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{
"id": "jvasp-46119",
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{
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"updated_at": "2022-09-04T14:38:08.069342Z",
"structure_string": "Mg6 B2 H4 O10 F2\n1.0\n0.000000 8.985238 0.016138\n3.140403 0.000000 0.000000\n0.000000 -4.452039 -7.824499\nMg B H O F\n6 2 4 10 2\ndirect\n0.972565 0.500000 0.341679 Mg\n0.665224 0.500000 0.625470 Mg\n0.629347 0.000000 0.967716 Mg\n0.374258 0.500000 0.031966 Mg\n0.348672 0.000000 0.376730 Mg\n0.038311 0.000000 0.660193 Mg\n0.672717 0.000000 0.334414 B\n0.338553 0.500000 0.668676 B\n0.134428 0.000000 0.964063 H\n0.014166 0.000000 0.168175 H\n0.853541 0.500000 0.002039 H\n0.177243 0.500000 0.159078 H\n0.849781 0.000000 0.399561 O\n0.609623 0.000000 0.448890 O\n0.802728 0.500000 0.076014 O\n0.562122 0.000000 0.158309 O\n0.301487 0.500000 0.210781 O\n0.449899 0.500000 0.845410 O\n0.206080 0.000000 0.911051 O\n0.406888 0.500000 0.559357 O\n0.161231 0.500000 0.602445 O\n0.091161 0.000000 0.291587 O\n0.911671 0.500000 0.697799 F\n0.708306 0.000000 0.788593 F\n",
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{
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"updated_at": "2022-09-04T14:38:08.160592Z",
"structure_string": "Sb2 H8 Pt1 O4 F12\n1.0\n4.971778 0.039307 -0.045413\n1.945748 7.615610 -0.041977\n0.925294 2.885888 7.991504\nSb H Pt O F\n2 8 1 4 12\ndirect\n0.352313 0.334544 0.337612 Sb\n0.647687 0.665457 0.662387 Sb\n0.746951 0.750841 0.007058 H\n0.837577 0.709969 0.192560 H\n0.239640 0.860968 0.295940 H\n0.947840 0.009588 0.299601 H\n0.052162 0.990412 0.700399 H\n0.760359 0.139034 0.704059 H\n0.162424 0.290032 0.807440 H\n0.253050 0.249159 0.992941 H\n0.000002 0.000000 0.000001 Pt\n0.242186 0.187769 0.909957 O\n0.888323 0.022346 0.770543 O\n0.757814 0.812232 0.090043 O\n0.111677 0.977654 0.229456 O\n0.368879 0.534096 0.768101 F\n0.218941 0.375850 0.119798 F\n0.631124 0.465906 0.231898 F\n0.596959 0.103863 0.329188 F\n0.104377 0.569117 0.334492 F\n0.518906 0.707907 0.443773 F\n0.069793 0.203813 0.440699 F\n0.930205 0.796186 0.559302 F\n0.481096 0.292093 0.556228 F\n0.895623 0.430885 0.665507 F\n0.403044 0.896136 0.670812 F\n0.781059 0.624151 0.880201 F\n",
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{
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"updated_at": "2022-09-04T14:38:08.249392Z",
"structure_string": "Na6 Sr2 P2 C2 O14\n1.0\n0.000000 5.181298 -0.034879\n7.187751 0.000000 0.000000\n0.000000 -0.010732 -9.416352\nNa Sr P C O\n6 2 2 2 14\ndirect\n0.236735 0.750000 0.080319 Na\n0.760153 -0.001053 0.239969 Na\n0.760153 0.501053 0.239969 Na\n0.239848 0.498947 0.760031 Na\n0.239848 0.001053 0.760031 Na\n0.763265 0.250000 0.919681 Na\n0.238056 0.250000 0.383882 Sr\n0.761945 0.750000 0.616118 Sr\n0.701116 0.250000 0.607464 P\n0.298885 0.750000 0.392536 P\n0.261864 0.250000 0.064538 C\n0.738137 0.750000 0.935462 C\n0.528347 0.750000 0.859506 O\n0.815565 0.076639 0.681962 O\n0.815565 0.423361 0.681962 O\n0.403183 0.250000 0.625724 O\n0.243003 0.750000 0.556731 O\n0.756998 0.250000 0.443269 O\n0.721075 0.750000 0.072887 O\n0.184436 0.576639 0.318038 O\n0.184436 0.923361 0.318038 O\n0.471654 0.250000 0.140494 O\n0.035792 0.250000 0.125685 O\n0.964209 0.750000 0.874315 O\n0.596818 0.750000 0.374276 O\n0.278926 0.250000 0.927112 O\n",
