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{
"id": "jvasp-101963",
"created_at": "2022-09-04T14:36:56.653204Z",
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"structure_string": "Cd1 H16 C10 O4\n1.0\n3.902547 -0.072531 -0.427097\n-1.027564 4.171866 -0.459337\n-0.543155 -0.082542 15.551312\nCd H C O\n1 16 10 4\ndirect\n0.447590 0.962721 0.152575 Cd\n0.581191 0.849410 0.524062 H\n0.209808 0.619444 0.951843 H\n0.748971 0.561311 0.952237 H\n0.002379 0.530157 0.774426 H\n0.559883 0.459683 0.792815 H\n0.746348 0.415546 0.604633 H\n0.316782 0.352364 0.631521 H\n0.456801 0.288828 0.439012 H\n0.028724 0.220033 0.468039 H\n0.088433 0.080339 0.859304 H\n0.637045 -0.006916 0.871648 H\n0.858759 0.973638 0.688823 H\n0.422579 0.895069 0.711769 H\n0.302584 0.716883 0.361915 H\n0.883430 0.643409 0.393572 H\n0.154879 0.782958 0.552726 H\n-0.020436 0.276298 0.032256 C\n-0.039988 0.434906 0.949876 C\n0.865945 0.190260 0.865681 C\n0.771725 0.338921 0.783340 C\n0.645198 0.089624 0.700477 C\n0.239488 0.102831 0.455419 C\n0.374608 0.971656 0.537678 C\n0.096969 0.834694 0.377266 C\n0.927005 0.930635 0.294418 C\n0.522475 0.228338 0.618471 C\n0.245805 0.392574 0.095745 O\n0.955130 0.790834 0.218760 O\n0.729907 0.122624 0.298618 O\n0.731109 0.028299 0.034792 O\n",
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{
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"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
"nsites": 25,
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"elements": [
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"density_atomic": 0.09965725667905034,
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"formula_full": "Gd1 H9 C5 N2 O8",
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{
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"created_at": "2022-09-04T14:37:14.777981Z",
"updated_at": "2022-09-04T14:37:14.778005Z",
"structure_string": "Al5 Cu1 S8\n1.0\n7.079127 0.000000 0.000000\n3.539564 6.130704 0.000000\n3.539564 2.043568 5.780083\nAl Cu S\n5 1 8\ndirect\n0.019659 0.493447 0.493447 Al\n0.493447 0.493447 0.019660 Al\n0.493447 0.019660 0.493447 Al\n0.493447 0.493447 0.493447 Al\n0.875000 0.875000 0.875000 Al\n0.125000 0.125000 0.125000 Cu\n0.256929 0.256929 0.256929 S\n0.256929 0.729213 0.256929 S\n0.256928 0.256929 0.729212 S\n0.729213 0.256929 0.256929 S\n0.274885 0.741705 0.741704 S\n0.741705 0.741705 0.274885 S\n0.741705 0.274886 0.741704 S\n0.741705 0.741705 0.741704 S\n",
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"formula_full": "Al5 Cu1 S8",
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{
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"created_at": "2022-09-04T14:36:36.408820Z",
"updated_at": "2022-09-04T14:36:36.408840Z",
"structure_string": "Al5 Cu1 S8\n1.0\n7.079127 0.000000 0.000000\n3.539564 6.130704 0.000000\n3.539564 2.043568 5.780083\nAl Cu S\n5 1 8\ndirect\n0.019659 0.493447 0.493447 Al\n0.493447 0.493447 0.019660 Al\n0.493447 0.019660 0.493447 Al\n0.493447 0.493447 0.493447 Al\n0.875000 0.875000 0.875000 Al\n0.125000 0.125000 0.125000 Cu\n0.256929 0.256929 0.256929 S\n0.256929 0.729213 0.256929 S\n0.256928 0.256929 0.729212 S\n0.729213 0.256929 0.256929 S\n0.274885 0.741705 0.741704 S\n0.741705 0.741705 0.274885 S\n0.741705 0.274886 0.741704 S\n0.741705 0.741705 0.741704 S\n",
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{
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"created_at": "2022-09-04T14:36:15.195916Z",
"updated_at": "2022-09-04T14:36:15.195932Z",
"structure_string": "Ba4 Sc1 Ge1\n1.0\n0.000000 5.005667 5.005667\n5.005667 0.000000 5.005667\n5.005667 5.005667 -0.000000\nBa Sc Ge\n4 1 1\ndirect\n0.127925 0.624026 0.624026 Ba\n0.624026 0.624026 0.624026 Ba\n0.624026 0.127925 0.624026 Ba\n0.624026 0.624026 0.127925 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Ge\n",
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"formula_full": "Ba4 Sc1 Ge1",
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},
{
"id": "jvasp-42505",
"created_at": "2022-09-04T14:38:29.684866Z",
"updated_at": "2022-09-04T14:38:29.684893Z",
"structure_string": "Cd4 Sn4 O12\n1.0\n5.543044 -0.000000 0.000000\n0.000000 5.652266 0.000000\n0.000000 0.000000 8.006471\nCd Sn O\n4 4 12\ndirect\n0.010403 0.955243 0.750000 Cd\n0.489596 0.455242 0.750000 Cd\n0.510403 0.544759 0.250000 Cd\n0.989596 0.044758 0.250000 Cd\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.807148 0.803587 0.060924 O\n0.692851 0.303587 0.439076 O\n0.692851 0.303587 0.060924 O\n0.613303 0.053411 0.750000 O\n0.386697 0.946590 0.250000 O\n0.192851 0.196414 0.560924 O\n0.307148 0.696414 0.560924 O\n0.192851 0.196414 0.939076 O\n0.807148 0.803587 0.439076 O\n0.113303 0.446590 0.250000 O\n0.307148 0.696414 0.939076 O\n0.886696 0.553411 0.750000 O\n",
