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{
"id": "jvasp-63014",
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"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842816 0.001983\n7.642957 0.000000 0.000000\n0.000000 -0.034316 -9.706679\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991971 0.393734 0.836443 Ca\n0.008028 0.893734 0.663558 Ca\n0.008029 0.606266 0.163558 Ca\n0.991972 0.106266 0.336443 Ca\n0.529274 0.732432 0.915928 Si\n0.470726 0.232431 0.584072 Si\n0.470726 0.267569 0.084072 Si\n0.529274 0.767569 0.415928 Si\n0.428438 0.911357 0.159021 B\n0.571563 0.411357 0.340979 B\n0.571562 0.088644 0.840979 B\n0.428438 0.588644 0.659021 B\n0.809998 0.535167 0.577346 H\n0.190002 0.035167 0.922654 H\n0.809999 0.964834 0.077346 H\n0.190002 0.464834 0.422654 H\n0.678278 0.335247 0.211213 O\n0.261002 0.413732 0.336695 O\n0.738999 0.913732 0.163305 O\n0.687371 0.588975 0.354286 O\n0.312629 0.088975 0.145715 O\n0.312629 0.411025 0.645715 O\n0.687371 0.911026 0.854286 O\n0.321723 0.835248 0.288787 O\n0.678277 0.164753 0.711213 O\n0.241707 0.095476 0.535992 O\n0.325932 0.697581 0.542353 O\n0.674068 0.197580 0.957648 O\n0.674069 0.302420 0.457648 O\n0.325932 0.802420 0.042353 O\n0.758293 0.904525 0.464009 O\n0.241707 0.404524 0.035991 O\n0.261001 0.086268 0.836695 O\n0.758293 0.595476 0.964009 O\n0.321723 0.664753 0.788787 O\n0.738999 0.586269 0.663305 O\n",
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{
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"structure_string": "B2 Br1\n1.0\n5.315384 0.000000 0.000000\n0.000000 3.315730 0.000000\n0.000000 0.000000 3.234186\nB Br\n2 1\ndirect\n0.007229 0.000000 0.753345 B\n0.007229 0.000000 0.246656 B\n0.385542 0.000000 0.000000 Br\n",
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{
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"updated_at": "2022-09-04T14:38:45.363500Z",
"structure_string": "Rb4 Ge4 Cl12\n1.0\n7.166605 -0.000000 0.000000\n0.000000 7.766774 0.000000\n-0.000000 -0.000000 10.670260\nRb Ge Cl\n4 4 12\ndirect\n0.971087 0.422123 0.750917 Rb\n0.471087 0.077877 0.250917 Rb\n0.528914 0.922123 0.750917 Rb\n0.028914 0.577876 0.250917 Rb\n0.486984 0.476025 0.515699 Ge\n0.513017 0.523974 0.015699 Ge\n0.013016 0.976025 0.515699 Ge\n0.986984 0.023974 0.015699 Ge\n0.574446 0.499256 0.239752 Cl\n0.925555 -0.000744 0.239752 Cl\n0.700971 0.181239 0.968036 Cl\n0.425555 0.500743 0.739752 Cl\n0.799030 0.681238 0.968036 Cl\n0.172109 0.287781 0.040794 Cl\n0.299029 0.818761 0.468036 Cl\n0.827892 0.712218 0.540794 Cl\n0.074445 0.000744 0.739752 Cl\n0.327892 0.787781 0.040794 Cl\n0.200971 0.318761 0.468036 Cl\n0.672109 0.212219 0.540794 Cl\n",
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"elements": [
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{
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"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842749 0.004017\n7.642463 0.000000 0.000000\n0.000000 -0.030450 -9.706724\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991967 0.393734 0.836438 Ca\n0.008033 0.893734 0.663561 Ca\n0.008033 0.606266 0.163561 Ca\n0.991967 0.106266 0.336439 Ca\n0.529252 0.732420 0.915934 Si\n0.470749 0.232420 0.584065 Si\n0.470749 0.267579 0.084065 Si\n0.529251 0.767579 0.415935 Si\n0.428438 0.911363 0.159018 B\n0.571562 0.411363 0.340982 B\n0.571562 0.088637 0.840982 B\n0.428438 0.588637 0.659017 B\n0.810024 0.535200 0.577336 H\n0.189976 0.035200 0.922663 H\n0.810024 0.964800 0.077336 