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{
"id": "jvasp-32013",
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"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:38:08.998990Z",
"updated_at": "2022-09-04T14:38:08.999008Z",
"structure_string": "Na4 Ti2 Si2 O10\n1.0\n6.520555 -0.000000 0.000000\n0.000000 6.520555 0.000000\n0.000000 -0.000000 5.110434\nNa Ti Si O\n4 2 2 10\ndirect\n0.749999 0.749999 0.500000 Na\n0.250000 0.749999 0.500000 Na\n0.749999 0.250000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.500000 0.000000 0.065473 Ti\n0.000000 0.500000 0.934526 Ti\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.292445 0.500000 0.815690 O\n0.000000 0.792445 0.815690 O\n0.500000 0.707554 0.184309 O\n0.500000 0.292445 0.184309 O\n0.500000 0.000000 0.727393 O\n0.792445 0.000000 0.184309 O\n0.000000 0.500000 0.272606 O\n0.000000 0.207554 0.815690 O\n0.207554 0.000000 0.184309 O\n0.707554 0.500000 0.815690 O\n",
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"density_atomic": 0.08284105026911844,
"volume": 217.2835803206862,
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"formula_full": "Na4 Ti2 Si2 O10",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 129
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{
"id": "jvasp-57727",
"created_at": "2022-09-04T14:38:09.003043Z",
"updated_at": "2022-09-04T14:38:09.003067Z",
"structure_string": "Ba4 Ru4 O12\n1.0\n2.887620 -5.001505 0.000000\n2.887620 5.001505 0.000000\n0.000000 -0.000000 9.552769\nBa Ru O\n4 4 12\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.616541 Ru\n0.333333 0.666667 0.116541 Ru\n0.333333 0.666667 0.383459 Ru\n0.666667 0.333333 0.883459 Ru\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.355061 0.177530 0.750000 O\n0.822470 0.177530 0.750000 O\n0.177530 0.355061 0.250000 O\n0.822470 0.644939 0.750000 O\n0.500000 0.500000 0.500000 O\n0.644939 0.822470 0.250000 O\n0.177530 0.822470 0.250000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "jvasp-52267",
"created_at": "2022-09-04T14:38:09.004340Z",
"updated_at": "2022-09-04T14:38:09.004361Z",
"structure_string": "Li2 Cu2 F8\n1.0\n0.000000 5.557526 -0.021841\n4.719298 0.000000 0.000000\n0.000000 -2.818644 -5.058091\nLi Cu F\n2 2 8\ndirect\n0.500001 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.152672 0.711497 0.799161 F\n0.152672 0.788503 0.299161 F\n0.322875 0.307678 0.640942 F\n0.677127 0.807678 0.859057 F\n0.322874 0.192322 0.140943 F\n0.677126 0.692322 0.359057 F\n0.847329 0.211497 0.700839 F\n0.847329 0.288503 0.200839 F\n",
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{
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"created_at": "2022-09-04T14:38:09.004398Z",
"updated_at": "2022-09-04T14:38:09.004425Z",
"structure_string": "Al2 Si2 H4 O9\n1.0\n2.489025 4.509024 -0.810689\n-2.533301 4.508586 0.530071\n-0.032830 -0.013310 7.383734\nAl Si H O\n2 2 4 9\ndirect\n0.797284 0.194587 0.480701 Al\n0.126177 0.536975 0.478276 Al\n0.333419 0.343090 0.089783 Si\n0.675997 0.657704 0.091624 Si\n0.209901 0.920011 0.326398 H\n0.237743 0.108123 0.739534 H\n0.553175 0.456531 0.737920 H\n0.862247 0.769559 0.734072 H\n0.129953 0.206142 0.608602 O\n0.022221 0.919943 0.326182 O\n0.964183 0.570558 0.995244 O\n0.404829 0.303200 0.316037 O\n0.503668 0.495577 0.994971 O\n0.785440 0.541916 0.317525 O\n0.513697 0.435796 0.608262 O\n0.431603 0.024700 0.018856 O\n0.897175 0.818879 0.613104 O\n",
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"formula_full": "Al2 Si2 H4 O9",
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{
"id": "jvasp-13379",
"created_at": "2022-09-04T14:38:09.007541Z",
"updated_at": "2022-09-04T14:38:09.007576Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
"nsites": 22,
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{
"id": "jvasp-27720",
"created_at": "2022-09-04T14:38:09.008107Z",
"updated_at": "2022-09-04T14:38:09.008120Z",
