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{
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{
"id": "jvasp-119331",
"created_at": "2022-09-04T14:38:50.573134Z",
"updated_at": "2022-09-04T14:38:50.573161Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.008450 -0.020072 7.176193\n2.593699 5.419834 7.176193\n-0.031976 -0.020072 9.359391\nLi Mn F\n2 7 16\ndirect\n0.674648 0.674649 0.674649 Li\n0.325351 0.325351 0.325351 Li\n0.000000 0.000000 0.000000 Mn\n0.114724 0.482337 0.733178 Mn\n0.517662 0.266823 0.885276 Mn\n0.266822 0.885276 0.517663 Mn\n0.733177 0.114725 0.482337 Mn\n0.482337 0.733177 0.114724 Mn\n0.885276 0.517663 0.266822 Mn\n0.829974 0.400726 0.174228 F\n0.599274 0.825771 0.170026 F\n0.376976 0.809465 -0.073859 F\n0.809465 -0.073859 0.376975 F\n0.825771 0.170026 0.599274 F\n0.403023 0.403024 0.403023 F\n0.596976 0.596976 0.596976 F\n0.400725 0.174229 0.829974 F\n0.190534 0.073859 0.623025 F\n0.623024 0.190535 0.073859 F\n0.073859 0.623024 0.190535 F\n0.170025 0.599274 0.825772 F\n-0.073860 0.376975 0.809465 F\n0.779213 0.779213 0.779213 F\n0.174228 0.829974 0.400726 F\n0.220786 0.220787 0.220787 F\n",
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{
"id": "jvasp-119613",
"created_at": "2022-09-04T14:38:52.149924Z",
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"structure_string": "Tm1 H9 C5 N2 O8\n1.0\n6.358996 0.099236 1.768384\n2.407522 5.886469 1.768384\n0.116592 0.079608 6.485290\nTm H C N O\n1 9 5 2 8\ndirect\n0.545945 0.454056 -0.000001 Tm\n0.749011 0.805266 0.599649 H\n0.194734 0.250989 0.400349 H\n0.044633 0.703382 0.472588 H\n0.296618 0.955367 0.527411 H\n0.997273 -0.017703 0.176385 H\n0.017703 0.002728 0.823614 H\n0.353849 0.012615 0.113089 H\n-0.012616 0.646152 0.886910 H\n0.634951 0.365050 0.499999 H\n0.478587 0.521413 0.499999 C\n0.006877 0.519386 0.041793 C\n0.480614 0.993123 0.958206 C\n0.019428 0.158821 0.703847 C\n0.841179 0.980572 0.296151 C\n0.878848 0.815714 0.469508 N\n0.184287 0.121152 0.530491 N\n0.397947 0.612370 0.669929 O\n0.387631 0.602053 0.330070 O\n0.531627 0.816702 0.879365 O\n0.183299 0.468373 0.120634 O\n0.645976 0.126713 0.264133 O\n0.873288 0.354025 0.735865 O\n0.857092 0.436106 0.129414 O\n0.563894 0.142909 0.870584 O\n",
"nsites": 25,
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],
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"density_atomic": 0.10440214485492412,
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"formula_full": "Tm1 H9 C5 N2 O8",
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{
"id": "jvasp-103977",
"created_at": "2022-09-04T14:37:06.135242Z",
"updated_at": "2022-09-04T14:37:06.135275Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.632300 -0.084253 0.319000\n-0.049314 4.134128 1.043154\n0.313904 0.962434 13.366276\nCd H C O\n1 12 8 4\ndirect\n0.050090 0.382931 0.182220 Cd\n0.259525 0.321149 0.539828 H\n0.519327 0.762403 0.908232 H\n0.958716 0.890899 0.922741 H\n0.406012 0.035603 0.731457 H\n0.885879 0.104968 0.702432 H\n0.340063 0.658658 0.656899 H\n0.740065 0.333406 0.504027 H\n0.381351 0.396809 0.845954 H\n0.862899 0.466923 0.821938 H\n0.283993 0.948599 0.466832 H\n0.753712 0.950477 0.426905 H\n0.817055 0.706639 0.618047 H\n0.511591 0.967104 0.028691 C\n0.674429 0.969883 0.919394 C\n0.639102 0.284302 0.828095 C\n0.631619 0.219755 0.722461 C\n0.515731 0.472533 0.528353 C\n0.496474 0.799464 0.441003 C\n0.396002 0.794775 0.334967 C\n0.577466 0.532141 0.632011 C\n0.581529 0.710729 0.106510 O\n0.178377 0.570936 0.328887 O\n0.514628 0.052898 0.254978 O\n0.287762 0.180768 0.038894 O\n",
