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{
"id": "jvasp-25021",
"created_at": "2022-09-04T14:37:45.987809Z",
"updated_at": "2022-09-04T14:37:45.987835Z",
"structure_string": "K10 Au2 I4 O4\n1.0\n5.493246 0.000000 0.000000\n0.000000 7.191259 -0.000000\n0.000000 0.000000 14.029784\nK Au I O\n10 2 4 4\ndirect\n0.500000 0.330247 0.601457 K\n0.000000 0.097263 0.761042 K\n0.000000 0.402737 0.261042 K\n0.000000 0.902737 0.238958 K\n0.500000 0.830247 0.898543 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.597264 0.738958 K\n0.500000 0.169753 0.101457 K\n0.500000 0.669753 0.398543 K\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.652706 0.145157 I\n0.500000 0.347294 0.854842 I\n0.500000 0.152706 0.354843 I\n0.500000 0.847295 0.645157 I\n0.000000 0.183860 0.110929 O\n0.000000 0.683860 0.389071 O\n0.000000 0.816140 0.889070 O\n0.000000 0.316140 0.610929 O\n",
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{
"id": "jvasp-97933",
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"updated_at": "2022-09-04T14:36:04.528384Z",
"structure_string": "Mg4 H24 Br8 N8\n1.0\n5.904854 0.000000 0.000000\n0.000000 11.815269 0.000000\n-0.000000 0.000000 7.944611\nMg H Br N\n4 24 8 8\ndirect\n0.497778 0.499913 0.250000 Mg\n0.997778 0.000087 0.250000 Mg\n0.502221 0.500087 0.750000 Mg\n0.002221 -0.000087 0.750000 Mg\n0.759747 0.816541 0.147682 H\n0.259747 0.683459 0.352318 H\n0.240252 0.183459 0.647682 H\n0.740252 0.316541 0.852318 H\n0.240252 0.183459 0.852318 H\n0.740252 0.316541 0.647682 H\n0.259747 0.683459 0.147682 H\n0.417116 0.101661 0.750000 H\n0.917115 0.398339 0.750000 H\n0.582884 0.898339 0.250000 H\n0.082884 0.601661 0.250000 H\n0.759747 0.816541 0.352318 H\n0.868646 0.384232 0.352422 H\n0.631353 0.884232 0.647578 H\n0.131354 0.615768 0.852422 H\n0.631353 0.884232 0.852422 H\n0.131354 0.615768 0.647578 H\n0.368646 0.115768 0.352422 H\n0.868646 0.384232 0.147578 H\n0.792160 0.794331 0.750000 H\n0.292160 0.705669 0.750000 H\n0.207839 0.205669 0.250000 H\n0.707839 0.294331 0.250000 H\n0.368646 0.115768 0.147578 H\n0.275358 0.385415 0.001853 Br\n0.775357 0.114585 0.498146 Br\n0.724642 0.614585 0.501853 Br\n0.224642 0.885415 0.998146 Br\n0.275358 0.385415 0.498146 Br\n0.224642 0.885415 0.501853 Br\n0.775357 0.114585 0.001853 Br\n0.724642 0.614585 0.998146 Br\n0.753300 0.369409 0.750000 N\n0.763293 0.376591 0.250000 N\n0.263293 0.123409 0.250000 N\n0.236706 0.623409 0.750000 N\n0.736706 0.876591 0.750000 N\n0.246699 0.630591 0.250000 N\n0.746699 0.869409 0.250000 N\n0.253300 0.130591 0.750000 N\n",
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"formula_full": "Mg4 H24 Br8 N8",
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{
"id": "jvasp-59533",
"created_at": "2022-09-04T14:38:29.378110Z",
"updated_at": "2022-09-04T14:38:29.378140Z",
