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{
"id": "jvasp-13312",
"created_at": "2022-09-04T14:37:10.691810Z",
"updated_at": "2022-09-04T14:37:10.691833Z",
"structure_string": "Li4 Mo4 O8\n1.0\n0.000000 5.830655 0.356846\n5.256618 0.000000 0.000000\n0.000000 -2.876910 -5.032696\nLi Mo O\n4 4 8\ndirect\n0.748921 0.002672 0.260936 Li\n0.248921 0.497328 0.260936 Li\n0.751080 0.502672 0.739064 Li\n0.251080 -0.002672 0.739064 Li\n0.719134 0.503031 0.225000 Mo\n0.219133 -0.003030 0.225000 Mo\n0.780868 0.003030 0.775000 Mo\n0.280867 0.496970 0.775000 Mo\n0.580156 0.765324 0.409987 O\n0.404677 0.238056 0.091259 O\n0.919845 0.265324 0.590013 O\n0.095324 0.738056 0.908741 O\n0.904677 0.261944 0.091259 O\n0.080156 0.734677 0.409987 O\n0.595324 0.761944 0.908741 O\n0.419845 0.234676 0.590013 O\n",
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{
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"structure_string": "Au2 Br2 F12\n1.0\n0.000000 5.265502 -0.133457\n5.644145 0.000000 0.000000\n0.000000 -1.522114 -8.489606\nAu Br F\n2 2 12\ndirect\n0.250145 0.243327 0.096246 Au\n0.749856 0.743326 0.903755 Au\n0.460303 0.258563 0.667961 Br\n0.539698 0.758563 0.332040 Br\n0.810557 0.589687 0.424040 F\n0.189444 0.089687 0.575961 F\n0.707424 0.035289 0.372299 F\n0.292576 0.535289 0.627702 F\n0.819197 0.549615 0.090109 F\n0.180804 0.049615 0.909892 F\n0.711592 0.019286 0.031074 F\n0.288409 0.519286 0.968927 F\n0.680478 0.933059 0.705741 F\n0.319522 0.433060 0.294260 F\n0.792846 0.461169 0.770192 F\n0.207155 0.961169 0.229809 F\n",
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{
"id": "jvasp-10875",
"created_at": "2022-09-04T14:37:11.388346Z",
"updated_at": "2022-09-04T14:37:11.388364Z",
"structure_string": "Al4 Ag4 O8\n1.0\n5.433318 0.000000 0.000000\n0.000000 5.481462 0.000000\n0.000000 0.000000 6.986104\nAl Ag O\n4 4 8\ndirect\n0.933203 0.000179 0.124299 Al\n0.566797 0.500178 0.624299 Al\n0.066797 0.500178 0.875700 Al\n0.433203 0.000179 0.375701 Al\n0.446813 0.997053 0.861697 Ag\n0.553187 0.497053 0.138302 Ag\n0.053187 0.497053 0.361697 Ag\n0.946813 0.997053 0.638302 Ag\n0.382203 0.564490 0.828846 O\n0.617797 0.064491 0.171153 O\n0.117797 0.064491 0.328847 O\n0.882203 0.564490 0.671153 O\n0.468021 0.686178 0.431616 O\n0.968021 0.686178 0.068384 O\n0.031979 0.186178 0.931616 O\n0.531980 0.186178 0.568383 O\n",
"nsites": 16,
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"formula_full": "Al4 Ag4 O8",
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"spacegroup": 33
},
{
"id": "jvasp-9996",
"created_at": "2022-09-04T14:37:06.080785Z",
"updated_at": "2022-09-04T14:37:06.080812Z",
"structure_string": "Rb1 Ca2 Ta3 O10\n1.0\n3.928305 -0.000000 0.000000\n0.000000 3.928305 0.000000\n0.000000 0.000000 15.163770\nRb Ca Ta O\n1 2 3 10\ndirect\n0.499999 0.499999 0.500000 Rb\n0.499999 0.499999 0.849872 Ca\n0.499999 0.499999 0.150128 Ca\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.281562 Ta\n0.000000 0.000000 0.718438 Ta\n0.000000 0.000000 0.599829 O\n0.000000 0.000000 0.400171 O\n0.499999 0.000000 0.746799 O\n0.000000 0.499999 0.746799 O\n0.499999 0.000000 0.253201 O\n0.000000 0.499999 0.253201 O\n0.000000 0.499999 0.000000 O\n0.499999 0.000000 0.000000 O\n0.000000 0.000000 0.129688 O\n0.000000 0.000000 0.870312 O\n",
"nsites": 16,
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],
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"formula_full": "Rb1 Ca2 Ta3 O10",
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{
"id": "jvasp-11415",
"created_at": "2022-09-04T14:37:06.316300Z",
"updated_at": "2022-09-04T14:37:06.316319Z",
