nB H C N\n4 32 4 4\ndirect\n0.816784 0.250000 0.470598 B\n0.683216 0.250000 0.970597 B\n0.183216 0.750000 0.529402 B\n0.316784 0.750000 0.029402 B\n0.120859 0.250000 0.762345 H\n0.316039 0.750000 0.915446 H\n0.226059 0.121982 0.461202 H\n0.794120 0.404723 0.927823 H\n0.294120 0.904723 0.572176 H\n0.205880 0.904723 0.072177 H\n0.816039 0.250000 0.584554 H\n0.205880 0.595277 0.072177 H\n0.705880 0.095277 0.427823 H\n0.794120 0.095277 0.927823 H\n0.437392 0.111718 0.748585 H\n0.937392 0.888282 0.751414 H\n0.726059 0.621982 0.038798 H\n0.726059 0.878017 0.038798 H\n0.273941 0.121982 0.961201 H\n0.273941 0.378017 0.961201 H\n0.773941 0.621982 0.538798 H\n0.062608 0.388282 0.248586 H\n0.294120 0.595277 0.572176 H\n0.379141 0.250000 0.262345 H\n0.226059 0.378017 0.461202 H\n0.562608 0.611717 0.251414 H\n0.937392 0.611717 0.751414 H\n0.183961 0.750000 0.415446 H\n0.620859 0.750000 0.737654 H\n0.562608 0.888282 0.251414 H\n0.879141 0.750000 0.237655 H\n0.773941 0.878017 0.538798 H\n0.437392 0.388282 0.748585 H\n0.705880 0.404723 0.427823 H\n0.683961 0.250000 0.084554 H\n0.062608 0.111718 0.248586 H\n0.838356 0.750000 0.712818 C\n0.661644 0.750000 0.212818 C\n0.338356 0.250000 0.787182 C\n0.161644 0.250000 0.287182 C\n0.627127 0.750000 0.075438 N\n0.127127 0.250000 0.424562 N\n0.872873 0.750000 0.575438 N\n0.372873 0.250000 0.924562 N\n",
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{
"id": "jvasp-102420",
"created_at": "2022-09-04T14:36:42.415627Z",
"updated_at": "2022-09-04T14:36:42.415650Z",
"structure_string": "Rb2 Tl2 Cl6\n1.0\n6.781208 -0.000000 3.915132\n2.260403 6.393384 3.915132\n-0.000000 -0.000000 7.830264\nRb Tl Cl\n2 2 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762982 0.237018 0.237018 Cl\n0.237018 0.237018 0.762981 Cl\n0.237018 0.762982 0.762982 Cl\n0.237018 0.762982 0.237018 Cl\n0.762982 0.237018 0.762981 Cl\n0.762982 0.762982 0.237018 Cl\n",
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{
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"created_at": "2022-09-04T14:36:54.696615Z",
"updated_at": "2022-09-04T14:36:54.696628Z",
"structure_string": "K6 B6 O12\n1.0\n7.271538 -0.058638 -2.767291\n-3.996477 6.075104 -2.767291\n-0.031920 -0.058638 7.780241\nK B O\n6 6 12\ndirect\n0.810728 0.249999 0.689271 K\n0.249999 0.689271 0.810728 K\n0.189271 0.749999 0.310728 K\n0.310728 0.189271 0.750000 K\n0.750000 0.310728 0.189271 K\n0.689271 0.810728 0.250000 K\n0.250000 0.363425 0.136575 B\n0.749999 0.636574 0.863424 B\n0.636574 0.863424 0.749999 B\n0.863424 0.749999 0.636575 B\n0.136575 0.250000 0.363425 B\n0.363425 0.136575 0.250000 B\n0.141791 0.358208 0.250000 O\n0.749999 0.533610 0.966389 O\n0.533610 0.966389 0.749999 O\n0.966389 0.749999 0.533610 O\n0.250000 0.466389 0.033610 O\n0.466390 0.033610 0.250000 O\n0.033610 0.250000 0.466389 O\n0.641791 0.749999 0.858208 O\n0.250000 0.141791 0.358208 O\n0.749999 0.858208 0.641791 O\n0.358208 0.250000 0.141791 O\n0.858208 0.641791 0.750000 O\n",
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{
