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{
"id": "jvasp-112215",
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"structure_string": "Cd1 H20 C12 O4\n1.0\n3.784041 0.319975 0.219789\n1.719777 4.491322 0.240225\n0.485995 0.116446 17.607443\nCd H C O\n1 20 12 4\ndirect\n0.618679 0.013553 0.151592 Cd\n0.065778 0.778514 0.491713 H\n0.359768 0.305879 0.411267 H\n0.303660 0.212004 0.954601 H\n0.755232 0.181240 0.835170 H\n0.170265 0.248747 0.811438 H\n0.623408 0.222809 0.694046 H\n0.038187 0.290777 0.670205 H\n0.491127 0.264389 0.552810 H\n0.906112 0.332203 0.529070 H\n0.905543 0.126069 0.974531 H\n0.775154 0.372382 0.387817 H\n0.461614 0.655027 0.915464 H\n-0.122947 0.721348 0.891901 H\n0.329844 0.695360 0.774212 H\n0.744882 0.763049 0.750409 H\n0.197401 0.736650 0.633020 H\n0.612074 0.804806 0.609219 H\n0.933306 0.815259 0.348520 H\n0.331506 0.901114 0.328648 H\n0.480692 0.846279 0.468080 H\n0.907793 0.473429 0.042722 C\n-0.016461 0.321003 0.966522 C\n0.778434 0.537335 0.900453 C\n0.852847 0.366427 0.826240 C\n0.647191 0.577959 0.759380 C\n0.720830 0.408050 0.685045 C\n0.458251 0.489978 0.402756 C\n0.588718 0.449539 0.543861 C\n0.383266 0.660978 0.476973 C\n0.253458 0.706204 0.336648 C\n0.329455 0.553682 0.260457 C\n0.514783 0.619483 0.618200 C\n0.980471 0.302574 0.104099 O\n0.256914 0.724474 0.199069 O\n0.458203 0.261873 0.260684 O\n0.779068 0.765230 0.042507 O\n",
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{
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"created_at": "2022-09-04T14:38:46.248353Z",
"updated_at": "2022-09-04T14:38:46.248374Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.887620 0.058396 -0.364266\n-2.156957 5.543989 -1.900549\n0.177452 0.031094 6.216351\nSn H C F\n2 8 4 4\ndirect\n0.322813 0.526485 0.563939 Sn\n0.184552 0.995326 0.052736 Sn\n0.527788 0.700501 0.240342 H\n0.979558 0.821249 0.376293 H\n-0.020499 0.578560 0.135081 H\n0.527880 0.943213 0.481537 H\n0.532008 0.241388 0.703256 H\n-0.018890 0.042235 0.670942 H\n0.975344 0.280383 0.913350 H\n0.526297 0.479528 0.945695 H\n0.111326 0.756979 0.252207 C\n0.396039 0.764794 0.364432 C\n0.395377 0.339569 0.789186 C\n0.112007 0.182207 0.827455 C\n0.530178 0.891015 0.907281 F\n0.514136 0.299969 0.276326 F\n0.977163 0.630773 0.709367 F\n0.993253 0.221814 0.340322 F\n",
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{
"id": "jvasp-120590",
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"structure_string": "Li4 V4 Si4 O16\n1.0\n8.975454 -0.017782 -2.244015\n0.547678 5.231879 -1.621397\n0.023403 -0.092352 6.353952\nLi V Si O\n4 4 4 16\ndirect\n0.140800 0.179716 0.373687 Li\n0.217165 0.683761 0.430604 Li\n0.782834 0.316238 0.569396 Li\n0.859202 0.820280 0.626313 Li\n0.208896 0.703690 0.927379 V\n0.424938 0.203020 0.158963 V\n0.575060 0.796982 0.841034 V\n0.791103 0.296312 0.072624 V\n0.906874 0.839357 0.175082 Si\n0.537616 0.676158 0.296795 Si\n0.462383 0.323843 0.703205 Si\n0.093125 0.160642 0.824918 Si\n0.920783 0.252639 0.855361 O\n0.790463 0.885138 0.941371 O\n0.554607 0.871832 0.157887 O\n0.616782 0.373894 0.225075 O\n0.615215 0.792583 0.556135 O\n0.638396 0.398736 0.779167 O\n0.361603 0.601266 0.220833 O\n0.094423 0.855226 0.670352 O\n0.383217 0.626109 0.774923 O\n0.445391 0.128169 0.842113 O\n0.209537 0.114862 0.058630 O\n0.079218 0.747363 0.144640 O\n0.905576 0.144775 0.329648 O\n0.151502 0.358831 0.726368 O\n0.384783 0.207419 0.443864 O\n0.848498 0.641171 0.273634 O\n",