"structure_string": "Rb2 V2 Cu4 S8\n1.0\n5.195113 -0.000000 -1.546222\n0.000000 7.371460 0.000000\n-0.005198 0.000000 9.483111\nRb V Cu S\n2 2 4 8\ndirect\n0.537933 0.750000 0.364084 Rb\n0.173848 0.250000 0.635916 Rb\n0.494029 0.750000 0.781890 V\n0.712139 0.250000 0.218110 V\n0.623461 0.500000 0.000000 Cu\n0.209461 0.250000 0.214010 Cu\n0.995451 0.750000 0.785990 Cu\n0.623461 0.000000 0.000000 Cu\n0.946569 0.005810 0.218288 S\n0.360263 0.750000 0.984538 S\n0.375726 0.250000 0.015462 S\n0.728281 0.505810 0.781712 S\n0.162659 0.750000 0.588996 S\n0.728281 0.994190 0.781712 S\n0.573663 0.250000 0.411004 S\n0.946569 0.494190 0.218288 S\n",
"nsites": 16,
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],
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"density_atomic": 0.044064768601637015,
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"formula_full": "Rb2 V2 Cu4 S8",
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{
"id": "jvasp-11349",
"created_at": "2022-09-04T14:37:17.068724Z",
"updated_at": "2022-09-04T14:37:17.068743Z",
"structure_string": "Ti4 Zn2 O10\n1.0\n3.329196 0.000000 0.000000\n0.000000 4.817294 0.000000\n0.000000 0.000000 12.396709\nTi Zn O\n4 2 10\ndirect\n0.000000 0.547015 0.357042 Ti\n0.500001 0.452984 0.142958 Ti\n0.500001 0.452984 0.857042 Ti\n0.000000 0.547015 0.642958 Ti\n0.500001 0.045624 0.500000 Zn\n0.000000 0.954375 0.000000 Zn\n0.500001 0.610517 0.000000 O\n0.000000 0.389483 0.500000 O\n0.500001 0.399717 0.315841 O\n0.000000 0.600283 0.184159 O\n0.500001 0.399717 0.684159 O\n0.000000 0.600283 0.815841 O\n0.000000 0.899851 0.604757 O\n0.500001 0.100148 0.895243 O\n0.500001 0.100148 0.104757 O\n0.000000 0.899851 0.395243 O\n",
"nsites": 16,
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],
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"density": 4.028092422625307,
"density_atomic": 0.08047686678849454,
"volume": 198.81489723065928,
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"formula_full": "Ti4 Zn2 O10",
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"spacegroup": 59
},
{
"id": "jvasp-58266",
"created_at": "2022-09-04T14:37:17.326586Z",
"updated_at": "2022-09-04T14:37:17.326605Z",
"structure_string": "Na2 Er2 P2 O8 F2\n1.0\n5.495460 0.003129 1.245911\n1.160302 5.371572 1.245911\n0.002741 0.002214 6.460225\nNa Er P O F\n2 2 2 8 2\ndirect\n0.705374 0.294626 0.500000 Na\n0.294626 0.705373 0.500000 Na\n0.283181 0.283181 0.116763 Er\n0.716819 0.716818 0.883238 Er\n0.846945 0.846945 0.276127 P\n0.153054 0.153054 0.723874 P\n0.983300 0.628966 0.153289 O\n0.371034 0.016699 0.846712 O\n0.020359 0.020359 0.271913 O\n0.979641 0.979640 0.728087 O\n0.741957 0.741956 0.510425 O\n0.258043 0.258043 0.489575 O\n0.016699 0.371034 0.846712 O\n0.628965 0.983300 0.153289 O\n0.519316 0.519315 0.189275 F\n0.480684 0.480684 0.810726 F\n",
"nsites": 16,
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},
{
"id": "jvasp-101908",
"created_at": "2022-09-04T14:37:11.896775Z",
"updated_at": "2022-09-04T14:37:11.896796Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.404517 -0.019162 -0.533651\n-2.055420 4.372238 0.478473\n-0.125195 0.093724 7.428652\nZn H C O\n1 6 5 4\ndirect\n0.033732 0.742275 0.268011 Zn\n0.241986 0.390210 0.647170 H\n0.017490 0.010250 0.573317 H\n0.520138 0.907111 0.750352 H\n0.881971 0.478928 0.808146 H\n0.218463 0.921081 0.876503 H\n0.586437 0.457746 0.948895 H\n0.495269 0.269303 0.466970 C\n0.266996 0.185136 0.617446 C\n0.419515 0.060078 0.789570 C\n0.692607 0.318668 0.897490 C\n0.882586 0.218803 0.056482 C\n0.732832 0.541074 0.462669 O\n0.463780 0.069159 0.359625 O\n0.835205 0.938679 0.070284 O\n0.092399 0.415431 0.165573 O\n",
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"formula_full": "Zn1 H6 C5 O4",