"nsites": 25,
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{
"id": "jvasp-34183",
"created_at": "2022-09-04T14:37:08.433055Z",
"updated_at": "2022-09-04T14:37:08.433086Z",
"structure_string": "Ni5 P4 O16\n1.0\n5.002187 0.019938 -0.026811\n-1.439355 7.642215 0.023415\n-0.112190 -3.063225 7.438276\nNi P O\n5 4 16\ndirect\n0.894638 0.761935 0.234259 Ni\n0.347285 0.595200 0.322198 Ni\n0.652717 0.404799 0.677802 Ni\n0.000000 0.000000 -0.000000 Ni\n0.105364 0.238064 0.765741 Ni\n0.152544 0.209588 0.427156 P\n0.619931 0.297402 0.030959 P\n0.380070 0.702597 0.969041 P\n0.847457 0.790412 0.572844 P\n0.740901 0.624256 0.622565 O\n0.917557 0.974857 0.742047 O\n0.348074 0.501923 0.816903 O\n0.747472 0.169082 0.097671 O\n0.252529 0.830918 0.902329 O\n0.358733 0.179344 0.561802 O\n0.773051 0.327132 0.872923 O\n0.087851 0.758896 0.449593 O\n0.307002 0.220756 0.971042 O\n0.692999 0.779244 0.028958 O\n0.651928 0.498077 0.183097 O\n0.641268 0.820655 0.438198 O\n0.226950 0.672868 0.127077 O\n0.259101 0.375743 0.377435 O\n0.082445 0.025142 0.257953 O\n0.912150 0.241103 0.550407 O\n",
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"formula_full": "Ni5 P4 O16",
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},
{
"id": "jvasp-120499",
"created_at": "2022-09-04T14:38:53.089472Z",
"updated_at": "2022-09-04T14:38:53.089504Z",
"structure_string": "Sr4 Pr1 Mn5 O15\n1.0\n8.287450 -0.001035 2.220759\n6.513356 5.124257 2.220759\n-0.003705 -0.001283 6.641929\nSr Pr Mn O\n4 1 5 15\ndirect\n0.100108 0.100108 0.098792 Sr\n0.700197 0.700199 0.700386 Sr\n0.299802 0.299803 0.299615 Sr\n0.899891 0.899894 0.901208 Sr\n0.499999 0.500001 0.500000 Pr\n0.500000 0.500001 -0.000000 Mn\n0.299338 0.299339 0.801804 Mn\n0.899064 0.899066 0.400596 Mn\n0.100935 0.100936 0.599404 Mn\n0.700661 0.700663 0.198196 Mn\n0.599835 0.109622 0.599103 O\n0.000000 0.500000 -0.000000 O\n0.205536 0.697240 0.205850 O\n0.598272 0.598274 0.104980 O\n-0.000000 0.000000 0.500000 O\n0.798712 0.798714 0.305928 O\n0.697239 0.205537 0.205850 O\n0.401726 0.401728 0.895020 O\n0.500000 0.000000 0.000000 O\n0.890378 0.400165 0.400898 O\n0.794462 0.302762 0.794150 O\n0.109620 0.599837 0.599103 O\n0.302759 0.794465 0.794150 O\n0.201287 0.201288 0.694072 O\n0.400163 0.890380 0.400898 O\n",
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],
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"formula_full": "Sr4 Pr1 Mn5 O15",
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{
"id": "jvasp-101960",
"created_at": "2022-09-04T14:36:48.245584Z",
"updated_at": "2022-09-04T14:36:48.245611Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.772675 0.036518 -0.108410\n-1.897997 4.200704 -0.938773\n0.021858 -1.403808 13.343596\nCd H C O\n1 12 8 4\ndirect\n0.741662 0.877896 0.182007 Cd\n0.131325 0.861461 0.513509 H\n0.334619 0.493258 0.933391 H\n0.849115 0.423699 0.906105 H\n0.304986 0.177667 0.725819 H\n-0.161163 0.177608 0.717246 H\n0.006146 0.566377 0.642404 H\n0.715463 0.939187 0.532281 H\n0.146556 0.879775 0.855409 H\n0.654585 0.811117 0.833033 H\n0.687750 0.246709 0.433804 H\n0.283591 0.336174 0.452678 H\n0.537138 0.559737 0.646004 H\n0.967612 0.269615 0.031083 C\n0.035724 0.307853 0.924385 C\n-0.046181 -0.010985 0.836398 C\n-0.003280 0.032158 0.728596 C\n0.831570 0.755772 0.529862 C\n0.588824 0.441990 0.439789 C\n0.578723 0.486252 0.332695 C\n-0.163289 0.708686 0.637370 C\n0.072711 0.523804 0.113495 O\n0.426879 0.235282 0.249150 O\n0.725721 0.777709 0.331221 O\n0.803377 0.979877 0.033302 O\n",
