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{
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{
"id": "jvasp-103984",
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"structure_string": "H12 C20 S2 O4\n1.0\n5.777655 0.219330 -1.336258\n-1.456056 7.145886 -0.889579\n-0.022333 -0.357288 9.799667\nH C S O\n12 20 2 4\ndirect\n0.018947 0.050356 0.307093 H\n0.069964 0.330251 0.498914 H\n0.296208 0.101822 0.148362 H\n0.796208 0.101822 0.648362 H\n0.346177 0.378652 0.343986 H\n0.846178 0.378652 0.843986 H\n0.569964 0.330251 -0.001086 H\n0.012944 0.449481 0.233298 H\n0.186527 0.654098 0.769381 H\n0.686527 0.654098 0.269380 H\n0.518947 0.050356 0.807094 H\n0.512944 0.449481 0.733298 H\n0.492676 0.306719 0.335188 C\n0.901336 0.278915 0.421530 C\n0.401336 0.278915 0.921531 C\n0.872610 0.123729 0.313350 C\n0.372611 0.123729 0.813350 C\n0.712355 0.370892 0.430517 C\n0.212356 0.370892 0.930518 C\n0.654960 0.064165 0.214346 C\n0.154960 0.064165 0.714346 C\n0.992676 0.306719 0.835188 C\n0.768559 0.793118 0.104423 C\n0.964339 0.152522 0.726148 C\n0.268559 0.793118 0.604423 C\n0.577257 0.606244 0.573249 C\n0.077256 0.606245 0.073249 C\n0.469301 0.559505 0.675079 C\n0.969301 0.559506 0.175079 C\n0.292759 0.667858 0.693790 C\n0.792759 0.667858 0.193789 C\n0.464338 0.152523 0.226148 C\n0.963766 0.785389 0.995225 S\n0.463766 0.785390 0.495225 S\n0.260285 0.532075 0.036528 O\n0.616362 0.918734 0.095985 O\n0.116362 0.918734 0.595985 O\n0.760286 0.532075 0.536528 O\n",
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{
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"structure_string": "Zn1 H4 C4 O4\n1.0\n3.979916 0.103311 0.159275\n1.286337 4.149747 0.689272\n0.088090 -0.367741 7.207477\nZn H C O\n1 4 4 4\ndirect\n0.977170 0.214956 0.286594 Zn\n0.993600 0.873236 0.670283 H\n0.162813 0.442787 0.723239 H\n0.501068 0.932540 0.837807 H\n0.675728 0.499588 0.885311 H\n0.464283 0.634990 0.519716 C\n0.234726 0.665183 0.694616 C\n0.433591 0.707607 0.862865 C\n0.206735 0.723120 0.038686 C\n0.419931 0.868414 0.394125 O\n0.707482 0.361835 0.509034 O\n0.266201 0.465314 0.149073 O\n0.970231 -0.009435 0.065343 O\n",
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{
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"structure_string": "H12 C14 S2 N4\n1.0\n5.437560 -0.011994 -0.078470\n-0.237533 7.269521 -0.477774\n-0.046240 0.031675 7.793779\nH C S N\n12 14 2 4\ndirect\n0.909077 0.080610 0.809782 H\n0.075533 0.734817 0.620264 H\n0.065728 0.750504 0.303196 H\n0.342952 0.489719 0.279205 H\n0.350363 0.478523 0.594160 H\n0.540190 0.495855 0.826338 H\n0.496823 0.566852 0.055680 H\n0.030415 0.237381 0.265937 H\n0.863086 0.004511 0.041342 H\n0.309493 0.977945 0.261251 H\n0.320589 0.988336 0.582246 H\n0.042551 0.248742 0.586748 H\n0.714536 0.604896 0.628902 C\n0.914432 0.682848 0.545726 C\n0.909385 0.690818 0.366668 C\n0.705369 0.619745 0.269118 C\n0.502803 0.545252 0.354245 C\n0.507068 0.538632 0.530032 C\n0.816469 0.642395 0.951883 C\n0.465922 0.042502 0.333673 C\n0.874284 0.185625 0.336550 C\n0.668584 0.107411 0.245021 C\n0.472647 0.048028 0.513384 C\n0.683258 0.118482 0.604146 C\n0.586072 0.129766 0.923838 C\n0.881203 0.191394 0.514531 C\n0.312540 0.235334 0.925222 S\n0.098877 0.748070 0.961145 S\n0.694437 0.576663 0.804676 N\n0.727403 0.102269 0.782023 N\n0.700851 0.070261 0.065255 N\n0.671637 0.614249 0.089772 N\n",
