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{
"id": "jvasp-19711",
"created_at": "2022-09-04T14:38:28.157579Z",
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"structure_string": "Be2 B1\n1.0\n2.803122 0.000000 1.618383\n0.934374 2.642809 1.618383\n-0.000000 -0.000000 3.236767\nBe B\n2 1\ndirect\n0.749998 0.750000 0.750000 Be\n0.249999 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 B\n",
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{
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"structure_string": "Si1 C1\n1.0\n3.093340 -0.000000 0.000000\n-1.546670 2.678911 -0.000000\n-0.000000 0.000000 4.023370\nSi C\n1 1\ndirect\n0.333333 0.666666 0.000000 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:37:38.606125Z",
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"structure_string": "Li5 P1 S4 Cl2\n1.0\n0.000000 0.000000 -5.927445\n0.000000 -5.192633 2.963723\n-7.151625 0.000000 0.000000\nLi P S Cl\n5 1 4 2\ndirect\n0.300201 0.383445 0.754393 Li\n0.916756 0.616554 0.245607 Li\n0.300201 0.383445 0.245607 Li\n0.916756 0.616554 0.754393 Li\n0.620635 0.000000 0.500000 Li\n0.564395 0.000000 0.000000 P\n0.931076 0.322686 0.000000 S\n0.608389 0.677313 0.000000 S\n0.361074 0.000000 0.764812 S\n0.361074 0.000000 0.235187 S\n0.680851 0.648439 0.500000 Cl\n0.032411 0.351560 0.500000 Cl\n",
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"formula_full": "Li5 P1 S4 Cl2",
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{
"id": "jvasp-88239",
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"updated_at": "2022-09-04T14:36:16.718175Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.304823 0.003159 0.037436\n0.003159 6.304823 0.037436\n0.065888 0.065888 11.027715\nSr H O\n2 32 20\ndirect\n0.000815 -0.001361 0.251267 Sr\n-0.001361 0.000815 0.751268 Sr\n0.282500 0.390475 0.645515 H\n0.140144 0.313688 0.533060 H\n0.393010 0.724876 0.649167 H\n0.454266 0.970005 0.631834 H\n0.614368 0.277728 0.645910 H\n0.689052 0.137485 0.531670 H\n0.137485 0.689051 0.031670 H\n0.970005 0.454265 0.131834 H\n0.724876 0.393010 0.149166 H\n0.549107 0.973803 0.131837 H\n0.611493 0.729019 0.149520 H\n0.390475 0.282500 0.145515 H\n0.313688 0.140144 0.033060 H\n0.973803 0.549107 0.631838 H\n0.729019 0.611493 0.649521 H\n0.277727 0.614367 0.145910 H\n0.608923 0.717022 0.857001 H\n0.685712 0.859384 0.969455 H\n0.025725 0.450301 0.370679 H\n0.270517 0.387913 0.353010 H\n0.717021 0.608923 0.357000 H\n0.606484 0.274540 0.353363 H\n0.545207 0.029419 0.370723 H\n0.385117 0.721698 0.356650 H\n0.859384 0.685711 0.469455 H\n0.310410 0.861942 0.470882 H\n0.721698 0.385117 0.856650 H\n0.861942 0.310410 0.970882 H\n0.029419 0.545207 0.870723 H\n0.274540 0.606484 0.853363 H\n0.450301 0.025725 0.870679 H\n0.387913 0.270517 0.853011 H\n0.326775 0.125936 0.876724 O\n0.134400 0.676054 0.122557 O\n0.676054 0.134400 0.622557 O\n0.331575 0.869432 0.626389 O\n0.138897 0.329212 0.623561 O\n0.873591 0.672633 0.625795 O\n0.670186 0.860627 0.878955 O\n0.869432 0.331574 0.126388 O\n0.129988 0.667903 0.876168 O\n0.497705 0.495146 0.819110 O\n0.323418 0.865023 0.379994 O\n0.667903 0.129988 0.376168 O\n0.860627 0.670186 0.378955 O\n0.125936 0.326775 0.376724 O\n0.501725 0.504359 0.183425 O\n0.504359 0.501725 0.683425 O\n0.495146 0.497705 0.319110 O\n0.672633 0.873591 0.125794 O\n0.865023 0.323419 0.879995 O\n0.329212 0.138896 0.123560 O\n",
