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{
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{
"id": "jvasp-96791",
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"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
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"elements": [
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{
"id": "jvasp-89051",
"created_at": "2022-09-04T14:36:20.530974Z",
"updated_at": "2022-09-04T14:36:20.531011Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.587738 0.000000 0.000000\n-0.000000 7.587738 -0.000000\n0.000000 0.000000 16.266417\nBa Fe Si O\n4 4 16 40\ndirect\n0.250000 0.750000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.250000 0.250000 0.089352 Fe\n0.750000 0.750000 0.410648 Fe\n0.750000 0.750000 0.910649 Fe\n0.250000 0.250000 0.589352 Fe\n0.935301 0.517375 0.653904 Si\n0.564699 0.982626 0.653904 Si\n0.017375 0.435301 0.846096 Si\n0.517375 0.564699 0.653904 Si\n0.982626 0.935301 0.653904 Si\n0.435301 0.482626 0.846096 Si\n0.064699 0.017375 0.846096 Si\n0.482626 0.064699 0.846096 Si\n0.435301 0.017375 0.346096 Si\n0.982626 0.564699 0.153904 Si\n0.482626 0.435301 0.346096 Si\n0.017375 0.064699 0.346096 Si\n0.935301 0.982626 0.153904 Si\n0.564699 0.517375 0.153904 Si\n0.517375 0.935301 0.153904 Si\n0.064699 0.482626 0.346096 Si\n0.501706 0.721428 0.136074 O\n0.998295 0.778572 0.136074 O\n0.221428 0.001706 0.363926 O\n0.721428 0.998295 0.136074 O\n0.778572 0.501706 0.136074 O\n0.498295 0.221428 0.363926 O\n0.278572 0.498295 0.363926 O\n0.998295 0.721428 0.636074 O\n0.026750 0.386110 0.589304 O\n0.471793 0.528208 0.750000 O\n0.473250 0.113890 0.589304 O\n0.886110 0.526750 0.910696 O\n0.386110 0.473250 0.589304 O\n0.113890 0.026750 0.589304 O\n0.973250 0.886110 0.910696 O\n0.526750 0.613890 0.910696 O\n0.613890 0.973250 0.910696 O\n0.973250 0.613890 0.410696 O\n0.526750 0.886110 0.410696 O\n0.113890 0.473250 0.089304 O\n0.613890 0.526750 0.410696 O\n0.886110 0.973250 0.410696 O\n0.026750 0.113890 0.089304 O\n0.028207 0.971793 0.750000 O\n0.473250 0.386110 0.089304 O\n0.386110 0.026750 0.089304 O\n0.501706 0.778572 0.636074 O\n0.221428 0.498295 0.863926 O\n0.721428 0.501706 0.636074 O\n0.778572 0.998295 0.636074 O\n0.001706 0.221428 0.863926 O\n0.498295 0.278572 0.863926 O\n0.278572 0.001706 0.863926 O\n0.471793 0.971793 0.250000 O\n0.528208 0.471793 0.250000 O\n0.971793 0.028207 0.250000 O\n0.028207 0.528208 0.250000 O\n0.528208 0.028207 0.750000 O\n0.001706 0.278572 0.363926 O\n0.971793 0.471793 0.750000 O\n",
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{
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"structure_string": "Sr2 Al24 O38\n1.0\n5.622457 -0.000000 -0.000000\n-2.811228 4.869190 0.000000\n-0.000000 -0.000000 22.085424\nSr Al O\n2 24 38\ndirect\n0.666667 0.333333 0.250000 Sr\n0.333333 0.666667 0.750000 Sr\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.309347 Al\n0.666667 0.333333 0.809347 Al\n0.666667 0.333333 0.690653 Al\n0.333333 0.666667 0.190653 Al\n0.168151 0.831849 0.608943 Al\n0.168151 0.336301 0.608943 Al\n0.663699 0.831849 0.608943 Al\n0.336301 0.168151 0.108943 Al\n0.000000 0.000000 0.000000 Al\n0.831849 0.663699 0.108943 Al\n0.831849 0.663699 0.391057 Al\n0.663699 0.831849 0.891057 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.168151 0.831849 0.891057 Al\n0.666667 0.333333 0.528455 Al\n0.666667 0.333333 0.971545 Al\n0.333333 0.666667 0.028455 Al\n0.168151 0.336301 0.891057 Al\n0.831849 0.168151 0.391057 Al\n0.336301 0.168151 0.391057 Al\n0.333333 0.666667 0.471545 Al\n0.831849 0.168151 0.108943 Al\n0.666667 0.333333 0.054333 O\n0.845305 0.690609 0.552104 O\n0.363514 0.181757 0.750000 O\n0.818243 0.181757 0.750000 O\n0.181757 0.363514 0.250000 O\n0.333333 0.666667 0.554333 O\n0.502400 0.497600 0.351643 O\n0.000000 0.000000 0.350246 O\n0.502401 0.004800 0.351643 O\n0.995201 0.497600 0.351643 O\n0.004799 0.502400 0.851643 O\n0.497600 0.995200 0.648357 O\n0.497600 0.502400 0.851643 O\n0.497600 0.995200 0.851643 O\n0.502400 0.497600 0.148357 O\n0.995201 0.497600 0.148357 O\n0.004799 0.502400 0.648357 O\n0.497600 0.502400 0.648357 O\n0.502401 0.004800 0.148357 O\n0.154695 0.845304 0.447896 O\n0.154696 0.309391 0.447896 O\n0.333333 0.666667 0.945667 O\n0.690609 0.845304 0.447896 O\n0.309392 0.154696 0.947896 O\n0.845305 0.154696 0.947896 O\n0.845305 0.690609 0.947896 O\n0.154695 0.845304 0.052104 O\n0.690609 0.845304 0.052104 O\n0.309392 0.154696 0.552104 O\n0.845305 0.154696 0.552104 O\n0.154696 0.309391 0.052104 O\n0.818243 0.636486 0.750000 O\n0.181757 0.818243 0.250000 O\n0.000000 0.000000 0.149754 O\n0.000000 0.000000 0.649754 O\n0.000000 0.000000 0.850246 O\n0.636486 0.818243 0.250000 O\n0.666667 0.333333 0.445667 O\n",
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{
"id": "jvasp-95245",
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