"structure_string": "Nb8 Cr2 Se16\n1.0\n3.472442 -6.014445 0.000000\n3.472442 6.014445 0.000000\n0.000000 -0.000000 13.270316\nNb Cr Se\n8 2 16\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n-0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.500000 -0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.250000 Cr\n0.000000 0.000000 0.750000 Cr\n0.668885 0.834443 0.370023 Se\n0.834443 0.165557 0.870023 Se\n0.834443 0.668885 0.870023 Se\n0.333333 0.666667 0.625509 Se\n0.333333 0.666667 0.874492 Se\n0.666667 0.333333 0.374492 Se\n0.165557 0.331114 0.129978 Se\n0.834443 0.668885 0.629978 Se\n0.165557 0.331114 0.370023 Se\n0.165557 0.834443 0.129978 Se\n0.834443 0.165557 0.629978 Se\n0.165557 0.834443 0.370023 Se\n0.331114 0.165557 0.629978 Se\n0.668885 0.834443 0.129978 Se\n0.666667 0.333333 0.125508 Se\n0.331114 0.165557 0.870023 Se\n",
"nsites": 26,
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{
"id": "jvasp-49702",
"created_at": "2022-09-04T14:37:19.998027Z",
"updated_at": "2022-09-04T14:37:19.998061Z",
"structure_string": "Y6 Cu2 Si2 Se14\n1.0\n5.162776 -8.942191 -0.000000\n5.162776 8.942191 0.000000\n0.000000 0.000000 6.003361\nY Cu Si Se\n6 2 2 14\ndirect\n0.643716 0.867313 0.923412 Y\n0.132688 0.776402 0.923412 Y\n0.776402 0.643716 0.423413 Y\n0.356285 0.132688 0.423413 Y\n0.223598 0.356285 0.923412 Y\n0.867313 0.223599 0.423413 Y\n0.000000 0.000000 0.968324 Cu\n0.000000 0.000000 0.468324 Cu\n0.666667 0.333333 0.835166 Si\n0.333333 0.666667 0.335166 Si\n0.162846 0.262441 0.452096 Se\n0.837154 0.737560 0.952096 Se\n0.666667 0.333333 0.213268 Se\n0.521047 0.421591 0.679541 Se\n0.333333 0.666667 0.713268 Se\n0.900544 0.478954 0.679541 Se\n0.099457 0.521047 0.179541 Se\n0.421591 0.900544 0.179541 Se\n0.737560 0.900406 0.452096 Se\n0.900405 0.162847 0.952096 Se\n0.478954 0.578410 0.179541 Se\n0.262441 0.099595 0.952096 Se\n0.099595 0.837154 0.452096 Se\n0.578410 0.099457 0.679541 Se\n",
"nsites": 24,
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"density_atomic": 0.04329717510989372,
"volume": 554.3086803950825,
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"formula_full": "Y6 Cu2 Si2 Se14",
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{
"id": "jvasp-22907",
"created_at": "2022-09-04T14:38:01.735928Z",
"updated_at": "2022-09-04T14:38:01.735957Z",
"structure_string": "Pr4 Pt4 F28\n1.0\n0.000000 9.193075 0.032712\n5.533654 0.000000 0.000000\n0.000000 -5.840374 -10.917677\nPr Pt F\n4 4 28\ndirect\n0.811037 0.762850 0.237230 Pr\n0.188964 0.262850 0.262770 Pr\n0.188964 0.237150 0.762771 Pr\n0.811037 0.737149 0.737230 Pr\n0.272871 0.756342 0.041701 Pt\n0.727130 0.256343 0.458300 Pt\n0.727130 0.243657 0.958300 Pt\n0.272872 0.743657 0.541701 Pt\n0.030347 0.747846 0.452541 F\n0.720784 0.954544 0.373096 F\n0.279217 0.454544 0.126904 F\n0.279217 0.045456 0.626904 F\n0.720785 0.545455 0.873096 F\n0.739092 0.429503 0.324702 F\n0.260909 0.570497 0.675298 F\n0.260909 0.929502 0.175298 F\n0.969654 0.247847 0.047460 F\n0.961441 0.384857 0.771815 F\n0.038561 0.884857 