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{
"id": "jvasp-46795",
"created_at": "2022-09-04T14:38:08.322574Z",
"updated_at": "2022-09-04T14:38:08.322599Z",
"structure_string": "Li4 Sc2 P2 C2 O14\n1.0\n0.000000 4.804979 0.090515\n6.528101 0.000000 0.000000\n0.000000 -0.291243 -8.777435\nLi Sc P C O\n4 2 2 2 14\ndirect\n0.789881 0.000680 0.199651 Li\n0.789881 0.499319 0.199651 Li\n0.210120 0.500680 0.800350 Li\n0.210120 -0.000680 0.800350 Li\n0.233850 0.250000 0.359077 Sc\n0.766151 0.750000 0.640924 Sc\n0.280294 0.750000 0.408590 P\n0.719707 0.250000 0.591411 P\n0.261086 0.250000 0.062355 C\n0.738915 0.750000 0.937646 C\n0.525027 0.750000 0.837641 O\n0.832970 0.058897 0.675688 O\n0.832970 0.441103 0.675688 O\n0.197653 0.750000 0.578209 O\n0.394883 0.250000 0.583486 O\n0.605118 0.750000 0.416515 O\n0.018670 0.250000 0.122885 O\n0.167031 0.558897 0.324313 O\n0.167031 0.941103 0.324313 O\n0.474974 0.250000 0.162361 O\n0.981331 0.750000 0.877116 O\n0.709666 0.750000 0.080220 O\n0.802348 0.250000 0.421792 O\n0.290335 0.250000 0.919781 O\n",
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{
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"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n-5.904245 -0.000313 0.000236\n2.951777 5.082692 -0.018585\n-0.000267 -0.151382 -9.656281\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.665953 0.331932 0.899900 Li\n0.997289 0.994588 0.991080 Li\n0.994767 0.989530 0.495086 Li\n0.333706 0.667434 0.404040 Li\n0.340119 0.175961 0.217436 Ti\n0.835820 0.175968 0.217436 Ti\n0.169706 0.339432 0.716496 Ti\n0.170278 0.830642 0.712324 Cr\n0.660345 0.830642 0.712323 Cr\n0.830299 0.660622 0.210971 Cr\n0.666277 0.332575 0.487996 W\n0.336176 0.672372 0.986519 W\n0.165924 0.331868 0.099219 O\n0.166206 0.834457 0.093361 O\n0.330343 0.660714 0.604646 O\n0.482455 0.519845 0.843322 O\n0.037363 0.519842 0.843321 O\n0.830892 0.661802 0.596588 O\n0.965385 0.488095 0.341728 O\n0.516907 0.033837 0.341919 O\n0.835257 0.167444 0.597369 O\n0.000368 0.000756 0.808108 O\n0.999604 0.999233 0.311312 O\n0.663453 0.326931 0.104058 O\n0.481735 0.963487 0.838816 O\n0.332174 0.167448 0.597372 O\n0.522685 0.488091 0.341729 O\n0.668232 0.834459 0.093359 O\n",
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{
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"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n6.591472 -0.033692 -0.038344\n0.291756 6.464567 0.017577\n2.336918 0.706834 6.014399\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.157279 0.103474 0.776435 Li\n0.842721 0.896526 0.223567 Li\n0.723568 0.347074 0.895263 Mn\n0.276432 0.652926 0.104738 Mn\n0.230185 0.157053 0.226359 P\n0.813865 0.394366 0.360703 P\n0.186135 0.605634 0.639298 P\n0.769815 0.842947 0.773643 P\n0.499392 0.159255 0.347085 H\n0.500608 0.840745 0.652916 H\n0.984986 0.752744 0.609899 O\n0.282125 0.734642 0.768060 O\n0.637195 0.673751 0.948100 O\n0.331285 0.593085 0.402476 O\n0.921280 0.597949 0.227474 O\n0.078720 0.402051 0.772527 O\n0.834332 0.018878 0.874679 O\n0.362805 0.326249 0.051901 O\n0.717875 0.265358 0.231942 O\n0.015014 0.247256 0.390102 O\n0.165668 0.981122 0.125322 O\n0.352292 0.079226 0.391763 O\n0.668715 0.406914 0.597525 O\n0.647708 0.920774 0.608239 O\n",