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"formula_full": "Sr2 H32 O20",
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{
"id": "jvasp-34220",
"created_at": "2022-09-04T14:37:08.719667Z",
"updated_at": "2022-09-04T14:37:08.719681Z",
"structure_string": "Li4 C1 O4\n1.0\n4.452601 -0.170244 0.111335\n0.183391 4.394003 0.072181\n-0.095531 -0.070021 4.396834\nLi C O\n4 1 4\ndirect\n0.004330 0.505035 0.005293 Li\n0.504319 0.002881 0.504473 Li\n0.004330 0.005286 0.505041 Li\n0.504319 0.504473 0.002868 Li\n0.504220 0.004658 0.004659 C\n0.692548 0.190327 0.190332 O\n0.314887 0.818704 0.190769 O\n0.694597 0.818108 0.818105 O\n0.314880 0.190768 0.818699 O\n",
"nsites": 9,
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"elements": [
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"density": 1.998371739138551,
"density_atomic": 0.10437301974854073,
"volume": 86.2291808906471,
"volume_molar": 5.7698251660331,
"formula_full": "Li4 C1 O4",
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"formula_anonymous": "AB4C4",
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{
"id": "jvasp-74240",
"created_at": "2022-09-04T14:36:05.840818Z",
"updated_at": "2022-09-04T14:36:05.840846Z",
"structure_string": "Ca2 Mg1 Be1\n1.0\n-2.553534 2.553534 3.614670\n2.553534 -2.553534 3.614670\n2.553534 2.553534 -3.614670\nCa Mg Be\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 Mg\n0.749999 0.250000 0.499999 Be\n",
"nsites": 4,
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{
"id": "jvasp-5389",
"created_at": "2022-09-04T14:38:13.307766Z",
"updated_at": "2022-09-04T14:38:13.307785Z",
"structure_string": "C1 S14\n1.0\n7.264461 -0.016578 -0.587424\n-0.635510 7.236629 -0.587424\n-0.015221 -0.016578 7.288156\nC S\n1 14\ndirect\n0.500000 0.500000 0.500001 C\n0.229669 0.229669 0.841363 S\n0.841363 0.229669 0.229670 S\n0.158637 0.770331 0.770332 S\n0.770331 0.158637 0.770332 S\n0.770331 0.770331 0.158638 S\n0.309335 0.690665 0.000001 S\n0.000000 0.309335 0.690666 S\n0.690665 -0.000000 0.309335 S\n0.690665 0.309335 0.000001 S\n0.000000 0.690665 0.309336 S\n0.309335 -0.000000 0.690666 S\n0.365291 0.365291 0.365291 S\n0.634709 0.634709 0.634710 S\n0.229669 0.841363 0.229670 S\n",
"nsites": 15,
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"density": 1.9987835526812237,
"density_atomic": 0.03917253848822234,
"volume": 382.92131628155573,
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"formula_full": "C1 S14",
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{
"id": "jvasp-26910",
"created_at": "2022-09-04T14:38:29.670026Z",
"updated_at": "2022-09-04T14:38:29.670059Z",
"structure_string": "N4 Cl4 O4\n1.0\n3.936176 -0.000000 0.000000\n0.000000 4.888176 0.000000\n0.000000 0.000000 11.305334\nN Cl O\n4 4 4\ndirect\n0.707676 0.250000 0.652996 N\n0.207675 0.750001 0.847003 N\n0.292325 0.750001 0.347003 N\n0.792326 0.250000 0.152996 N\n0.515254 0.250000 0.847486 Cl\n0.015253 0.750001 0.652514 Cl\n0.484747 0.750001 0.152514 Cl\n-0.015253 0.250000 0.347486 Cl\n0.488667 0.250000 0.587993 O\n0.988667 0.750001 0.912007 O\n0.511334 0.750001 0.412007 O\n0.011334 0.250000 0.087993 O\n",
