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{
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{
"id": "jvasp-117896",
"created_at": "2022-09-04T14:38:54.192441Z",
"updated_at": "2022-09-04T14:38:54.192468Z",
"structure_string": "C2 Cl1\n1.0\n4.480023 0.000000 -0.193667\n0.000000 2.936503 0.000000\n-0.044872 0.000000 3.668440\nC Cl\n2 1\ndirect\n-0.451150 0.000000 0.228783 C\n-0.224385 0.000000 0.456681 C\n0.075536 0.000000 -0.285463 Cl\n",
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{
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"structure_string": "Mg3 O1\n1.0\n4.247901 0.137842 1.300610\n4.028310 -3.046686 2.070410\n-0.412542 0.206328 -5.527445\nMg O\n3 1\ndirect\n-0.058753 0.153503 0.142152 Mg\n-0.029929 0.474601 0.810166 Mg\n0.947733 0.814661 0.465403 Mg\n0.711435 0.980429 0.806990 O\n",
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{
"id": "jvasp-20775",
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"structure_string": "Mg24 P16\n1.0\n9.841071 0.000000 -3.479344\n-4.920535 8.522617 -3.479344\n-0.000000 0.000000 10.438031\nMg P\n24 16\ndirect\n0.525932 0.766449 0.533262 Mg\n0.025932 0.492671 0.759484 Mg\n0.233187 0.266449 0.740516 Mg\n0.266813 0.007329 0.033262 Mg\n0.233551 0.466739 0.474068 Mg\n0.759484 0.025932 0.492671 Mg\n0.266448 0.740517 0.233187 Mg\n0.033261 0.266813 0.007329 Mg\n0.492671 0.759484 0.025933 Mg\n0.740516 0.233187 0.266449 Mg\n0.007329 0.033261 0.266813 Mg\n0.474068 0.233552 0.466739 Mg\n0.466738 0.474068 0.233552 Mg\n0.766813 0.733552 0.259484 Mg\n0.974068 0.507329 0.240517 Mg\n0.992670 0.966739 0.733188 Mg\n0.259483 0.766813 0.733552 Mg\n0.966738 0.733187 0.992671 Mg\n0.507329 0.240516 0.974068 Mg\n0.240516 0.974068 0.507330 Mg\n0.533261 0.525932 0.766449 Mg\n0.766448 0.533262 0.525933 Mg\n0.733187 0.992671 0.966739 Mg\n0.733551 0.259484 0.766813 Mg\n0.773558 0.023558 0.750000 P\n0.976442 0.250000 0.226443 P\n0.476442 0.250000 0.726443 P\n0.726442 0.476443 0.250000 P\n0.750000 0.773558 0.023558 P\n0.750000 0.273558 0.523558 P\n0.226442 0.976443 0.250000 P\n0.500000 0.000000 0.000000 P\n0.273557 0.523558 0.750000 P\n0.250000 0.226442 0.976442 P\n-0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.023557 0.750000 0.773558 P\n0.523557 0.750000 0.273558 P\n0.250000 0.726443 0.476443 P\n",
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},
{
"id": "jvasp-29588",
"created_at": "2022-09-04T14:36:39.153046Z",
"updated_at": "2022-09-04T14:36:39.153077Z",
"structure_string": "Mg2 Cl4\n1.0\n4.172238 1.145796 0.000000\n1.123610 4.178268 0.000000\n0.000000 0.000000 9.571442\nMg Cl\n2 4\ndirect\n0.049289 0.947759 0.250000 Mg\n0.052242 0.950711 0.750000 Mg\n0.381732 0.280288 0.250000 Cl\n0.050512 0.949489 0.500000 Cl\n0.050512 0.949489 0.000000 Cl\n0.719713 0.618269 0.750000 Cl\n",
"nsites": 6,
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"volume": 154.53380903332456,
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},
{
"id": "jvasp-9152",
"created_at": "2022-09-04T14:37:36.116225Z",
"updated_at": "2022-09-04T14:37:36.116244Z",