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{
"id": "jvasp-50625",
"created_at": "2022-09-04T14:36:59.925776Z",
"updated_at": "2022-09-04T14:36:59.925788Z",
"structure_string": "Sr2 Hf7 O16\n1.0\n6.386835 0.000000 0.000000\n-3.193417 1.843720 8.907016\n3.193417 -5.531161 -0.000000\nSr Hf O\n2 7 16\ndirect\n0.333739 0.001216 0.333739 Sr\n0.666261 0.998784 0.666261 Sr\n0.000000 0.000000 0.000000 Hf\n0.252303 0.654025 0.514618 Hf\n0.112897 0.345975 0.747697 Hf\n0.485382 0.345975 0.112897 Hf\n0.514618 0.654025 0.887103 Hf\n0.887102 0.654025 0.252303 Hf\n0.747696 0.345975 0.485382 Hf\n0.850680 0.590109 0.590558 O\n0.851127 0.409891 0.149320 O\n0.962430 0.872137 0.230438 O\n0.679268 0.872137 0.962431 O\n0.409442 0.409891 0.851127 O\n0.429923 0.289771 0.429923 O\n0.570076 0.710229 0.570077 O\n0.148873 0.590109 0.850680 O\n0.320731 0.127863 0.037569 O\n0.037570 0.127863 0.769562 O\n0.769561 0.127863 0.320732 O\n0.149320 0.409891 0.409442 O\n0.230438 0.872137 0.679268 O\n0.236048 0.708145 0.236049 O\n0.590558 0.590109 0.148873 O\n0.763951 0.291855 0.763951 O\n",
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{
"id": "jvasp-101915",
"created_at": "2022-09-04T14:36:48.135075Z",
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"structure_string": "Zn1 H12 C8 O4\n1.0\n3.843271 0.171676 0.255119\n1.646673 4.414282 0.172452\n-0.411211 0.202999 12.132880\nZn H C O\n1 12 8 4\ndirect\n0.560341 0.947015 0.187997 Zn\n0.385813 0.660777 0.493966 H\n0.697477 0.696744 0.920672 H\n0.207482 0.821219 0.932570 H\n0.557602 0.692317 0.702785 H\n0.080463 0.769199 0.735164 H\n0.637121 0.189124 0.622337 H\n0.921398 0.714730 0.535443 H\n0.753564 0.215773 0.828819 H\n0.277308 0.290127 0.857794 H\n0.494217 0.138072 0.421993 H\n0.048265 0.173323 0.469995 H\n0.171813 0.246497 0.662070 H\n0.501638 0.460055 0.044956 C\n0.469594 0.610699 0.930871 C\n0.472453 0.404619 0.836698 C\n0.361701 0.579769 0.726118 C\n0.208784 0.537272 0.524024 C\n0.207535 0.310783 0.437996 C\n0.035936 0.442839 0.327569 C\n0.351662 0.370543 0.634399 C\n0.402186 0.629184 0.128402 O\n0.080925 0.260083 0.249293 O\n0.838164 0.732706 0.319561 O\n0.616926 0.165768 0.051615 O\n",
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{
"id": "jvasp-103769",
"created_at": "2022-09-04T14:37:03.924252Z",
"updated_at": "2022-09-04T14:37:03.924283Z",
"structure_string": "H8 C14 S2 O1\n1.0\n4.362204 0.142023 0.784559\n1.943760 5.680107 0.893188\n0.387863 -0.088840 11.011066\nH C S O\n8 14 2 1\ndirect\n0.679371 0.804566 0.061186 H\n0.091874 0.969523 0.773025 H\n0.727115 0.025690 0.630224 H\n0.290844 0.018322 0.970332 H\n0.413084 0.183276 0.440558 H\n0.654244 0.304218 0.253909 H\n0.566139 0.190251 0.062747 H\n0.764758 0.916080 0.255678 H\n0.939901 0.758204 0.211832 C\n0.895397 0.695068 0.102319 C\n0.206488 0.612432 0.268814 C\n0.111861 0.485125 0.048323 C\n0.433435 0.408021 0.214723 C\n0.383444 0.345583 0.106334 C\n0.692919 0.385672 0.646824 C\n0.054326 0.401616 0.941218 C\n0.848097 0.354279 0.753455 C\n0.482565 0.294678 0.489557 C\n0.647847 0.210811 0.593386 C\n0.036951 0.140465 0.808439 C\n0.150831 0.167967 0.913244 C\n0.406518 0.536148 0.462635 C\n0.533096 0.661974 0.565100 S\n0.816202 0.589835 0.834024 S\n0.238828 0.692577 0.375876 O\n",
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{
