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{
"id": "jvasp-112054",
"created_at": "2022-09-04T14:38:43.462595Z",
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"structure_string": "H12 C12 N4 O2\n1.0\n5.709900 0.020311 1.430473\n1.520158 5.105309 1.212003\n0.646281 0.329568 9.614130\nH C N O\n12 12 4 2\ndirect\n0.467865 0.301625 0.137968 H\n0.115927 0.599653 0.747906 H\n0.115927 0.099653 0.247907 H\n0.709719 0.385169 0.275496 H\n0.369778 0.168170 0.391421 H\n0.369777 0.668170 0.891421 H\n0.709718 0.885170 0.775496 H\n0.015374 0.638924 0.071771 H\n0.866970 0.769547 0.462277 H\n0.866968 0.269549 0.962276 H\n0.467865 0.801624 0.637968 H\n0.015375 0.138922 0.571771 H\n0.216954 0.373054 0.575096 C\n0.246349 0.552167 0.644609 C\n0.246349 0.052167 0.144609 C\n0.442636 0.666302 0.582748 C\n0.442636 0.166303 0.082747 C\n0.216952 0.873054 0.075096 C\n0.387823 0.811382 0.944074 C\n0.608868 0.110847 0.947765 C\n0.387824 0.311380 0.444074 C\n0.579959 0.432937 0.378580 C\n0.579959 0.932939 0.878579 C\n0.608868 0.610845 0.447766 C\n0.793571 0.247756 0.884223 N\n0.793574 0.747755 0.384222 N\n0.004131 0.774714 0.130823 N\n0.004131 0.274713 0.630823 N\n0.000241 0.115660 0.782401 O\n0.000241 0.615660 0.282401 O\n",
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"formula_full": "H12 C12 N4 O2",
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{
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"structure_string": "Li6 Mn6 O6 F10\n1.0\n5.125403 0.001523 2.710348\n-1.927182 9.762333 -2.550601\n0.073931 -0.000626 6.059675\nLi Mn O F\n6 6 6 10\ndirect\n0.183644 0.568078 0.199397 Li\n0.676767 0.065978 0.713250 Li\n0.883531 0.613783 0.843712 Li\n0.379674 0.110865 0.351545 Li\n-0.001223 0.014926 0.018763 Li\n0.503686 0.517810 0.511802 Li\n0.937107 0.311824 0.438007 Mn\n0.921320 0.307421 0.944226 Mn\n0.422157 0.807593 0.443976 Mn\n0.437763 0.812324 0.937055 Mn\n0.441972 0.307481 0.944237 Mn\n0.942288 0.808081 0.442234 Mn\n0.078836 0.695984 0.532235 O\n0.577441 0.196684 0.041542 O\n0.310377 0.903881 0.279971 O\n0.567880 0.720978 0.590635 O\n0.071190 0.216804 0.075013 O\n0.804722 0.408499 0.798664 O\n0.315840 0.450591 0.307970 F\n0.301553 0.429493 0.826731 F\n0.799895 0.931269 0.335396 F\n0.557019 0.685543 0.041491 F\n0.052126 0.174305 0.562569 F\n0.088212 0.685737 0.038099 F\n0.560454 0.174183 0.561941 F\n0.826866 0.450109 0.306888 F\n0.320163 0.939891 0.829920 F\n0.788737 0.939869 0.832727 F\n",
"nsites": 28,
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"volume_molar": 6.479342926204489,
"formula_full": "Li6 Mn6 O6 F10",
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{
"id": "jvasp-26874",
"created_at": "2022-09-04T14:38:31.528512Z",
"updated_at": "2022-09-04T14:38:31.528538Z",
"structure_string": "Dy6 Cu2 Ge2 Se14\n1.0\n5.136107 -8.895998 -0.000000\n5.136107 8.895998 -0.000000\n0.000000 0.000000 6.123607\nDy Cu Ge Se\n6 2 2 14\ndirect\n0.217736 0.357016 0.417203 Dy\n0.860720 0.217736 0.917203 Dy\n0.357016 0.139280 0.917203 Dy\n0.642984 0.860720 0.417203 Dy\n0.139280 0.782264 0.417203 Dy\n0.782264 0.642984 0.917203 Dy\n0.000000 0.000000 0.479871 Cu\n0.000000 0.000000 0.979872 Cu\n0.666667 0.333333 0.335141 Ge\n0.333333 0.666667 0.835141 Ge\n0.481092 0.571633 0.668480 Se\n0.909460 0.481093 0.168480 Se\n0.571633 0.090540 0.168480 Se\n0.428368 0.909460 0.668480 Se\n0.090540 0.518908 0.668480 Se\n0.518908 0.428368 0.168480 Se\n0.158053 0.264524 0.959213 Se\n0.841948 0.735476 0.459213 Se\n0.893529 0.158053 0.459213 Se\n0.106472 0.841947 0.959213 Se\n0.333333 0.666667 0.221621 Se\n0.264524 0.106471 0.459213 Se\n0.735476 0.893529 0.959213 Se\n0.666667 0.333333 0.721621 Se\n",
"nsites": 24,
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"formula_full": "Dy6 Cu2 Ge2 Se14",
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{
"id": "jvasp-54507",
"created_at": "2022-09-04T14:38:34.577636Z",
"updated_at": "2022-09-04T14:38:34.577665Z",