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{
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"structure_string": "Hf1 H8 C6 O4\n1.0\n3.795290 0.225357 0.301908\n1.106159 4.462977 0.713282\n-0.150046 0.450414 9.430099\nHf H C O\n1 8 6 4\ndirect\n0.039709 0.828442 0.309015 Hf\n0.790853 0.202884 0.917210 H\n0.318279 0.322248 0.881951 H\n0.810209 0.741046 0.853943 H\n0.327179 0.881678 0.856399 H\n0.066097 0.331564 0.673150 H\n0.678801 0.220565 0.647186 H\n0.261407 0.722314 0.635896 H\n0.606277 0.899352 0.603278 H\n0.538183 0.393019 0.922315 C\n0.558828 0.694235 0.827480 C\n0.544521 0.695548 0.665215 C\n0.891348 0.442974 0.455105 C\n0.801031 0.409234 0.616312 C\n0.444394 0.400665 0.079747 C\n0.209888 0.641861 0.113289 O\n-0.016015 0.156516 0.415420 O\n0.591424 0.656079 0.362979 O\n0.580668 0.157847 0.171994 O\n",
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{
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"structure_string": "H9 C12 N1 O1\n1.0\n3.615410 -0.094677 -0.748843\n-2.079118 5.929925 -0.516636\n-0.174452 0.024886 9.428193\nH C N O\n9 12 1 1\ndirect\n0.639940 0.063541 0.098289 H\n0.524555 0.406627 0.510596 H\n0.130457 0.689784 0.979954 H\n0.146438 0.607999 0.442408 H\n0.898060 0.957812 0.887891 H\n0.676587 0.416541 0.203635 H\n0.457430 0.759340 0.646825 H\n0.100396 0.253323 0.335683 H\n0.959193 0.601944 0.749209 H\n0.847381 0.417244 0.728863 C\n0.014801 0.069833 0.309480 C\n0.596585 0.302942 0.591766 C\n0.752553 0.963417 0.174087 C\n0.954692 0.292109 0.835893 C\n0.165575 0.947651 0.411661 C\n0.037844 0.711234 0.368693 C\n0.626212 0.726360 0.135107 C\n0.813239 0.054659 0.804040 C\n0.562355 0.944376 0.666877 C\n0.772898 0.600195 0.232893 C\n0.442442 0.064687 0.556618 C\n0.365270 0.632874 0.992769 N\n0.189431 0.387018 0.977677 O\n",
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{
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"structure_string": "Zn1 H18 C11 O4\n1.0\n4.117495 0.000010 0.270033\n1.990623 4.062914 0.195969\n0.169367 -0.353923 16.404992\nZn H C O\n1 18 11 4\ndirect\n0.083245 0.016706 0.154078 Zn\n0.770312 0.295581 0.499355 H\n0.364230 0.787341 0.419780 H\n0.925948 0.594341 0.893182 H\n0.239418 0.784658 0.732012 H\n0.937907 0.605267 0.732766 H\n0.282265 0.790114 0.574933 H\n0.982638 0.609679 0.573031 H\n0.463338 0.125056 0.494650 H\n0.240616 0.759625 0.890376 H\n0.693940 0.229507 0.953805 H\n0.368119 0.080802 0.961522 H\n0.685172 0.283763 0.803820 H\n0.376572 0.112451 0.806484 H\n0.713131 0.299715 0.651656 H\n0.410153 0.122866 0.651271 H\n0.865040 0.259789 0.350296 H\n0.531373 0.135555 0.333189 H\n0.059945 0.615589 0.412517 H\n0.281793 0.457917 0.045546 C\n0.398544 0.310046 0.960403 C\n0.218326 0.526618 0.888428 C\n0.392979 0.349183 0.807212 C\n0.228129 0.545766 0.731203 C\n0.348057 0.551235 0.417451 C\n0.271955 0.550763 0.574074 C\n0.479936 0.361483 0.496395 C\n0.574742 0.355785 0.342175 C\n0.499392 0.544694 0.262781 C\n0.422528 0.361402 0.651966 C\n0.132079 0.772012 0.052742 O\n0.724589 0.455762 0.200874 O\n0.198306 0.804700 0.261056 O\n0.357673 0.260363 0.105555 O\n",