"structure_string": "Sb4 P4 O20\n1.0\n6.763458 -0.017986 -1.487377\n-3.595593 5.728559 -1.487377\n0.085467 0.154069 9.042150\nSb P O\n4 4 20\ndirect\n0.869700 0.619628 0.250030 Sb\n0.369599 0.619668 0.749970 Sb\n0.869668 0.119597 0.249969 Sb\n0.869629 0.619699 0.750030 Sb\n0.031347 0.031354 0.573411 P\n0.707935 0.207942 0.926588 P\n0.457943 0.457935 0.426588 P\n0.281355 0.781346 0.073411 P\n0.489929 0.969540 0.818613 O\n0.921315 0.900926 0.681386 O\n0.134132 0.846583 0.962822 O\n0.642753 0.355134 0.037251 O\n0.883760 0.171306 0.037178 O\n0.855502 0.067882 0.462748 O\n0.249307 0.269813 0.681344 O\n0.096584 0.884131 0.462822 O\n0.150927 0.671314 0.181386 O\n0.421308 0.633760 0.537178 O\n0.820078 0.819985 0.150761 O\n0.069986 0.570077 0.650762 O\n0.519813 0.999306 0.181344 O\n0.219540 0.239928 0.318614 O\n0.817963 0.338467 0.818655 O\n0.317883 0.605501 0.962748 O\n0.669225 0.669315 0.849238 O\n0.588468 0.567962 0.318655 O\n0.919316 0.419224 0.349238 O\n0.605135 0.392753 0.537251 O\n",
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},
{
"id": "jvasp-106998",
"created_at": "2022-09-04T14:38:09.009015Z",
"updated_at": "2022-09-04T14:38:09.009037Z",
"structure_string": "Ho4 Mg2 Si4\n1.0\n7.113970 -0.000000 0.000000\n0.000000 7.113970 0.000000\n-0.000000 -0.000000 4.193124\nHo Mg Si\n4 2 4\ndirect\n0.678393 0.178393 0.500000 Ho\n0.321607 0.821607 0.500000 Ho\n0.178393 0.321607 0.500000 Ho\n0.821607 0.678393 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.119070 0.619070 -0.000000 Si\n0.880930 0.380930 -0.000000 Si\n0.619070 0.880930 -0.000000 Si\n0.380930 0.119070 -0.000000 Si\n",
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{
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"created_at": "2022-09-04T14:38:09.012154Z",
"updated_at": "2022-09-04T14:38:09.012185Z",
"structure_string": "Ce1 Pd3\n1.0\n4.156940 0.000000 -0.000000\n-0.000000 4.156940 -0.000000\n0.000000 0.000000 4.156940\nCe Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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},
{
"id": "jvasp-44747",
"created_at": "2022-09-04T14:38:09.014954Z",
"updated_at": "2022-09-04T14:38:09.014989Z",
"structure_string": "Li4 Mg1 Co3 O8\n1.0\n-1.621484 2.498140 4.873401\n0.000000 2.978240 -4.873401\n-4.968775 1.507052 -2.425743\nLi Mg Co O\n4 1 3 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 -0.000001 0.500000 Li\n0.000000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.738532 0.477063 0.784405 O\n0.726815 0.975958 0.774898 O\n0.249144 0.498287 0.774898 O\n0.249144 0.975958 0.774898 O\n0.750856 0.024042 0.225102 O\n0.750856 0.501712 0.225102 O\n0.273185 0.024041 0.225102 O\n0.261468 0.522937 0.215595 O\n",
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{
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"created_at": "2022-09-04T14:38:09.016542Z",
"updated_at": "2022-09-04T14:38:09.016570Z",
"structure_string": "Na6 Si2 Sb2 C2 O14\n1.0\n0.000000 5.101285 0.065533\n6.965473 0.000000 0.000000\n0.000000 -0.293989 -9.503617\nNa Si Sb C O\n6 2 2 2 14\ndirect\n0.783960 0.250000 0.096326 Na\n0.248068 0.001881 0.249975 Na\n0.248068 0.498119 0.249975 Na\n0.751931 0.501881 0.750026 Na\n0.751931 0.998119 0.750026 Na\n0.216039 0.750000 0.903675 Na\n0.720217 0.250000 0.407635 Si\n0.279782 0.750000 0.592366 Si\n0.246565 0.250000 0.635979 Sb\n0.753434 0.750000 0.364021 Sb\n0.723763 0.750000 0.049914 C\n0.276236 0.250000 0.950086 C\n0.507452 0.250000 0.899956 O\n0.188975 0.937570 0.682947 O\n0.188975 0.562429 0.682947 O\n0.603488 0.750000 0.582223 O\n0.854808 0.250000 0.572175 O\n0.145191 0.750000 0.427826 O\n0.247666 0.250000 0.084803 O\n0.811024 0.437570 0.317053 O\n0.811024 0.062429 0.317053 O\n0.492546 0.750000 0.100045 O\n0.933572 0.750000 0.134854 O\n0.066427 0.250000 0.865147 O\n0.396511 0.250000 0.417777 O\n0.752333 0.750000 0.915198 O\n",
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"formula_full": "Na6 Si2 Sb2 C2 O14",
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{
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"created_at": "2022-09-04T14:38:09.017438Z",
"updated_at": "2022-09-04T14:38:09.017465Z",
"structure_string": "In2 Pb4 I10\n1.0\n7.969657 -0.000000 -4.041905\n-2.049899 7.701516 -4.041905\n-0.014835 -0.019301 9.848817\nIn Pb I\n2 4 10\ndirect\n0.250000 0.250000 0.500000 In\n0.750000 0.750000 0.500001 In\n0.160185 0.660185 0.000001 Pb\n0.839815 0.339815 0.000001 Pb\n0.660185 0.839815 0.000001 Pb\n0.339815 0.160185 0.000000 Pb\n0.797894 0.297894 0.284996 I\n0.202106 0.702107 0.715006 I\n0.487102 0.987102 0.284996 I\n0.512898 0.012899 0.715005 I\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000001 I\n0.702106 0.512899 0.715006 I\n0.297893 0.487102 0.284996 I\n0.012898 0.202107 0.715005 I\n0.987102 0.797894 0.284996 I\n",
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}
]
}