0.728186 F\n0.739092 0.070497 0.824702 F\n0.969654 0.252153 0.547460 F\n0.485489 0.275128 0.365505 F\n0.514513 0.724871 0.634495 F\n0.485489 0.224871 0.865505 F\n0.038560 0.615142 0.228186 F\n0.514512 0.775128 0.134495 F\n0.273005 0.063428 0.962188 F\n0.726997 0.563428 0.537812 F\n0.726997 0.936571 0.037812 F\n0.273004 0.436571 0.462188 F\n0.708336 0.077973 0.588195 F\n0.291666 0.577972 0.911806 F\n0.291666 0.922026 0.411805 F\n0.708335 0.422027 0.088195 F\n0.030347 0.752152 0.952541 F\n0.961441 0.115142 0.271815 F\n",
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{
"id": "jvasp-23902",
"created_at": "2022-09-04T14:37:41.750043Z",
"updated_at": "2022-09-04T14:37:41.750084Z",
"structure_string": "Si6 Bi8 O24\n1.0\n8.450712 -0.000000 -2.987778\n-4.225356 7.318531 -2.987778\n0.000000 0.000000 8.963334\nSi Bi O\n6 8 24\ndirect\n0.250000 0.625000 0.375000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.749999 0.875000 0.124999 Si\n0.125000 0.750000 0.874999 Si\n0.875000 0.125000 0.749999 Si\n0.161348 0.161348 0.161348 Bi\n0.500000 -0.000000 0.338651 Bi\n0.500000 -0.000000 0.838651 Bi\n0.838651 0.500000 -0.000000 Bi\n-0.000000 0.838652 0.499999 Bi\n-0.000000 0.338652 0.500000 Bi\n0.338651 0.500000 -0.000000 Bi\n0.661348 0.661348 0.661348 Bi\n0.429764 0.771087 0.580718 O\n0.309631 0.658678 0.228912 O\n0.658678 0.228913 0.309631 O\n0.809631 0.728913 0.158678 O\n0.349046 0.190369 0.419281 O\n0.150954 0.570236 0.841321 O\n0.341322 0.070236 0.650954 O\n0.070235 0.650954 0.341321 O\n0.580718 0.429764 0.771087 O\n0.728913 0.158678 0.809631 O\n0.228913 0.309631 0.658678 O\n0.271087 0.929764 0.080718 O\n0.650954 0.341322 0.070235 O\n0.841322 0.150954 0.570235 O\n0.158678 0.809631 0.728912 O\n0.771087 0.580718 0.429764 O\n0.919281 0.690369 0.849045 O\n0.190368 0.419282 0.349046 O\n0.690368 0.849046 0.919281 O\n0.929764 0.080718 0.271087 O\n0.849045 0.919281 0.690368 O\n0.419281 0.349046 0.190368 O\n0.080718 0.271087 0.929764 O\n0.570235 0.841322 0.150954 O\n",
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{
"id": "jvasp-13113",
"created_at": "2022-09-04T14:37:07.546719Z",
"updated_at": "2022-09-04T14:37:07.546739Z",
"structure_string": "Tl4 Zn2 I8\n1.0\n0.000000 7.809705 -0.064539\n8.062050 0.000000 0.000000\n0.000000 -2.829790 -8.781700\nTl Zn I\n4 2 8\ndirect\n0.250871 0.027492 0.563785 Tl\n0.749128 0.527492 0.436216 Tl\n0.236150 0.017090 0.058406 Tl\n0.763849 0.517090 0.941594 Tl\n0.784341 0.972001 0.198610 Zn\n0.215658 0.472001 0.801390 Zn\n0.034406 0.736319 0.266573 I\n0.965593 0.236319 0.733427 I\n0.975596 0.246611 0.250131 I\n0.024403 0.746611 0.749869 I\n0.410572 0.447314 0.612500 I\n0.589427 0.947314 0.387500 I\n0.405274 0.440505 0.089063 I\n0.594725 0.940505 0.910937 I\n",
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{
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"created_at": "2022-09-04T14:35:58.746407Z",
"updated_at": "2022-09-04T14:35:58.746439Z",