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"structure_string": "Si3 P3 Ir1\n1.0\n4.700803 0.003103 -1.528420\n-0.996696 4.591905 -1.597064\n-0.004395 -0.002425 5.539664\nSi P Ir\n3 3 1\ndirect\n0.412953 0.401714 0.637594 Si\n0.594365 0.590725 0.366178 Si\n0.288854 0.841193 0.841352 Si\n0.160116 0.707786 0.154890 P\n0.845652 0.293634 0.850351 P\n0.705474 0.161029 0.148884 P\n0.998382 0.998117 0.500752 Ir\n",
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"created_at": "2022-09-04T14:36:42.244463Z",
"updated_at": "2022-09-04T14:36:42.244491Z",
"structure_string": "H12 C10 S2 N4\n1.0\n4.333359 -0.066168 0.890224\n1.831303 6.576795 1.293960\n-0.156414 0.022777 9.674732\nH C S N\n12 10 2 4\ndirect\n0.075617 0.850409 0.151630 H\n0.009543 0.711576 0.408240 H\n0.509545 0.211576 0.908240 H\n0.748159 0.915199 0.761220 H\n0.985364 0.212988 0.650484 H\n0.485362 0.712989 0.150484 H\n0.248157 0.415199 0.261220 H\n0.180717 0.735982 0.904901 H\n0.451345 0.078071 0.229507 H\n0.951346 0.578071 0.729506 H\n0.575619 0.350409 0.651630 H\n0.680718 0.235981 0.404901 H\n0.860071 0.348752 0.903503 C\n0.740003 0.217272 0.703697 C\n0.240000 0.717273 0.203698 C\n0.360069 0.848751 0.403504 C\n0.573441 -0.000545 0.571813 C\n0.463244 0.017073 0.340823 C\n0.585727 0.103310 0.436193 C\n0.085726 0.603311 0.936193 C\n0.963244 0.517072 0.840823 C\n0.073439 0.499455 0.071813 C\n0.923433 0.288145 0.081938 S\n0.423433 0.788146 0.581938 S\n0.729549 0.218210 0.854666 N\n0.136582 0.538603 0.197321 N\n0.636583 0.038604 0.697320 N\n0.229549 0.718211 0.354666 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.5088089094941788,
"density_atomic": 0.10081478732985147,
"volume": 277.73703383798284,
"volume_molar": 5.973469685847199,
"formula_full": "H12 C10 S2 N4",
"formula_reduced": "H6C5SN2",
"formula_anonymous": "AB2C5D6",
"energy_above_hull": 5.106681892857143,
"spacegroup": 1
},
{
"id": "jvasp-103920",
"created_at": "2022-09-04T14:36:42.272869Z",
"updated_at": "2022-09-04T14:36:42.272902Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.087389 0.105366 0.267174\n1.717864 4.080267 0.230123\n0.312191 -0.297183 11.300476\nZn H C O\n1 10 7 4\ndirect\n0.954397 0.035467 0.197310 Zn\n0.248531 0.801334 0.583089 H\n0.188051 0.782163 0.812992 H\n0.882310 0.598125 0.811206 H\n0.349884 0.123143 0.689771 H\n0.657198 0.304009 0.693826 H\n0.625455 0.265345 0.911711 H\n0.316418 0.088179 0.914183 H\n0.741343 0.277437 0.479377 H\n0.404585 0.146977 0.456513 H\n0.943863 0.618682 0.575316 H\n0.379757 0.563019 0.354094 C\n0.452363 0.370548 0.469223 C\n0.230849 0.560579 0.579991 C\n0.367551 0.364337 0.692865 C\n0.171364 0.541524 0.808853 C\n0.334127 0.328607 0.915614 C\n0.187331 0.471550 0.038670 C\n0.019145 0.786148 0.049540 O\n0.606826 0.477828 0.264053 O\n0.081196 0.819488 0.351970 O\n0.256180 0.268489 0.125207 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9934018945694403,
"density_atomic": 0.11813337202476819,
"volume": 186.23018731224752,
"volume_molar": 5.097747280706912,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.3672424727272725,
"spacegroup": 1
}
]
}