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"structure_string": "Rb4 Fe4 F16\n1.0\n6.249353 -0.000000 0.000000\n-0.000000 7.348748 0.000000\n0.000000 0.000000 7.393282\nRb Fe F\n4 4 16\ndirect\n0.465405 0.270075 0.250000 Rb\n0.465405 0.229925 0.750000 Rb\n0.534595 0.770075 0.250000 Rb\n0.534595 0.729925 0.750000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.065966 0.515231 0.750000 F\n0.065966 0.984770 0.250000 F\n0.080996 0.250000 0.500000 F\n0.919003 0.750000 0.000000 F\n0.919003 0.750000 0.500000 F\n0.080996 0.250000 0.000000 F\n0.714828 0.049376 0.038425 F\n0.285172 0.950625 0.961574 F\n0.285172 0.549376 0.461575 F\n0.285172 0.950625 0.538425 F\n0.934034 0.484769 0.250000 F\n0.285172 0.549376 0.038425 F\n0.714828 0.450625 0.538425 F\n0.714828 0.049376 0.461575 F\n0.714828 0.450625 0.961574 F\n0.934034 0.015231 0.750000 F\n",
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{
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"structure_string": "Li8 Zn4 Si4 O16\n1.0\n0.000000 5.069718 -0.008630\n10.688474 0.000000 0.000000\n0.000000 -4.998490 -6.257816\nLi Zn Si O\n8 4 4 16\ndirect\n0.683182 0.663601 0.495092 Li\n0.540991 0.576074 0.741395 Li\n0.459010 0.076074 0.758606 Li\n0.459009 0.423926 0.258605 Li\n0.540991 0.923926 0.241395 Li\n0.316819 0.163601 0.004908 Li\n0.316819 0.336398 0.504908 Li\n0.683182 0.836398 0.995093 Li\n0.190968 0.665785 0.001498 Zn\n0.809033 0.165785 0.498502 Zn\n0.809032 0.334215 -0.001498 Zn\n0.190968 0.834214 0.501499 Zn\n0.065501 0.086688 0.251812 Si\n0.934499 0.586688 0.248188 Si\n0.934500 0.913311 0.748188 Si\n0.065502 0.413312 0.751813 Si\n0.947921 0.941915 0.244940 O\n0.052080 0.441915 0.255060 O\n0.608470 0.911810 0.749130 O\n0.391531 0.411810 0.750871 O\n0.391531 0.088190 0.250870 O\n0.608470 0.588190 0.249130 O\n0.741595 0.340591 0.536362 O\n0.741595 0.159409 0.036362 O\n0.822147 0.839651 0.530539 O\n0.258406 0.840590 0.963639 O\n0.177855 0.339651 0.969462 O\n0.177854 0.160349 0.469461 O\n0.822146 0.660348 0.030539 O\n0.947921 0.558084 0.744940 O\n0.258406 0.659409 0.463638 O\n0.052080 0.058084 0.755060 O\n",
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{
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"volume_molar": 8.520958002622079,
"formula_full": "K2 Nd2 W4 O16",
"formula_reduced": "KNd(WO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.4109897916666667,
"spacegroup": 12
},
{
"id": "jvasp-28880",
"created_at": "2022-09-04T14:37:59.321707Z",
"updated_at": "2022-09-04T14:37:59.321716Z",
"structure_string": "W4 Se8\n1.0\n3.327648 0.000000 -0.000000\n-1.663825 2.881828 -0.000000\n-0.000000 -0.000000 35.411506\nW Se\n4 8\ndirect\n0.666668 0.333333 0.282055 W\n0.666668 0.333333 0.655641 W\n0.333334 0.666668 0.095218 W\n0.333334 0.666668 0.468804 W\n0.333334 0.666668 0.329563 Se\n0.333334 0.666668 0.703097 Se\n0.666668 0.333333 0.142734 Se\n0.666668 0.333333 0.516314 Se\n0.333334 0.666668 0.234546 Se\n0.333334 0.666668 0.608125 Se\n0.666668 0.333333 0.047762 Se\n0.666668 0.333333 0.421296 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Se-W",
"density": 6.684677902627835,
"density_atomic": 0.03533714122085502,
"volume": 339.58604418508895,
"volume_molar": 17.04195798511821,
"formula_full": "W4 Se8",
"formula_reduced": "WSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.0431489111111114,
"spacegroup": 164
}
]
}