"structure_string": "Na6 S6\n1.0\n3.793023 -6.569709 0.000000\n3.793023 6.569709 0.000000\n0.000000 -0.000000 5.380857\nNa S\n6 6\ndirect\n0.309732 -0.000000 0.000000 Na\n0.690267 0.690267 0.000000 Na\n-0.000000 0.309732 0.000000 Na\n0.643188 -0.000000 0.500000 Na\n0.356812 0.356812 0.500000 Na\n-0.000000 0.643188 0.500000 Na\n0.000000 0.000000 0.300518 S\n0.000000 0.000000 0.699482 S\n0.333333 0.666667 0.201377 S\n0.333333 0.666667 0.798623 S\n0.666667 0.333333 0.798623 S\n0.666667 0.333333 0.201377 S\n",
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{
"id": "jvasp-103984",
"created_at": "2022-09-04T14:36:41.716880Z",
"updated_at": "2022-09-04T14:36:41.716894Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.877107 -0.088910 -0.149382\n-1.049207 4.187528 -0.041365\n-0.426182 -0.059397 16.452567\nCd H C O\n1 18 11 4\ndirect\n0.636814 0.218872 0.142900 Cd\n0.562534 0.404951 0.486317 H\n0.575524 0.897323 0.407834 H\n0.628532 0.933132 0.888352 H\n0.897432 0.985896 0.712872 H\n0.446561 0.904985 0.735984 H\n0.714413 0.947433 0.560448 H\n0.263223 0.875458 0.582795 H\n0.109217 0.354514 0.504198 H\n0.083057 0.019633 0.867190 H\n0.150987 0.535259 0.941830 H\n0.689007 0.425607 0.959357 H\n0.956711 0.494469 0.787793 H\n0.504211 0.408174 0.809798 H\n0.760456 0.454823 0.635881 H\n0.309086 0.378029 0.658280 H\n0.306661 0.292611 0.346747 H\n0.906234 0.399980 0.336258 H\n0.126094 0.866606 0.426258 H\n0.005641 0.837161 0.028052 C\n0.919687 0.630389 0.950992 C\n0.844808 0.821113 0.876396 C\n0.740724 0.607862 0.799367 C\n0.659598 0.788603 0.723986 C\n0.318109 0.723879 0.417708 C\n0.472778 0.754052 0.571484 C\n0.361144 0.538394 0.495002 C\n0.198056 0.503614 0.342190 C\n0.314264 0.646533 0.261142 C\n0.548821 0.573593 0.647347 C\n0.267726 0.088497 0.028788 O\n0.211809 0.461165 0.196994 O\n0.520013 0.926973 0.259183 O\n0.809799 0.761184 0.088694 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 2.044703051956257,
"density_atomic": 0.12815980833709198,
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{
"id": "jvasp-88050",
"created_at": "2022-09-04T14:35:50.669391Z",
"updated_at": "2022-09-04T14:35:50.669417Z",
"structure_string": "Si3 O6\n1.0\n5.273615 0.017146 -0.695418\n-0.795361 5.213321 -0.695422\n0.014687 0.017149 5.319248\nSi O\n3 6\ndirect\n0.716509 0.283491 0.500000 Si\n0.499999 0.716510 0.283492 Si\n0.283491 0.499999 0.716510 Si\n0.308451 0.691549 0.500002 O\n0.499998 0.308451 0.691550 O\n0.691551 0.500000 0.308450 O\n0.000002 0.331956 0.668046 O\n0.668046 0.000001 0.331954 O\n0.331954 0.668044 -0.000002 O\n",
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"formula_full": "Si3 O6",
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{
"id": "jvasp-5212",
"created_at": "2022-09-04T14:36:44.944545Z",
"updated_at": "2022-09-04T14:36:44.944566Z",
"structure_string": "C4 S8 N4 Cl4 O8\n1.0\n5.154250 0.000000 0.000000\n0.000000 7.292745 0.000000\n0.000000 0.000000 13.630166\nC S N Cl O\n4 8 4 4 8\ndirect\n0.435248 0.424509 0.904449 C\n0.935248 0.575492 0.095551 C\n0.435248 0.575492 0.404449 C\n0.935248 0.424509 0.595552 C\n0.647684 0.338592 0.647540 S\n0.147684 0.661409 0.352461 S\n0.647684 0.661409 0.147540 S\n0.147684 0.338592 0.852461 S\n0.939834 0.984852 0.885248 S\n0.439834 0.015149 0.114752 S\n0.939834 0.015149 0.385248 