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"spacegroup": 1
},
{
"id": "jvasp-11019",
"created_at": "2022-09-04T14:37:17.735666Z",
"updated_at": "2022-09-04T14:37:17.735687Z",
"structure_string": "Mn4 Zn2 O10\n1.0\n3.465551 0.000000 0.000000\n0.000000 4.505183 0.000000\n0.000000 0.000000 11.562543\nMn Zn O\n4 2 10\ndirect\n0.500000 0.536007 0.350552 Mn\n0.000000 0.463993 0.149448 Mn\n0.000000 0.463993 0.850552 Mn\n0.500000 0.536007 0.649447 Mn\n0.000000 0.045511 0.500000 Zn\n0.500000 0.954488 0.000000 Zn\n0.000000 0.607086 0.000000 O\n0.500000 0.392914 0.500000 O\n0.000000 0.428501 0.322507 O\n0.500000 0.571498 0.177493 O\n0.000000 0.428501 0.677493 O\n0.500000 0.571498 0.822506 O\n0.500000 0.910183 0.614433 O\n0.000000 0.089816 0.885566 O\n0.000000 0.089816 0.114433 O\n0.500000 0.910183 0.385567 O\n",
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"formula_full": "Mn4 Zn2 O10",
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"spacegroup": 59
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{
"id": "jvasp-9737",
"created_at": "2022-09-04T14:37:17.725302Z",
"updated_at": "2022-09-04T14:37:17.725331Z",
"structure_string": "Li6 Sb2 O8\n1.0\n0.000000 5.150957 -0.022458\n6.131521 0.000000 0.000000\n0.000000 -1.630937 -4.863307\nLi Sb O\n6 2 8\ndirect\n0.250000 0.430161 0.500000 Li\n0.750000 0.569839 0.500001 Li\n0.250000 0.610875 0.000000 Li\n0.750001 0.389124 0.000000 Li\n0.750000 0.148526 0.500001 Li\n0.250000 0.851474 0.500000 Li\n0.250000 0.145527 0.000000 Sb\n0.750001 0.854473 0.000000 Sb\n0.507596 0.102934 0.773597 O\n0.521684 0.636512 0.753600 O\n0.021684 0.363488 0.753600 O\n0.478316 0.363488 0.246401 O\n0.492405 0.897066 0.226404 O\n0.007595 0.897066 0.773597 O\n0.978317 0.636512 0.246401 O\n0.992405 0.102934 0.226404 O\n",
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},
{
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"created_at": "2022-09-04T14:37:07.673498Z",
"updated_at": "2022-09-04T14:37:07.673527Z",
"structure_string": "Mg2 Co2 Si2 O10\n1.0\n4.997891 -0.281086 0.146753\n-1.507835 5.174268 -0.047670\n-1.410011 -2.242407 6.058182\nMg Co Si O\n2 2 2 10\ndirect\n0.370271 0.215189 0.772055 Mg\n0.638228 0.774648 0.257045 Mg\n0.004248 0.494919 0.514554 Co\n0.004251 0.494923 0.014554 Co\n0.703536 0.819021 0.760867 Si\n0.304959 0.170819 0.268244 Si\n0.702634 0.632462 0.923986 O\n0.994928 0.851807 0.669019 O\n0.305866 0.357384 0.105122 O\n0.013570 0.138033 0.360088 O\n0.592786 0.289360 0.487845 O\n0.304416 0.865225 0.132074 O\n0.415708 0.700489 0.541266 O\n0.704086 0.124619 0.897036 O\n0.899975 0.555234 0.266335 O\n0.108524 0.434607 0.762773 O\n",
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],
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"formula_full": "Mg2 Co2 Si2 O10",
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},
{
"id": "jvasp-33031",
"created_at": "2022-09-04T14:37:31.248839Z",
"updated_at": "2022-09-04T14:37:31.248871Z",
"structure_string": "H8 C2 S2 N4\n1.0\n7.868447 0.000000 0.000000\n0.000000 6.368566 0.000000\n0.000000 0.000000 4.851540\nH C S N\n8 2 2 4\ndirect\n0.698209 0.177499 0.115120 H\n0.698209 0.822501 0.115120 H\n0.198209 0.822501 0.884880 H\n0.198209 0.177499 0.884880 H\n0.567681 0.316245 0.877097 H\n0.567681 0.683756 0.877097 H\n0.067681 0.683756 0.122903 H\n0.067681 0.316245 0.122903 H\n0.549773 0.000000 0.850262 C\n0.049772 0.000000 0.149738 C\n0.401986 0.000000 0.594883 S\n-0.098014 0.000000 0.405117 S\n0.611331 0.179567 -0.043726 N\n0.611331 0.820433 -0.043726 N\n0.111331 0.820433 0.043726 N\n0.111331 0.179567 0.043726 N\n",
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}
]
}