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"density": 7.390719973948077,
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"volume": 250.84881444401208,
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"formula_full": "Cd4 Sn4 O12",
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},
{
"id": "jvasp-29474",
"created_at": "2022-09-04T14:38:06.330243Z",
"updated_at": "2022-09-04T14:38:06.330265Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n3.980238 0.000000 -0.000000\n-1.990120 6.522275 -0.144115\n-0.000000 -0.028201 9.662690\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.283842 0.567684 0.689244 Sb\n0.716158 0.432317 0.310756 Sb\n0.915266 0.830532 0.741328 S\n0.353781 0.707562 0.447565 S\n0.646220 0.292439 0.552434 S\n0.084735 0.169469 0.258672 S\n0.362853 0.725707 0.075578 Br\n0.637147 0.274294 0.924422 Br\n",
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"elements": [
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"formula_full": "Cd2 Sb2 S4 Br2",
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{
"id": "jvasp-64655",
"created_at": "2022-09-04T14:35:41.499324Z",
"updated_at": "2022-09-04T14:35:41.499350Z",
"structure_string": "Ba4 Cu1 Hg1\n1.0\n-0.000000 5.005448 5.005448\n5.005448 0.000000 5.005448\n5.005448 5.005448 0.000000\nBa Cu Hg\n4 1 1\ndirect\n0.124920 0.625027 0.625027 Ba\n0.625027 0.625027 0.625027 Ba\n0.625027 0.124920 0.625027 Ba\n0.625027 0.625027 0.124920 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-64080",
"created_at": "2022-09-04T14:36:12.285068Z",
"updated_at": "2022-09-04T14:36:12.285099Z",
"structure_string": "Ba4 Mg1 Fe1\n1.0\n-0.000000 5.005429 5.005429\n5.005429 0.000000 5.005429\n5.005429 5.005429 0.000000\nBa Mg Fe\n4 1 1\ndirect\n0.127449 0.624183 0.624183 Ba\n0.624183 0.624183 0.624183 Ba\n0.624183 0.127449 0.624183 Ba\n0.624183 0.624183 0.127449 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Fe\n",
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},
{
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"created_at": "2022-09-04T14:38:11.270848Z",
"updated_at": "2022-09-04T14:38:11.270882Z",
"structure_string": "Li4 Fe2 Ni6 O16\n1.0\n5.650458 -0.000021 0.000161\n-2.825247 4.893470 -0.000322\n-0.000356 0.000617 9.070651\nLi Fe Ni O\n4 2 6 16\ndirect\n0.333330 0.666674 0.898507 Li\n0.999891 0.999956 0.995272 Li\n0.000108 0.000064 0.495272 Li\n0.666670 0.333343 0.398507 Li\n0.333369 0.666695 0.493256 Fe\n0.666630 0.333325 0.993256 Fe\n0.830372 0.169701 0.713699 Ni\n0.830371 0.660696 0.713699 Ni\n0.339380 0.169700 0.713702 Ni\n0.169628 0.339329 0.213699 Ni\n0.169628 0.830326 0.213699 Ni\n0.660620 0.830318 0.213702 Ni\n0.332028 0.166028 0.091452 O\n0.833894 0.667885 0.091484 O\n0.666713 0.333370 0.611582 O\n0.519857 0.039673 0.844811 O\n0.519848 0.480200 0.844807 O\n0.667971 0.834000 0.591452 O\n0.480143 0.519816 0.344811 O\n0.039658 0.519841 0.344828 O\n0.166094 0.332131 0.591484 O\n0.000035 0.000028 0.805337 O\n-0.000035 -0.000007 0.305337 O\n0.333287 0.666658 0.111582 O\n0.960342 0.480183 0.844828 O\n0.166104 0.833991 0.591484 O\n0.480151 0.960352 0.344808 O\n0.833906 0.166036 0.091483 O\n",
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{
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"created_at": "2022-09-04T14:37:17.117280Z",
"updated_at": "2022-09-04T14:37:17.117290Z",
"structure_string": "K6 Ga2 O6\n1.0\n6.433816 -0.014729 -0.709321\n-1.023388 5.903559 -2.735225\n-0.009122 0.042025 6.586269\nK Ga O\n6 2 6\ndirect\n0.351409 0.626675 0.626676 K\n-0.000000 0.740454 0.259547 K\n0.500000 0.809579 0.190421 K\n0.000000 0.259546 0.740454 K\n0.648591 0.373324 0.373325 K\n0.500000 0.190420 0.809580 K\n0.853045 0.827246 0.827248 Ga\n0.146955 0.172753 0.172753 Ga\n0.733232 0.843860 0.567060 O\n0.160142 0.902863 0.902865 O\n0.839859 0.097136 0.097136 O\n0.266769 0.156139 0.432940 O\n0.266768 0.432940 0.156140 O\n0.733232 0.567059 0.843861 O\n",
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],
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"volume": 250.7946005503059,
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"formula_full": "K6 Ga2 O6",
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{
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"created_at": "2022-09-04T14:36:14.999193Z",
"updated_at": "2022-09-04T14:36:14.999222Z",
"structure_string": "Ba4 Ga1 Bi1\n1.0\n-0.000000 5.005284 5.005284\n5.005284 -0.000000 5.005284\n5.005284 5.005284 -0.000000\nBa Ga Bi\n4 1 1\ndirect\n0.127460 0.624179 0.624179 Ba\n0.624179 0.624179 0.624179 Ba\n0.624179 0.127460 0.624179 Ba\n0.624179 0.624179 0.127460 Ba\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Bi\n",
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]
}