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"elements": [
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"chemical_system": "Cl-N-O",
"density": 1.9988231825687086,
"density_atomic": 0.05516663640627385,
"volume": 217.52277792733605,
"volume_molar": 10.916273226538657,
"formula_full": "N4 Cl4 O4",
"formula_reduced": "NClO",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-101967",
"created_at": "2022-09-04T14:37:02.135688Z",
"updated_at": "2022-09-04T14:37:02.135697Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.007552 0.063583 0.101066\n1.006004 4.204570 0.045652\n-0.271822 0.023092 16.853480\nCd H C O\n1 20 12 4\ndirect\n0.325071 0.953537 0.857146 Cd\n0.702700 0.693036 0.514784 H\n0.828862 0.165146 0.588874 H\n0.426208 0.782179 0.015445 H\n0.202924 0.345056 0.145520 H\n0.794153 0.369845 0.188163 H\n0.436286 0.264405 0.293435 H\n0.011189 0.317018 0.329097 H\n0.643390 0.208542 0.440006 H\n0.212828 0.272659 0.472757 H\n0.587566 0.389172 0.053666 H\n0.391008 0.242222 0.617683 H\n0.979097 0.899116 0.086149 H\n0.584558 0.926383 0.134986 H\n0.266209 0.808873 0.227851 H\n0.844131 0.859093 0.264638 H\n0.494719 0.744284 0.370215 H\n0.065696 0.807407 0.403713 H\n0.899557 0.640848 0.662882 H\n0.451032 0.752224 0.685207 H\n0.268159 0.768486 0.545032 H\n0.905097 0.532294 0.965606 C\n0.659094 0.608520 0.035427 C\n0.803509 0.755108 0.106879 C\n0.974187 0.514747 0.170420 C\n0.072728 0.676181 0.243965 C\n0.206210 0.448178 0.312848 C\n0.598990 0.359057 0.602445 C\n0.413693 0.397855 0.457012 C\n0.495873 0.573905 0.529733 C\n0.671536 0.547502 0.674527 C\n0.738808 0.341103 0.748424 C\n0.294534 0.618373 0.385974 C\n0.135780 0.273529 0.965528 O\n0.528266 0.407541 0.807374 O\n-0.002055 0.101283 0.747872 O\n0.871201 0.743985 0.909429 O\n",
"nsites": 37,
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"elements": [
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"density": 1.9989600393746378,
"density_atomic": 0.13073442443109184,
"volume": 283.01650587448864,
"volume_molar": 4.606392529133885,
"formula_full": "Cd1 H20 C12 O4",
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{
"id": "jvasp-101969",
"created_at": "2022-09-04T14:37:03.211668Z",
"updated_at": "2022-09-04T14:37:03.211696Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.884237 0.060889 0.996410\n0.969921 4.201700 0.264656\n-0.139488 0.102302 17.366804\nCd H C O\n1 20 12 4\ndirect\n0.469476 0.970536 0.858316 Cd\n0.188781 0.709663 0.515973 H\n0.240256 0.182165 0.589964 H\n0.413082 0.798928 0.016820 H\n0.058032 0.362450 0.146819 H\n0.607237 0.387594 0.189443 H\n0.143707 0.281989 0.294651 H\n0.683728 0.334240 0.330318 H\n0.203993 0.225953 0.441197 H\n0.741443 0.289766 0.473975 H\n0.535586 0.406659 0.055069 H\n0.774387 0.259475 0.618932 H\n0.894891 0.915802 0.087380 H\n0.452078 0.943496 0.136231 H\n0.039721 0.825688 0.229088 H\n0.581588 0.875860 0.265910 H\n0.125400 0.761158 0.371461 H\n0.663665 0.823874 0.404974 H\n0.238514 0.656623 0.663910 H\n0.768580 0.768704 0.686374 H\n0.724753 0.784903 0.546272 H\n0.941295 0.549130 0.966933 C\n0.625012 0.625619 0.036766 C\n0.698453 0.772689 0.108175 C\n0.805144 0.531679 0.171686 C\n0.830239 0.693616 0.245223 C\n0.894723 0.464961 0.314073 C\n-0.002448 0.375498 0.603608 C\n0.957797 0.414481 0.458220 C\n0.967234 0.591072 0.530940 C\n-0.001151 0.564376 0.675646 C\n-0.008365 0.357326 0.749524 C\n0.909760 0.635662 0.387214 C\n0.172477 0.290435 0.967084 O\n0.721350 0.423975 0.808547 O\n0.250867 0.116633 0.748837 O\n0.963704 0.760895 0.910555 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 1.9991969909687943,