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"structure_string": "Sr2 Y1 Tl1 Cr2 O7\n1.0\n3.834749 0.000000 -0.000000\n0.000000 3.834749 -0.000000\n0.000000 0.000000 12.628830\nSr Y Tl Cr O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.194380 Sr\n0.500000 0.500000 0.805620 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.357324 Cr\n0.000000 0.000000 0.642676 Cr\n0.000000 0.500000 0.386705 O\n0.500000 0.000000 0.386705 O\n0.000000 0.500000 0.613295 O\n0.500000 0.000000 0.613295 O\n0.000000 0.000000 0.208089 O\n0.000000 0.000000 0.791911 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Fe2 Cu1 As2 H2 O10\n1.0\n4.969919 -0.006920 -1.243292\n-1.333717 5.048406 -1.310653\n-0.215258 -0.183836 7.738568\nFe Cu As H O\n2 1 2 2 10\ndirect\n0.813528 0.397023 0.807380 Fe\n0.186471 0.602977 0.192620 Fe\n0.000000 0.000000 0.000000 Cu\n0.289429 0.794923 0.675531 As\n0.710570 0.205077 0.324470 As\n0.235441 0.350961 0.630822 H\n0.764558 0.649040 0.369179 H\n0.851314 0.217066 0.555071 O\n0.148685 0.782934 0.444930 O\n0.981444 0.242164 0.231779 O\n0.018555 0.757836 0.768221 O\n0.435797 0.936853 0.188610 O\n0.411762 0.500066 0.672869 O\n0.135150 0.324844 0.956636 O\n0.564202 0.063147 0.811391 O\n0.588237 0.499934 0.327132 O\n0.864850 0.675156 0.043365 O\n",
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"created_at": "2022-09-04T14:36:16.728375Z",
"updated_at": "2022-09-04T14:36:16.728404Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842615 0.003450\n7.642579 0.000000 0.000000\n0.000000 -0.031377 -9.706487\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991979 0.393731 0.836442 Ca\n0.008019 0.893731 0.663558 Ca\n0.008019 0.606269 0.163558 Ca\n0.991980 0.106269 0.336442 Ca\n0.529260 0.732421 0.915934 Si\n0.470738 0.232421 0.584066 Si\n0.470738 0.267579 0.084066 Si\n0.529261 0.767579 0.415934 Si\n0.428421 0.911365 0.159023 B\n0.571578 0.411365 0.340977 B\n0.571577 0.088635 0.840977 B\n0.428421 0.588635 0.659023 B\n0.810012 0.535144 0.577359 H\n0.189986 0.035144 0.922642 H\n0.810013 0.964856 0.077359 H\n0.189986 0.464856 0.422641 H\n0.678301 0.335258 0.211208 O\n0.261009 0.413738 0.336691 O\n0.738989 0.913738 0.163309 O\n0.687375 0.588991 0.354287 O\n0.312623 0.088991 0.145713 O\n0.312623 0.411009 0.645713 O\n0.687375 0.911009 0.854287 O\n0.321698 0.835258 0.288792 O\n0.678301 0.164742 0.711208 O\n0.241713 0.095458 0.535989 O\n0.325913 0.697575 0.542354 O\n0.674085 0.197575 0.957646 O\n0.674086 0.302425 0.457646 O\n0.325913 0.802425 0.042354 O\n0.758285 0.904542 0.464011 O\n0.241713 0.404542 0.035989 O\n0.261009 0.086262 0.836691 O\n0.758285 0.595458 0.964012 O\n0.321697 0.664742 0.788792 O\n0.738989 0.586262 0.663309 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.9579600516932367,
"density_atomic": 0.10021241867028965,
"volume": 359.23691372467647,
"volume_molar": 6.009375723994382,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.564916567037037,
"spacegroup": 14
}
]
}