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"structure_string": "Zn1 H12 C8 O4\n1.0\n3.847093 0.126378 0.202827\n1.701621 4.384591 0.131060\n-0.367099 0.207818 12.147636\nZn H C O\n1 12 8 4\ndirect\n0.581274 0.903612 0.181545 Zn\n0.409210 0.615036 0.488582 H\n0.725327 0.646727 0.916541 H\n0.234992 0.777154 0.926135 H\n0.585165 0.644503 0.698049 H\n0.107638 0.725048 0.728827 H\n0.659967 0.143034 0.616118 H\n0.945370 0.671038 0.529240 H\n0.775802 0.168188 0.823355 H\n0.298934 0.246343 0.850521 H\n0.513396 0.092268 0.415941 H\n0.067074 0.130648 0.462684 H\n0.195137 0.202139 0.654869 H\n0.521450 0.414913 0.039076 C\n0.494485 0.564898 0.925301 C\n0.496124 0.358284 0.830660 C\n0.387400 0.534383 0.720251 C\n0.231591 0.492990 0.517893 C\n0.228013 0.265973 0.431507 C\n0.056338 0.399079 0.320951 C\n0.375515 0.324907 0.628030 C\n0.418345 0.584980 0.122580 O\n0.099544 0.216341 0.242176 O\n0.859432 0.690352 0.313454 O\n0.636312 0.119574 0.045211 O\n",
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{
"id": "jvasp-101958",
"created_at": "2022-09-04T14:36:45.735912Z",
"updated_at": "2022-09-04T14:36:45.735932Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.134760 -0.108902 -0.452823\n-1.248664 4.075932 -0.190188\n0.080638 -0.107716 12.147850\nCd H C O\n1 12 8 4\ndirect\n0.425061 0.081070 0.176952 Cd\n0.236024 0.822377 0.557795 H\n0.429005 0.705623 0.886438 H\n0.332610 0.324571 0.943287 H\n0.051962 0.813625 0.770462 H\n0.632433 0.721226 0.705031 H\n0.108850 0.314933 0.663392 H\n0.799042 0.720003 0.508131 H\n0.882618 0.270785 0.857491 H\n0.480434 0.165693 0.780120 H\n0.244852 0.279707 0.466929 H\n0.809345 0.168899 0.420993 H\n0.678578 0.200854 0.607894 H\n0.772111 0.689905 0.022257 C\n0.542057 0.520349 0.916986 C\n0.689842 0.377136 0.823047 C\n0.825777 0.607552 0.734443 C\n-0.000207 0.613203 0.535301 C\n0.040436 0.383493 0.440386 C\n0.132973 0.526827 0.332279 C\n0.905079 0.417892 0.635750 C\n0.070545 0.884528 0.016151 O\n0.328978 0.822808 0.334845 O\n0.023242 0.330746 0.241959 O\n0.645310 0.642349 0.114808 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.327015277268855,
"density_atomic": 0.12310375593667655,
"volume": 203.0807249525333,
"volume_molar": 4.891922845228001,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.42247255,
"spacegroup": 1
},
{
"id": "jvasp-101959",
"created_at": "2022-09-04T14:36:46.873891Z",
"updated_at": "2022-09-04T14:36:46.873913Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.336437 0.308969 0.432626\n0.592864 4.121603 0.313638\n0.265225 0.737714 11.715941\nCd H C O\n1 12 8 4\ndirect\n0.049822 0.319099 0.810239 Cd\n0.759082 0.158098 0.426405 H\n0.776842 0.045104 0.111298 H\n0.830566 0.699960 0.036519 H\n0.097886 0.137942 0.221375 H\n0.430670 0.048721 0.299435 H\n0.918636 0.635904 0.327288 H\n0.111349 0.042413 0.494905 H\n0.291375 0.599881 0.134412 H\n0.612195 0.507438 0.218803 H\n0.564942 0.670613 0.528610 H\n0.938536 0.505820 0.581226 H\n0.263976 0.526638 0.398477 H\n0.470673 0.082720 0.979061 C\n0.648767 0.886631 0.077533 C\n0.451384 0.712677 0.173499 C\n0.266554 0.932807 0.263254 C\n0.933681 0.943893 0.459542 C\n0.770389 0.735355 0.557691 C\n0.667423 0.922065 0.662353 C\n0.093658 0.740319 0.361836 C\n0.560206 0.328144 0.916133 O\n0.423805 0.151278 0.659860 O\n0.846208 0.852429 0.746528 O\n0.225448 0.988277 0.960048 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.2941230640698986,
"density_atomic": 0.12136369216252986,
"volume": 205.99241465495365,
"volume_molar": 4.962061266177671,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.4225993500000005,
"spacegroup": 1
}
]
}