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{
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"updated_at": "2022-09-04T14:38:46.439503Z",
"structure_string": "K6 As6 O18\n1.0\n6.978394 -0.049816 -2.709211\n-1.859766 7.228184 0.478001\n0.000614 -0.151564 10.244130\nK As O\n6 6 18\ndirect\n0.088033 0.107626 0.834230 K\n0.911965 0.892373 0.165770 K\n0.241717 0.239122 0.501484 K\n0.758281 0.760877 0.498515 K\n0.676880 0.512069 0.820134 K\n0.323118 0.487931 0.179866 K\n0.820378 0.357670 0.195434 As\n0.179620 0.642330 0.804566 As\n0.722810 0.264018 0.474363 As\n0.461560 0.005866 0.193808 As\n0.538438 0.994134 0.806192 As\n0.277188 0.735981 0.525637 As\n0.886025 0.137691 0.539296 O\n0.002700 0.251391 0.238723 O\n-0.002701 0.748609 0.761276 O\n0.791291 0.431252 0.352770 O\n0.208707 0.568747 0.647230 O\n0.660963 0.385802 0.575326 O\n0.339035 0.614198 0.424673 O\n0.113973 0.862308 0.460704 O\n0.777193 0.045800 0.907059 O\n0.422868 0.800058 0.888052 O\n0.485027 0.125798 0.353510 O\n0.514971 0.874201 0.646490 O\n0.222805 0.954200 0.092940 O\n0.175304 0.460755 0.904892 O\n0.589130 0.845249 0.234691 O\n0.410868 0.154750 0.765309 O\n0.577130 0.199941 0.111948 O\n0.824694 0.539244 0.095108 O\n",
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{
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"created_at": "2022-09-04T14:38:46.526563Z",
"updated_at": "2022-09-04T14:38:46.526586Z",
"structure_string": "Li4 Ti3 V3 O12\n1.0\n4.940631 0.000521 1.131918\n1.489398 5.640553 1.248306\n-0.014172 -0.019128 7.796165\nLi Ti V O\n4 3 3 12\ndirect\n0.502149 0.165014 0.334444 Li\n0.497852 0.834985 0.665557 Li\n0.993558 0.334485 0.166004 Li\n0.006443 0.665513 0.833998 Li\n0.516392 0.329752 0.667265 Ti\n0.500000 -0.000000 0.000000 Ti\n0.483609 0.670246 0.332737 Ti\n0.000000 0.500000 0.500001 V\n0.994510 0.170795 0.829045 V\n0.005491 0.829204 0.170956 V\n0.264159 0.989218 0.239107 O\n0.257353 0.313003 0.906396 O\n0.746196 0.811852 0.408347 O\n0.760753 0.141353 0.078325 O\n0.253805 0.188147 0.591655 O\n0.757668 0.491834 0.739076 O\n0.735842 0.010781 0.760895 O\n0.733001 0.357316 0.420459 O\n0.266999 0.642683 0.579542 O\n0.742648 0.686996 0.093605 O\n0.242332 0.508165 0.260925 O\n0.239248 0.858646 0.921676 O\n",
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{
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"structure_string": "Cu1 N2\n1.0\n2.877542 -0.480780 -0.043598\n0.786889 -2.666268 0.195950\n-0.827726 1.834579 -4.881696\nCu N\n1 2\ndirect\n0.834632 0.058649 0.948213 Cu\n0.834958 0.670730 0.569733 N\n0.834335 0.446635 0.326669 N\n",
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{
"id": "jvasp-113159",
"created_at": "2022-09-04T14:38:46.615223Z",