H\n0.189976 0.464800 0.422664 H\n0.678290 0.335260 0.211214 O\n0.260998 0.413722 0.336700 O\n0.739002 0.913721 0.163299 O\n0.687365 0.588984 0.354292 O\n0.312635 0.088984 0.145708 O\n0.312635 0.411016 0.645707 O\n0.687365 0.911015 0.854292 O\n0.321711 0.835259 0.288786 O\n0.678290 0.164740 0.711214 O\n0.241713 0.095466 0.535982 O\n0.325923 0.697587 0.542357 O\n0.674078 0.197587 0.957642 O\n0.674078 0.302413 0.457642 O\n0.325922 0.802413 0.042357 O\n0.758288 0.904534 0.464017 O\n0.241713 0.404534 0.035982 O\n0.260998 0.086278 0.836700 O\n0.758288 0.595466 0.964017 O\n0.321711 0.664740 0.788786 O\n0.739002 0.586278 0.663299 O\n",
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{
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"created_at": "2022-09-04T14:38:49.194436Z",
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"structure_string": "B1 Br1 N1\n1.0\n2.613982 0.000000 0.000000\n0.000000 5.455845 0.000000\n0.000000 0.000000 4.122332\nB Br N\n1 1 1\ndirect\n0.000000 0.000000 -0.013406 B\n0.500000 0.500000 0.486785 Br\n0.500000 0.000000 -0.013380 N\n",
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{
"id": "jvasp-63195",
"created_at": "2022-09-04T14:35:46.000551Z",
"updated_at": "2022-09-04T14:35:46.000591Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842603 0.002245\n7.642604 0.000000 0.000000\n0.000000 -0.033624 -9.706613\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991983 0.393728 0.836445 Ca\n0.008018 0.893728 0.663556 Ca\n0.008018 0.606271 0.163556 Ca\n0.991982 0.106272 0.336445 Ca\n0.529259 0.732419 0.915938 Si\n0.470742 0.232420 0.584062 Si\n0.470741 0.267580 0.084062 Si\n0.529258 0.767580 0.415938 Si\n0.428421 0.911368 0.159027 B\n0.571579 0.411368 0.340973 B\n0.571579 0.088632 0.840973 B\n0.428421 0.588631 0.659027 B\n0.810016 0.535134 0.577367 H\n0.189984 0.035134 0.922633 H\n0.810016 0.964865 0.077367 H\n0.189984 0.464865 0.422633 H\n0.678306 0.335265 0.211203 O\n0.261005 0.413739 0.336686 O\n0.738995 0.913739 0.163314 O\n0.687372 0.588990 0.354290 O\n0.312628 0.088990 0.145711 O\n0.312629 0.411009 0.645711 O\n0.687372 0.911009 0.854289 O\n0.321693 0.835265 0.288798 O\n0.678307 0.164734 0.711203 O\n0.241715 0.095461 0.535979 O\n0.325916 0.697576 0.542363 O\n0.674084 0.197576 0.957637 O\n0.674084 0.302423 0.457637 O\n0.325916 0.802423 0.042364 O\n0.758286 0.904538 0.464022 O\n0.241714 0.404538 0.035979 O\n0.261005 0.086261 0.836686 O\n0.758286 0.595461 0.964022 O\n0.321694 0.664734 0.788797 O\n0.738995 0.586260 0.663314 O\n",
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{
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"created_at": "2022-09-04T14:38:09.124385Z",
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"structure_string": "Y4 Mg8\n1.0\n3.018114 -5.227526 -0.000000\n3.018114 5.227526 0.000000\n0.000000 -0.000000 9.786138\nY Mg\n4 8\ndirect\n0.333332 0.666666 0.065300 Y\n0.666666 0.333332 0.565300 Y\n0.666666 0.333332 0.934700 Y\n0.333332 0.666666 0.434700 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.342250 0.171125 0.250000 Mg\n0.171125 0.342250 0.750000 Mg\n0.171124 0.828874 0.750000 Mg\n0.828874 0.171124 0.250000 Mg\n0.828874 0.657749 0.250000 Mg\n0.657749 0.828874 0.750000 Mg\n",
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{
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"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
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{