S\n0.439834 0.984852 0.614752 S\n0.643585 0.134470 0.595120 N\n0.143585 0.865530 0.404881 N\n0.643585 0.865530 0.095119 N\n0.143585 0.134470 0.904881 N\n0.987762 0.646829 0.645460 Cl\n0.487762 0.353172 0.354541 Cl\n0.987762 0.353172 0.145460 Cl\n0.487762 0.646829 0.854541 Cl\n0.728829 0.029595 0.816870 O\n0.228829 0.970406 0.183130 O\n0.728829 0.970406 0.316870 O\n0.228829 0.029595 0.683130 O\n0.079659 0.353079 0.538142 O\n0.579659 0.646921 0.461859 O\n0.079659 0.646921 0.038141 O\n0.579659 0.353079 0.961859 O\n",
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{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
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{
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"created_at": "2022-09-04T14:36:39.937825Z",
"updated_at": "2022-09-04T14:36:39.937842Z",
"structure_string": "K4 Na1 Cl5\n1.0\n5.957714 0.005202 -9.863887\n-0.214864 4.233769 -10.715394\n-0.010639 -0.005202 11.523476\nK Na Cl\n4 1 5\ndirect\n0.598961 0.598961 0.000000 K\n0.194673 0.194673 0.000000 K\n0.805327 0.805327 0.000000 K\n0.401039 0.401039 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.297774 0.797774 0.500001 Cl\n0.910944 0.410945 0.500000 Cl\n0.500000 -0.000000 0.500000 Cl\n0.089056 0.589056 0.500001 Cl\n0.702226 0.202226 0.500000 Cl\n",
"nsites": 10,
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],
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"density": 2.0429440420500007,
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"volume": 289.88943104810795,
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"formula_full": "K4 Na1 Cl5",
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"spacegroup": 71
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{
"id": "jvasp-91764",
"created_at": "2022-09-04T14:36:15.336545Z",
"updated_at": "2022-09-04T14:36:15.336555Z",
"structure_string": "Na2 C2 O4\n1.0\n-2.946106 -2.887508 1.436170\n-2.946106 2.887508 1.436170\n-0.050987 0.000000 -6.378662\nNa C O\n2 2 4\ndirect\n0.816157 0.183844 0.250000 Na\n0.183844 0.816158 0.750000 Na\n0.314682 0.685319 0.250000 C\n0.685320 0.314682 0.750000 C\n0.110936 0.660031 0.342597 O\n0.339970 0.889065 0.157404 O\n0.889065 0.339970 0.657404 O\n0.660032 0.110937 0.842597 O\n",
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},
{
"id": "jvasp-101828",
"created_at": "2022-09-04T14:36:54.456826Z",
"updated_at": "2022-09-04T14:36:54.456848Z",
"structure_string": "H4 C8 S4 O2\n1.0\n5.014094 0.010076 -0.029502\n-0.019260 6.174898 -0.989178\n0.024841 0.653462 6.736094\nH C S O\n4 8 4 2\ndirect\n0.654166 0.967673 0.861175 H\n0.653458 0.944576 0.606586 H\n0.654168 0.467850 0.361034 H\n0.653460 0.444566 0.106449 H\n0.392268 0.229816 0.238153 C\n0.392266 0.729722 0.738158 C\n0.153803 0.856131 0.738759 C\n0.153806 0.356223 0.238703 C\n0.915299 0.229808 0.238168 C\n0.653798 0.844194 0.736193 C\n0.915298 0.729715 0.738173 C\n0.653802 0.344284 0.236126 C\n0.948890 0.460252 0.739253 S\n0.948892 0.960352 0.239320 S\n0.358599 0.460259 0.739153 S\n0.358602 0.960358 0.239220 S\n0.153846 0.560702 0.239839 O\n0.153844 0.060619 0.739991 O\n",
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}
]
}