"updated_at": "2022-09-04T14:38:46.615253Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n5.789994 -0.033915 2.256884\n-1.298524 6.987952 1.097152\n-0.015153 -0.185491 6.420327\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399158 0.109120 0.172741 Li\n0.600842 0.890879 0.827258 Li\n0.273827 0.311631 0.714173 Mn\n0.726173 0.688367 0.285827 Mn\n0.245384 0.674855 0.313488 P\n0.754616 0.325143 0.686511 P\n0.880445 0.138127 0.285105 P\n0.119556 0.861873 0.714895 P\n0.205306 0.685085 0.959113 H\n0.794694 0.314913 0.040887 H\n0.923094 0.258024 0.464828 O\n0.076905 0.741975 0.535171 O\n0.298147 0.762008 0.794634 O\n0.701855 0.237991 0.205365 O\n0.635504 0.483644 0.616066 O\n0.364496 0.516354 0.383935 O\n0.926637 0.385069 0.799036 O\n0.436206 0.843165 0.170654 O\n0.881989 0.833120 0.907550 O\n0.118009 0.166878 0.092451 O\n0.234689 0.062348 0.587318 O\n0.073362 0.614930 0.200964 O\n0.563796 0.156836 0.829345 O\n0.765312 0.937651 0.412681 O\n",
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{
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"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.607077 -0.085641 -1.271876\n-0.462237 5.614092 -1.357283\n-0.010217 -0.018738 6.385060\nLi Fe Ni O\n4 3 3 12\ndirect\n0.809393 0.850610 0.347869 Li\n0.190606 0.149389 0.652130 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.162000 0.663892 0.656965 Fe\n0.500000 0.000000 -0.000000 Fe\n0.838000 0.336108 0.343035 Fe\n0.663407 0.669133 0.666754 Ni\n0.000000 0.000000 0.000000 Ni\n0.336592 0.330866 0.333246 Ni\n0.602515 0.556067 0.349001 O\n0.261539 0.225441 0.009025 O\n0.933130 0.886324 0.677886 O\n0.413403 0.897705 0.688724 O\n0.919753 0.433534 0.657489 O\n0.253121 0.758099 0.973555 O\n0.066869 0.113676 0.322114 O\n0.738460 0.774558 0.990974 O\n0.586596 0.102294 0.311276 O\n0.746879 0.241900 0.026445 O\n0.397484 0.443933 0.650998 O\n0.080247 0.566466 0.342511 O\n",
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{
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"created_at": "2022-09-04T14:38:46.680337Z",
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"structure_string": "Sn2 H16 C8 F4\n1.0\n4.422193 0.011810 -0.034387\n-1.841858 7.114428 -0.316533\n0.037711 0.011421 8.824541\nSn H C F\n2 16 8 4\ndirect\n0.999492 0.896753 0.008952 Sn\n0.429489 0.580829 0.497564 Sn\n0.122445 0.849096 0.722152 H\n0.815568 0.964535 0.729734 H\n0.379420 0.142233 0.631860 H\n0.334590 0.626133 0.204551 H\n0.648526 0.519195 0.226802 H\n0.240154 0.294817 0.087121 H\n0.945886 0.327358 0.212086 H\n0.487291 0.176271 0.824262 H\n0.049693 0.335527 0.874742 H\n0.306538 0.628634 0.784335 H\n0.613457 0.513227 0.776826 H\n0.780519 0.958488 0.279715 H\n0.094440 0.851539 0.301979 H\n0.483176 0.150311 0.294404 H\n0.188927 0.182856 0.419377 H\n0.941729 0.301439 0.682351 H\n0.048515 0.968488 0.774654 C\n0.284870 0.153951 0.746453 C\n0.405733 0.510688 0.257276 C\n0.237311 0.156695 0.298334 C\n0.144185 0.323772 0.760141 C\n0.380508 0.509226 0.731889 C\n0.023305 0.966977 0.249237 C\n0.191750 0.320974 0.208161 C\n0.527215 0.860448 0.506825 F\n0.901728 0.617137 -0.000288 F\n0.501612 0.896159 0.010141 F\n0.927290 0.581204 0.496345 F\n",
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{
