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{
"id": "jvasp-101947",
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"structure_string": "Cd1 H4 C4 O4\n1.0\n3.473569 0.021861 0.823857\n1.527602 4.764562 1.136806\n0.071083 -0.114394 7.167955\nCd H C O\n1 4 4 4\ndirect\n0.666403 0.239554 0.728428 Cd\n0.133436 0.976990 0.250497 H\n0.604315 0.027150 0.170926 H\n0.415354 0.488125 0.205474 H\n0.851351 0.454251 0.286783 H\n0.497199 0.880897 0.469929 C\n0.452357 0.879723 0.264649 C\n0.639198 0.595189 0.192481 C\n0.886264 0.599011 0.987773 C\n0.335032 0.124274 0.532176 O\n0.705093 0.668224 0.564289 O\n-0.029147 0.814126 0.896627 O\n0.031395 0.357284 0.923313 O\n",
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{
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.144319 0.068919 1.199124\n0.255448 5.856466 0.356202\n0.198852 0.075296 7.628614\nMg H C O\n2 4 6 8\ndirect\n-0.008317 0.827526 0.441237 Mg\n-0.015584 0.797724 0.013001 Mg\n0.195552 0.298055 0.427522 H\n0.237109 0.269913 0.710067 H\n0.585713 0.393610 0.416651 H\n0.230082 0.314985 0.936906 H\n0.389907 0.309338 0.795158 C\n0.444080 0.317789 0.338621 C\n0.654293 0.119869 0.776802 C\n0.509046 0.546987 0.724818 C\n0.443242 0.496068 0.185311 C\n0.616088 0.086621 0.297284 C\n0.174507 0.620706 0.208665 O\n0.695013 0.529591 0.053570 O\n0.785038 0.564259 0.603348 O\n0.466185 0.907200 0.370931 O\n0.684878 0.021226 0.924829 O\n0.921800 0.063131 0.211402 O\n0.829199 0.071806 0.616062 O\n0.314453 0.717429 0.781979 O\n",
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{
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"updated_at": "2022-09-04T14:36:44.802499Z",
"structure_string": "H8 C12 S1 O1\n1.0\n4.663441 0.001175 1.089868\n1.191387 5.316442 0.748721\n-0.186720 0.069634 8.645142\nH C S O\n8 12 1 1\ndirect\n0.214734 0.553979 0.405666 H\n0.820595 0.719458 0.889644 H\n0.125667 0.241657 0.913903 H\n0.845963 0.293839 0.684579 H\n0.530463 0.649929 0.034509 H\n0.548908 0.341158 0.237798 H\n0.763112 0.323189 0.472434 H\n0.001541 0.576748 0.166695 H\n0.945738 0.741140 0.233876 C\n0.070843 0.729071 0.368324 C\n0.618568 0.015637 0.040387 C\n0.755916 0.963272 0.184640 C\n0.009651 0.936743 0.458510 C\n0.694700 0.169012 0.275748 C\n0.124805 0.943908 0.600748 C\n0.597079 0.803103 0.949445 C\n0.393673 0.889923 0.831250 C\n0.176232 0.106105 0.827342 C\n0.027786 0.136269 0.699581 C\n0.816307 0.157379 0.407867 C\n0.403649 0.718507 0.674170 S\n0.519007 0.238409 -0.002719 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "H8 C12 S1 O1",
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{
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"created_at": "2022-09-04T14:36:44.881477Z",
"updated_at": "2022-09-04T14:36:44.881497Z",
"structure_string": "Ho1 Ni2 B2 C1\n1.0\n3.368876 -0.000000 -1.067635\n-0.338346 3.351842 -1.067635\n-0.024952 -0.027597 5.770252\nHo Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.250000 0.749999 0.499999 Ni\n0.750001 0.249999 0.499999 Ni\n0.357328 0.357327 0.714654 B\n0.642673 0.642672 0.285344 B\n0.500000 0.500000 -0.000001 C\n",
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"elements": [
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{
"id": "jvasp-103995",
"created_at": "2022-09-04T14:36:45.050952Z",
"updated_at": "2022-09-04T14:36:45.050987Z",