"structure_string": "Mg14 Si8 H4 O32\n1.0\n5.804197 0.000000 0.000000\n0.000000 11.567013 -0.000000\n0.000000 -0.000000 8.258623\nMg Si H O\n14 8 4 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.253922 0.114811 0.251541 Mg\n0.253922 0.885189 0.748459 Mg\n0.253922 0.385189 0.251541 Mg\n0.253922 0.614811 0.748459 Mg\n0.746078 0.885189 0.748459 Mg\n0.746078 0.614811 0.748459 Mg\n0.746078 0.114811 0.251541 Mg\n0.000000 0.750000 0.045017 Mg\n0.000000 0.250000 0.954983 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.746078 0.385189 0.251541 Mg\n0.500000 0.123653 0.887577 Si\n0.500000 0.376347 0.887577 Si\n0.500000 0.876347 0.112423 Si\n0.500000 0.623653 0.112423 Si\n0.000000 0.118926 0.608968 Si\n0.000000 0.618926 0.391031 Si\n0.000000 0.381074 0.608968 Si\n0.000000 0.881073 0.391031 Si\n0.000000 0.250000 0.358834 H\n0.000000 0.750000 0.641166 H\n0.500000 0.750000 0.597396 H\n0.500000 0.250000 0.402604 H\n0.740978 0.624582 0.999132 O\n0.740978 0.124582 0.000867 O\n0.740978 0.875418 0.999132 O\n0.259022 0.624582 0.999132 O\n0.259022 0.375418 0.000867 O\n0.259022 0.875418 0.999132 O\n0.230184 0.617539 0.505010 O\n0.230184 0.882460 0.505010 O\n0.230184 0.117540 0.494990 O\n0.230184 0.382460 0.494990 O\n0.769817 0.117540 0.494990 O\n0.769817 0.882460 0.505010 O\n0.740978 0.375418 0.000867 O\n0.259022 0.124582 0.000867 O\n0.500000 0.512188 0.238927 O\n0.500000 0.750000 0.717778 O\n0.500000 0.987811 0.238927 O\n0.500000 0.012189 0.761072 O\n0.000000 0.014400 0.751131 O\n0.000000 0.985599 0.248869 O\n0.000000 0.485599 0.751131 O\n0.000000 0.514400 0.248869 O\n0.500000 0.250000 0.793870 O\n0.500000 0.750000 0.206129 O\n0.000000 0.750000 0.289802 O\n0.000000 0.250000 0.710198 O\n0.500000 0.250000 0.282223 O\n0.769817 0.382460 0.494990 O\n0.000000 0.750000 0.761111 O\n0.000000 0.250000 0.238888 O\n0.500000 0.487811 0.761072 O\n0.769817 0.617539 0.505010 O\n",
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"formula_full": "Mg14 Si8 H4 O32",
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{
"id": "jvasp-97614",
"created_at": "2022-09-04T14:36:00.524158Z",
"updated_at": "2022-09-04T14:36:00.524184Z",
"structure_string": "La10 Sn6 Cl2\n1.0\n9.640619 0.000000 0.000000\n-4.820310 8.349021 -0.000000\n-0.000000 0.000000 6.891458\nLa Sn Cl\n10 6 2\ndirect\n0.666667 0.333333 0.000000 La\n-0.000000 0.737983 0.750000 La\n-0.000000 0.262017 0.250000 La\n0.737983 0.737983 0.250000 La\n0.737983 -0.000000 0.750000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.262017 -0.000000 0.250000 La\n0.262017 0.262017 0.750000 La\n0.386513 0.386513 0.250000 Sn\n-0.000000 0.386513 0.750000 Sn\n0.386513 -0.000000 0.750000 Sn\n0.613487 -0.000000 0.250000 Sn\n-0.000000 0.613487 0.250000 Sn\n0.613487 0.613487 0.750000 Sn\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 18,
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{
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