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"structure_string": "H22 C30\n1.0\n5.671972 -0.083043 -0.036443\n-0.736786 7.193366 -0.728764\n0.059091 -0.066827 11.747460\nH C\n22 30\ndirect\n0.713888 0.753312 0.402885 H\n0.325165 0.009341 0.775926 H\n0.674834 0.990660 0.224075 H\n0.343280 0.129678 0.981990 H\n0.656719 0.870322 0.018011 H\n0.980196 0.695162 0.933413 H\n0.679846 0.352523 0.945331 H\n0.320153 0.647477 0.054669 H\n0.659286 0.229740 0.739780 H\n0.340712 0.770260 0.260221 H\n0.371264 0.771105 0.490422 H\n0.019803 0.304838 0.066587 H\n0.066248 0.579399 0.589146 H\n0.933751 0.420602 0.410854 H\n0.146922 0.492956 0.783735 H\n0.853077 0.507045 0.216266 H\n0.541469 0.596968 0.876688 H\n0.458530 0.403033 0.123312 H\n0.849849 0.785092 0.777166 H\n0.150149 0.214909 0.222834 H\n0.286111 0.246688 0.597115 H\n0.628735 0.228896 0.509579 H\n0.588339 0.267944 0.425311 C\n0.411659 0.732057 0.574690 C\n0.008691 0.888719 0.255925 C\n0.991308 0.111282 0.744075 C\n0.191199 0.793142 0.207102 C\n0.808799 0.206859 0.792899 C\n0.804783 0.845207 0.071270 C\n0.821015 0.276744 0.908298 C\n0.986189 0.748919 0.023546 C\n0.013810 0.251082 0.976455 C\n0.195216 0.154793 0.928731 C\n0.238262 0.624568 0.630625 C\n0.178984 0.723257 0.091703 C\n0.761736 0.375433 0.369375 C\n0.988932 0.046049 0.619600 C\n0.717554 0.423146 0.259927 C\n0.503495 0.635794 0.792100 C\n0.496504 0.364207 0.207901 C\n0.677393 0.742852 0.736260 C\n0.322606 0.257148 0.263741 C\n0.634246 0.795042 0.626794 C\n0.365753 0.204958 0.373207 C\n0.163349 0.134819 0.553710 C\n0.836650 0.865182 0.446290 C\n0.815174 0.913670 0.186970 C\n0.011066 0.953952 0.380401 C\n0.819585 0.905841 0.565268 C\n0.180414 0.094160 0.434732 C\n0.282444 0.576854 0.740074 C\n0.184824 0.086330 0.813030 C\n",
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"elements": [
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],
"chemical_system": "C-H",
"density": 1.327859849899747,
"density_atomic": 0.10871261716666544,
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"volume_molar": 5.539504904722843,
"formula_full": "H22 C30",
"formula_reduced": "H11C15",
"formula_anonymous": "A11B15",
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"spacegroup": 2
},
{
"id": "jvasp-113172",
"created_at": "2022-09-04T14:38:46.754144Z",
"updated_at": "2022-09-04T14:38:46.754163Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.836435 0.042010 2.430111\n0.738866 6.259239 0.661606\n0.030158 0.076222 6.787829\nLi Fe P O\n2 2 4 14\ndirect\n0.705164 0.011892 0.825341 Li\n0.294836 0.988112 0.174659 Li\n0.097349 0.649995 0.774565 Fe\n0.902652 0.350010 0.225436 Fe\n0.347732 0.396898 0.347552 P\n0.652268 0.603106 0.652449 P\n0.213634 0.133475 0.767877 P\n0.786367 0.866530 0.232123 P\n0.950929 0.668793 0.120262 O\n0.400160 0.584030 0.794844 O\n0.599841 0.415974 0.205156 O\n0.778888 0.397703 0.539472 O\n0.635438 0.785834 0.470923 O\n0.049071 0.331213 0.879739 O\n0.383274 0.039347 0.867494 O\n0.364563 0.214171 0.529077 O\n0.935388 0.028981 0.252685 O\n0.779184 0.691755 0.769628 O\n0.616726 0.960659 0.132507 O\n0.221112 0.602302 0.460529 O\n0.220816 0.308250 0.230372 O\n0.064612 0.971024 0.747315 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1811211874568355,
"density_atomic": 0.08901675201553856,
"volume": 247.1444924901296,
"volume_molar": 6.765176917428743,
"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.7709019090909086,
"spacegroup": 2
}
]
}