"density_atomic": 0.1307499213543269,
"volume": 282.9829618002716,
"volume_molar": 4.605846563899833,
"formula_full": "Cd1 H20 C12 O4",
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"formula_anonymous": "AB4C12D20",
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"spacegroup": 1
},
{
"id": "jvasp-113731",
"created_at": "2022-09-04T14:38:48.624237Z",
"updated_at": "2022-09-04T14:38:48.624253Z",
"structure_string": "Sr1 Te1 O1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nSr Te O\n1 1 1\ndirect\n0.070312 0.371263 0.000000 Sr\n-0.068721 -0.031433 0.000000 Te\n0.298396 0.011205 0.000000 O\n",
"nsites": 3,
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"density": 1.999239820806392,
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"volume": 192.04741855379137,
"volume_molar": 38.55121957085225,
"formula_full": "Sr1 Te1 O1",
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"spacegroup": 6
},
{
"id": "jvasp-97374",
"created_at": "2022-09-04T14:36:05.057726Z",
"updated_at": "2022-09-04T14:36:05.057744Z",
"structure_string": "Na4 Li12 Si24\n1.0\n3.805379 0.000000 0.000000\n0.000000 10.338113 0.000000\n0.000000 0.000000 17.930670\nNa Li Si\n4 12 24\ndirect\n0.250000 0.748447 0.575796 Na\n0.750000 0.248448 0.924204 Na\n0.250000 0.751552 0.075796 Na\n0.750000 0.251552 0.424204 Na\n0.750000 0.563773 0.313156 Li\n0.250000 0.436226 0.686844 Li\n0.250000 0.063774 0.186844 Li\n0.750000 0.936226 0.813156 Li\n0.250000 0.014947 0.932062 Li\n0.750000 0.907379 0.473060 Li\n0.750000 0.592621 0.973060 Li\n0.250000 0.407379 0.026940 Li\n0.250000 0.485053 0.432062 Li\n0.750000 0.514946 0.567938 Li\n0.750000 0.985053 0.067938 Li\n0.250000 0.092621 0.526940 Li\n0.250000 0.501732 0.883672 Si\n0.250000 0.998267 0.383672 Si\n0.750000 0.001733 0.616328 Si\n0.750000 0.259365 0.116545 Si\n0.250000 0.743472 0.248704 Si\n0.250000 0.759365 0.383455 Si\n0.750000 0.240635 0.616545 Si\n0.750000 0.256527 0.751296 Si\n0.750000 0.498267 0.116328 Si\n0.250000 0.740635 0.883455 Si\n0.250000 0.138172 0.795475 Si\n0.250000 0.974660 0.695692 Si\n0.750000 0.638171 0.704525 Si\n0.250000 0.361828 0.295475 Si\n0.250000 0.334500 0.553822 Si\n0.750000 0.665499 0.446178 Si\n0.750000 0.834500 0.946178 Si\n0.250000 0.165499 0.053822 Si\n0.750000 0.243472 0.251296 Si\n0.750000 0.025340 0.304308 Si\n0.750000 0.474660 0.804308 Si\n0.250000 0.525340 0.195692 Si\n0.750000 0.861828 0.204525 Si\n0.250000 0.756527 0.748704 Si\n",
"nsites": 40,
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"elements": [
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],
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"volume": 705.4004134027316,
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"formula_full": "Na4 Li12 Si24",
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}
]
}