"structure_string": "Sn2 H16 C8 Cl4\n1.0\n3.991139 -0.001482 0.003465\n0.001675 5.993984 0.782007\n-0.011835 -0.105332 13.383367\nSn H C Cl\n2 16 8 4\ndirect\n0.092592 0.160459 0.038815 Sn\n0.137482 0.660467 0.538814 Sn\n0.988766 0.542248 0.115856 H\n0.412896 0.456773 0.134463 H\n0.810123 0.270584 0.264114 H\n0.241009 0.042254 0.615879 H\n0.816914 0.956693 0.634457 H\n0.419671 0.770523 0.764130 H\n0.007547 0.668596 0.780166 H\n0.222232 0.168635 0.280166 H\n0.240937 0.278675 0.461742 H\n0.419681 0.550400 0.313497 H\n0.007569 0.652350 0.297447 H\n0.412846 0.864124 0.943166 H\n0.988698 0.778697 0.961759 H\n0.222256 0.152297 0.797460 H\n0.810133 0.050378 0.813499 H\n0.816867 0.364297 0.443154 H\n0.151731 0.403309 0.145505 C\n0.074734 0.318990 0.254872 C\n0.078097 0.903279 0.645512 C\n0.074737 0.001953 0.822750 C\n0.155070 0.501996 0.322741 C\n0.078066 0.417673 0.432106 C\n0.151698 0.917615 0.932117 C\n0.155066 0.818945 0.754879 C\n0.600678 0.429773 0.643168 Cl\n0.629166 0.391116 0.934454 Cl\n0.629188 0.929804 0.143171 Cl\n0.600649 0.891168 0.434452 Cl\n",
"nsites": 30,
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"density_atomic": 0.09360462975895555,
"volume": 320.4969676954443,
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"formula_full": "Sn2 H16 C8 Cl4",
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},
{
"id": "jvasp-50077",
"created_at": "2022-09-04T14:36:45.107888Z",
"updated_at": "2022-09-04T14:36:45.107922Z",
"structure_string": "Li5 Cu1 S1 O2\n1.0\n3.806335 -0.000000 0.000000\n-0.000000 3.806335 -0.000000\n0.000000 -0.000000 7.725608\nLi Cu S O\n5 1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.499999 0.279419 Li\n0.000000 0.499999 0.720581 Li\n0.499999 0.000000 0.279419 Li\n0.499999 0.000000 0.720581 Li\n0.000000 0.000000 0.000000 Cu\n0.499999 0.499999 0.500000 S\n0.000000 0.000000 0.236259 O\n0.000000 0.000000 0.763742 O\n",
"nsites": 9,
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"density_atomic": 0.08040736394078643,
"volume": 111.93004668860651,
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"formula_full": "Li5 Cu1 S1 O2",
"formula_reduced": "Li5CuSO2",
"formula_anonymous": "ABC2D5",
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"spacegroup": 123
},
{
"id": "jvasp-103690",
"created_at": "2022-09-04T14:36:45.267035Z",
"updated_at": "2022-09-04T14:36:45.267052Z",
"structure_string": "Nd2 Cu1 Si3 Rh2\n1.0\n8.839422 -0.004307 0.000000\n-7.872984 4.018895 0.000000\n-0.000000 -0.000000 4.116393\nNd Cu Si Rh\n2 1 3 2\ndirect\n0.896882 0.103117 -0.000000 Nd\n0.103468 0.896535 0.500000 Nd\n0.534474 0.465526 -0.000000 Cu\n0.466649 0.533352 0.500000 Si\n0.674942 0.325058 -0.000000 Si\n0.324077 0.675924 0.500000 Si\n0.249574 0.750427 -0.000000 Rh\n0.749939 0.250061 0.500000 Rh\n",
"nsites": 8,
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],
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"volume": 146.09408042342895,
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"formula_full": "Nd2 Cu1 Si3 Rh2",
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"formula_anonymous": "AB2C2D3",
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},
{
"id": "jvasp-103174",
"created_at": "2022-09-04T14:36:45.139072Z",
"updated_at": "2022-09-04T14:36:45.139092Z",
"structure_string": "K2 Dy1 Au1 Cl6\n1.0\n6.494858 -0.000000 3.749808\n2.164953 6.123411 3.749808\n-0.000000 -0.000000 7.499615\nK Dy Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500001 Au\n0.753970 0.246029 0.246029 Cl\n0.246030 0.246030 0.753971 Cl\n0.246029 0.753970 0.753971 Cl\n0.246030 0.753970 0.246031 Cl\n0.753970 0.246029 0.753971 Cl\n0.753970 0.753970 0.246030 Cl\n",
"nsites": 10,
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],
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"volume": 298.26482519109055,
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"formula_full": "K2 Dy1 Au1 Cl6",