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"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",
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{
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"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.780864 -0.004918 -0.899958\n-1.015486 6.862227 -0.100765\n-0.001768 -0.034938 12.905118\nCa Si H O\n12 6 4 26\ndirect\n0.684833 0.811687 0.125261 Ca\n0.809163 0.796964 0.513137 Ca\n0.434222 0.965121 0.676932 Ca\n0.108996 0.526492 0.709273 Ca\n0.921500 0.803754 0.898667 Ca\n0.078498 0.196246 0.101332 Ca\n0.190835 0.203036 0.486862 Ca\n0.891002 0.473508 0.290727 Ca\n0.404096 0.521862 0.295811 Ca\n0.565777 0.034879 0.323067 Ca\n0.595902 0.478138 0.704188 Ca\n0.315165 0.188313 0.874739 Ca\n0.715425 0.301097 0.509186 Si\n0.810839 0.283165 0.884205 Si\n0.189160 0.716835 0.115795 Si\n0.612352 0.288939 0.097913 Si\n0.387646 0.711061 0.902086 Si\n0.284574 0.698903 0.490814 Si\n0.199838 0.026311 0.271058 H\n0.061275 0.110621 0.675991 H\n0.800161 0.973689 0.728941 H\n0.938724 0.889379 0.324008 H\n0.846381 0.128680 0.486002 O\n0.235055 0.160425 0.299497 O\n0.255251 0.845535 0.822337 O\n0.185467 0.202329 0.684541 O\n0.521444 0.217111 0.566802 O\n0.013185 0.853011 0.089955 O\n0.478555 0.782889 0.433197 O\n0.986813 0.146989 0.910045 O\n0.112708 0.511391 0.169494 O\n0.748769 0.337681 0.000499 O\n0.611041 0.811872 0.948011 O\n0.163870 0.512320 0.417057 O\n0.836128 0.487680 0.582942 O\n0.386018 0.508875 0.834908 O\n0.383454 0.818176 0.196106 O\n0.251230 0.662319 0.999500 O\n0.613981 0.491125 0.165092 O\n0.640294 0.371793 0.390876 O\n0.764943 0.839575 0.700503 O\n0.616545 0.181824 0.803894 O\n0.359705 0.628207 0.609123 O\n0.887290 0.488609 0.830506 O\n0.153617 0.871320 0.513998 O\n0.744747 0.154465 0.177663 O\n0.814531 0.797671 0.315459 O\n0.388958 0.188128 0.051989 O\n",
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{
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"structure_string": "Sc2 Al2\n1.0\n0.000000 0.000000 4.358920\n3.339671 0.000000 0.000000\n-1.669836 5.548211 -0.000000\nSc Al\n2 2\ndirect\n0.250000 0.162336 0.324673 Sc\n0.750000 0.837662 0.675327 Sc\n0.250000 0.429535 0.859075 Al\n0.750000 0.570463 0.140925 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-Sc",
"density": 2.9580028153187063,
"density_atomic": 0.04952499478340285,
"volume": 80.7672977552843,
"volume_molar": 12.159800897178853,
"formula_full": "Sc2 Al2",
"formula_reduced": "ScAl",
"formula_anonymous": "AB",
"energy_above_hull": 1.209834025,
"spacegroup": 63
},
{
"id": "jvasp-11775",
"created_at": "2022-09-04T14:37:14.772978Z",
"updated_at": "2022-09-04T14:37:14.773001Z",
"structure_string": "Na6 Mo2 N2 O6\n1.0\n5.594748 0.000000 0.000000\n0.000000 6.232900 0.000000\n0.000000 0.000000 7.305622\nNa Mo N O\n6 2 2 6\ndirect\n0.514520 0.830530 0.000000 Na\n0.512180 0.329049 0.743889 Na\n0.512180 0.329049 0.256110 Na\n0.012180 0.670951 0.243890 Na\n0.014520 0.169470 0.500000 Na\n0.012180 0.670951 0.756110 Na\n0.502989 0.828184 0.500000 Mo\n0.002988 0.171816 0.000000 Mo\n0.692535 0.174692 0.000000 N\n0.192534 0.825308 0.500000 N\n0.602072 0.687145 0.290926 O\n0.102072 0.312855 0.209074 O\n0.102072 0.312855 0.790926 O\n0.602072 0.687145 0.709074 O\n0.100555 0.889145 0.000000 O\n0.600555 0.110855 0.500000 O\n",
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],
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"formula_full": "Na6 Mo2 N2 O6",
"formula_reduced": "Na3MoNO3",
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}
]
}