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{
"id": "jvasp-4119",
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"updated_at": "2022-09-04T14:36:48.830504Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.581190 -2.738702 0.000000\n1.581190 2.738702 0.000000\n0.000000 0.000000 4.685848\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.431302 H\n0.333333 0.666667 0.568699 H\n0.666667 0.333333 0.223476 O\n0.333333 0.666667 0.776524 O\n",
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{
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"structure_string": "Li4 Co2 O4 F2\n1.0\n1.421887 -2.462779 -0.000000\n1.421887 2.462779 0.000000\n0.000000 0.000000 13.907934\nLi Co O F\n4 2 4 2\ndirect\n0.666668 0.333334 0.333782 Li\n0.333334 0.666668 0.666218 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666668 0.333334 0.833509 Co\n0.333334 0.666668 0.166490 Co\n0.666668 0.333334 0.093269 O\n0.333334 0.666668 0.906731 O\n0.000000 0.000000 0.239750 O\n0.000000 0.000000 0.760250 O\n0.666668 0.333334 0.583359 F\n0.333334 0.666668 0.416641 F\n",
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{
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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",
"nsites": 54,
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"elements": [
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],
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"density": 1.9982801999214794,
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"volume": 438.3292196989413,
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"formula_full": "Sr2 H32 O20",
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"spacegroup": 15
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{
"id": "jvasp-102436",
"created_at": "2022-09-04T14:38:45.365272Z",
"updated_at": "2022-09-04T14:38:45.365290Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n3.680911 0.120262 -3.463191\n-0.607049 3.632500 -3.463191\n-0.098506 -0.120262 5.053028\nLi Mn Co O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250000 0.500000 Co\n0.519949 0.019950 0.500000 O\n0.227164 0.227164 -0.000000 O\n0.980049 0.480050 0.500000 O\n0.772836 0.772836 -0.000001 O\n",
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"volume": 64.94839814844381,
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"formula_full": "Li2 Mn1 Co1 O4",
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"spacegroup": 119
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{
"id": "jvasp-40734",
"created_at": "2022-09-04T14:38:05.549617Z",
"updated_at": "2022-09-04T14:38:05.549642Z",
"structure_string": "Li2 V1 Fe1 O4\n1.0\n4.937306 -0.250811 0.000000\n1.935293 4.549124 -0.000000\n-3.436299 -2.149156 2.830700\nLi V Fe O\n2 1 1 4\ndirect\n0.250000 0.749999 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750001 0.250000 0.500000 Fe\n0.505946 0.005945 0.500000 O\n0.237675 0.237674 0.000000 O\n0.994056 0.494054 0.500000 O\n0.762326 0.762325 0.000000 O\n",
"nsites": 8,
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"elements": [
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"volume": 64.95270434595942,
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"formula_full": "Li2 V1 Fe1 O4",
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"spacegroup": 119
},
{
"id": "jvasp-120284",
"created_at": "2022-09-04T14:38:53.433707Z",
"updated_at": "2022-09-04T14:38:53.433741Z",
"structure_string": "Li2 F2\n1.0\n2.795511 0.432801 -0.280907\n-1.039136 -2.646135 -0.028144\n0.778346 1.271546 -4.692655\nLi F\n2 2\ndirect\n0.080770 0.056789 0.171260 Li\n0.580805 0.556780 0.671273 Li\n0.330813 0.806846 0.421296 F\n0.830799 0.306825 0.921286 F\n",
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},
{
"id": "jvasp-103800",
"created_at": "2022-09-04T14:36:44.683094Z",
"updated_at": "2022-09-04T14:36:44.683116Z",
"structure_string": "H8 C6 O4\n1.0\n4.906153 0.000064 -0.000022\n-0.000035 4.617355 -1.409543\n0.000067 0.029901 6.444494\nH C O\n8 6 4\ndirect\n0.802473 0.009250 0.866723 H\n0.810916 0.105934 0.154464 H\n0.258355 0.412591 0.457234 H\n0.406647 0.530345 0.719158 H\n0.906650 0.469657 0.780731 H\n0.758352 0.587409 0.042655 H\n0.310923 0.894066 0.345422 H\n0.302468 0.990747 0.633162 H\n0.610586 0.683705 0.486014 C\n0.440746 0.946883 0.492225 C\n0.954530 0.552769 0.955847 C\n0.940744 0.053115 0.007663 C\n0.110586 0.316292 0.013877 C\n0.454533 0.447230 0.544043 C\n0.112366 0.811209 0.999119 O\n0.854802 0.667393 0.442828 O\n0.612370 0.188788 0.500773 O\n0.354799 0.332599 0.057060 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",