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{
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"created_at": "2022-09-04T14:36:45.258648Z",
"updated_at": "2022-09-04T14:36:45.258674Z",
"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n8.253265 0.002951 -0.327209\n-0.340557 8.246237 -0.327209\n0.002830 0.002951 8.259749\nK Na Fe Cl\n6 2 2 12\ndirect\n0.371179 0.750000 0.128821 K\n0.128821 0.371179 0.750000 K\n0.750000 0.128821 0.371179 K\n0.628821 0.250000 0.871179 K\n0.871179 0.628821 0.250000 K\n0.250000 0.871179 0.628821 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.210514 0.544712 0.419905 Cl\n0.955289 0.289486 0.080094 Cl\n0.080094 0.955289 0.289486 Cl\n0.289486 0.080094 0.955288 Cl\n0.789486 0.455288 0.580095 Cl\n0.580095 0.789486 0.455288 Cl\n0.455288 0.580095 0.789486 Cl\n0.044712 0.710514 0.919906 Cl\n0.919906 0.044712 0.710514 Cl\n0.710514 0.919906 0.044712 Cl\n0.419906 0.210514 0.544712 Cl\n0.544712 0.419906 0.210514 Cl\n",
"nsites": 22,
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],
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{
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"created_at": "2022-09-04T14:36:45.322485Z",
"updated_at": "2022-09-04T14:36:45.322496Z",
"structure_string": "Rb2 Ag1 Ir1 F6\n1.0\n5.379994 -0.000000 3.106141\n1.793331 5.072307 3.106141\n-0.000000 -0.000000 6.212282\nRb Ag Ir F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ir\n0.767500 0.232499 0.232499 F\n0.232499 0.232499 0.767501 F\n0.232499 0.767501 0.767501 F\n0.232499 0.767501 0.232499 F\n0.767500 0.232499 0.767501 F\n0.767500 0.767501 0.232499 F\n",
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{
"id": "jvasp-101913",
"created_at": "2022-09-04T14:36:45.364039Z",
"updated_at": "2022-09-04T14:36:45.364061Z",
"structure_string": "Zn1 H8 C6 O4\n1.0\n3.956991 -0.042765 -0.233880\n-1.868331 4.535635 -0.268097\n-0.126911 0.024906 9.244768\nZn H C O\n1 8 6 4\ndirect\n0.431675 0.214595 0.785033 Zn\n0.657164 0.542204 0.469729 H\n0.268694 0.567133 0.542323 H\n0.691060 0.986197 0.321003 H\n0.411299 0.462281 0.211251 H\n0.410093 0.925273 0.076652 H\n0.929092 0.781505 0.094758 H\n0.267068 0.954462 0.380920 H\n0.978202 0.428006 0.262595 H\n0.106432 0.502328 0.962513 C\n0.170184 0.724082 0.090743 C\n0.239910 0.588748 0.231859 C\n0.765891 0.930309 0.610479 C\n0.524059 0.695394 0.494133 C\n0.434046 0.826723 0.356539 C\n0.816433 0.262653 0.950512 O\n0.002082 0.872460 0.691125 O\n0.729405 0.178363 0.623018 O\n0.360640 0.556791 0.876902 O\n",
"nsites": 19,
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],
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"volume": 165.08274135050436,
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"formula_full": "Zn1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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{
"id": "jvasp-103115",
"created_at": "2022-09-04T14:36:45.458534Z",
"updated_at": "2022-09-04T14:36:45.458569Z",
"structure_string": "Cd1 Ag2 Sn1 Se4\n1.0\n4.291149 0.000000 0.000000\n0.000000 7.098830 -0.028998\n0.000000 -0.034872 7.521500\nCd Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.107648 0.825184 Cd\n0.500000 0.131278 0.325699 Ag\n0.500000 0.646881 0.692032 Ag\n0.000000 0.631370 0.158730 Sn\n0.500000 0.505344 0.341571 Se\n0.000000 0.494033 0.841074 Se\n0.500000 0.009420 0.651542 Se\n0.000000 0.994427 0.164165 Se\n",
"nsites": 8,
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],
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"formula_full": "Cd1 Ag2 Sn1 Se4",
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}
]
}