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{
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"created_at": "2022-09-04T14:36:45.765588Z",
"updated_at": "2022-09-04T14:36:45.765609Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.931350 -0.018885 -0.008412\n-1.072519 4.152205 -0.493188\n0.194821 -0.041143 15.450874\nCd H C O\n1 16 10 4\ndirect\n0.073414 0.167784 0.153281 Cd\n0.257664 0.636482 0.528506 H\n0.158519 0.299796 0.957568 H\n0.621933 0.386999 0.949476 H\n0.152004 0.216138 0.783210 H\n0.614537 0.321891 0.789028 H\n0.202321 0.157385 0.611132 H\n0.661193 0.261719 0.627957 H\n0.309869 0.118726 0.441788 H\n0.765893 0.223398 0.465451 H\n0.146786 0.749837 0.869267 H\n0.610434 0.864275 0.869794 H\n0.166045 0.679123 0.697240 H\n0.627239 0.799814 0.708369 H\n0.383700 0.609801 0.362825 H\n0.831490 0.727259 0.391285 H\n0.714295 0.749015 0.548870 H\n0.449216 0.735634 0.033700 C\n0.395966 0.494595 0.952141 C\n0.381979 0.654737 0.869077 C\n0.384871 0.423634 0.786036 C\n0.400625 0.586052 0.702835 C\n0.541236 0.324710 0.455439 C\n0.485439 0.537835 0.538152 C\n0.607032 0.514224 0.376909 C\n0.707989 0.338010 0.294215 C\n0.435501 0.364805 0.619903 C\n0.234722 0.684618 0.097356 O\n0.619698 0.404772 0.219250 O\n0.907253 0.150269 0.298043 O\n0.703421 0.985768 0.035059 O\n",
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"formula_full": "Cd1 H16 C10 O4",
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{
"id": "jvasp-120713",
"created_at": "2022-09-04T14:38:48.408618Z",
"updated_at": "2022-09-04T14:38:48.408647Z",
"structure_string": "Li4 Fe2 Co2 O8\n1.0\n4.949851 -0.060728 2.823029\n-1.631490 4.673644 2.823029\n0.046289 0.064347 5.722162\nLi Fe Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.499999 0.000001 Li\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.777819 0.756053 0.983118 O\n0.761180 0.238704 0.483490 O\n0.238704 0.761180 -0.016510 O\n0.756053 0.777818 0.483118 O\n0.243947 0.222181 0.516882 O\n0.761295 0.238819 0.016511 O\n0.238820 0.761295 0.516511 O\n0.222181 0.243946 0.016883 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.12308216378947058,
"volume": 129.99446473306773,
"volume_molar": 4.892781029021187,
"formula_full": "Li4 Fe2 Co2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-101918",
"created_at": "2022-09-04T14:36:50.894756Z",
"updated_at": "2022-09-04T14:36:50.894786Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.850495 0.147910 0.234598\n1.687996 4.405840 0.169490\n-0.377196 0.197194 12.133855\nZn H C O\n1 12 8 4\ndirect\n0.079574 0.944858 0.172981 Zn\n0.357313 0.601256 0.503575 H\n0.585206 0.718276 0.890914 H\n0.140601 0.752760 0.939128 H\n0.461160 0.644907 0.699064 H\n-0.003481 0.702173 0.738678 H\n0.553392 0.122038 0.626101 H\n0.880986 0.676363 0.531755 H\n0.713782 0.176676 0.825651 H\n0.250126 0.230544 0.867127 H\n0.427655 0.070447 0.428657 H\n0.937519 0.196803 0.439361 H\n0.076170 0.200085 0.657893 H\n0.601047 0.448448 0.033385 C\n0.427456 0.580460 0.923020 C\n0.426264 0.354023 0.837051 C\n0.282149 0.520839 0.726671 C\n0.162168 0.487229 0.524218 C\n0.165986 0.281610 0.429841 C\n0.136414 0.432010 0.315785 C\n0.272259 0.311912 0.634878 C\n0.557358 0.631109 0.111551 O\n0.236411 0.262839 0.232422 O\n0.022592 0.726050 0.309139 O\n0.799165 0.158616 0.041469 O\n",
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"formula_full": "Zn1 H12 C8 O4",
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{
"id": "jvasp-8599",
"created_at": "2022-09-04T14:37:04.627772Z",
"updated_at": "2022-09-04T14:37:04.627797Z",
"structure_string": "Ga2 H2 O4\n1.0\n2.995712 0.000000 0.000000\n0.000000 4.371407 0.000000\n0.000000 0.000000 4.964285\nGa H O\n2 2 4\ndirect\n0.500000 0.224421 0.501740 Ga\n0.000000 0.775580 0.001740 Ga\n0.500000 0.304527 0.017917 H\n0.000000 0.695474 0.517917 H\n0.000000 0.504790 0.642132 O\n0.500000 0.495211 0.142131 O\n0.000000 0.990300 0.351513 O\n0.500000 0.009700 0.851513 O\n",
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"formula_full": "Ga2 H2 O4",
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"spacegroup": 31
}
]
}