"structure_string": "Rb2 Pb2 I2 O12\n1.0\n2.772394 -4.801929 -0.000000\n2.772394 4.801929 0.000000\n0.000000 -0.000000 12.262958\nRb Pb I O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.666666 0.333332 0.250000 Pb\n0.333332 0.666666 0.750000 Pb\n0.333332 0.666666 0.250000 I\n0.666666 0.333332 0.750000 I\n0.039187 0.638911 0.157968 O\n0.638910 0.599723 0.657968 O\n0.599722 0.960811 0.157968 O\n0.039187 0.400276 0.342032 O\n0.960812 0.361088 0.657968 O\n0.400276 0.361088 0.842032 O\n0.638911 0.039187 0.842032 O\n0.361088 0.400276 0.157968 O\n0.960811 0.599722 0.842032 O\n0.400276 0.039187 0.657968 O\n0.599723 0.638910 0.342032 O\n0.361088 0.960812 0.342032 O\n",
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},
{
"id": "jvasp-116880",
"created_at": "2022-09-04T14:38:34.582193Z",
"updated_at": "2022-09-04T14:38:34.582222Z",
"structure_string": "Li14 Mn2 O6 F6\n1.0\n5.244136 -0.050750 1.243316\n-3.518997 5.417175 0.627611\n-0.079235 -0.053192 10.133871\nLi Mn O F\n14 2 6 6\ndirect\n0.095737 0.099271 0.222921 Li\n0.963207 0.906089 0.730096 Li\n0.882478 0.390250 0.276351 Li\n0.517172 0.008722 0.617689 Li\n0.477796 0.500564 0.891019 Li\n0.758698 0.805124 0.534134 Li\n0.727536 0.248573 0.055494 Li\n0.697109 0.115526 0.815526 Li\n0.202375 0.684252 0.957068 Li\n0.273294 0.230907 0.444695 Li\n0.542326 0.541290 0.123477 Li\n0.447720 0.945858 0.394230 Li\n0.093079 0.612315 0.749414 Li\n0.297232 0.383402 0.671478 Li\n0.102422 0.064630 0.950176 Mn\n0.985641 0.448793 0.516183 Mn\n0.934119 0.129765 0.624061 O\n0.622394 0.269312 0.465297 O\n0.061492 0.354115 0.874738 O\n0.392060 0.254303 0.042925 O\n0.255026 0.924680 0.809271 O\n0.347506 0.690918 0.559987 O\n0.726676 0.585761 0.707896 F\n0.094561 0.932960 0.380745 F\n0.245920 0.421365 0.295119 F\n0.909756 0.582569 0.121454 F\n0.608119 0.790264 0.953443 F\n0.738581 0.078438 0.215112 F\n",
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"formula_full": "Li14 Mn2 O6 F6",
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{
"id": "jvasp-111896",
"created_at": "2022-09-04T14:38:42.438489Z",
"updated_at": "2022-09-04T14:38:42.438518Z",
"structure_string": "Li4 Ti2 Co6 O16\n1.0\n5.689063 0.020696 -0.059405\n2.827041 4.937322 0.014481\n0.096196 -0.082020 9.204857\nLi Ti Co O\n4 2 6 16\ndirect\n0.666671 0.666676 0.893120 Li\n0.333312 0.333342 0.393124 Li\n0.000035 0.000007 0.998012 Li\n0.999904 0.000053 0.498006 Li\n0.666608 0.666699 0.495454 Ti\n0.333356 0.333340 0.995452 Ti\n0.830128 0.830111 0.215014 Co\n0.660208 0.169896 0.715022 Co\n0.830125 0.339779 0.215018 Co\n0.169858 0.660243 0.715014 Co\n0.339776 0.830118 0.215015 Co\n0.169853 0.169903 0.715015 Co\n0.835446 0.329054 0.599903 O\n0.481604 0.036765 0.835267 O\n0.963235 0.518391 0.335275 O\n0.036750 0.481622 0.835266 O\n0.518385 0.963247 0.335264 O\n0.671003 0.164503 0.099890 O\n-0.000011 0.000001 0.807326 O\n0.164526 0.670977 0.099896 O\n0.333309 0.333348 0.609473 O\n0.666671 0.666669 0.109476 O\n0.481614 0.481634 0.835264 O\n0.518381 0.518371 0.335264 O\n0.164523 0.164531 0.099906 O\n0.328963 0.835522 0.599883 O\n0.000013 0.000001 0.307325 O\n0.835448 0.835503 0.599904 O\n",
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"formula_full": "Li4 Ti2 Co6 O16",
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{
"id": "jvasp-112196",
"created_at": "2022-09-04T14:38:45.813416Z",
"updated_at": "2022-09-04T14:38:45.813427Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
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{
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"created_at": "2022-09-04T14:38:43.130071Z",
"updated_at": "2022-09-04T14:38:43.130098Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.848644 -0.000000 0.000000\n0.000000 4.918736 0.071595\n-0.000000 -0.356164 14.187849\nLi Mn Co O\n7 2 3 12\ndirect\n0.499999 0.838124 0.347721 Li\n0.499999 0.161877 0.652279 Li\n0.499999 0.500000 -0.000000 Li\n-0.000000 0.349457 0.355494 Li\n-0.000000 0.650545 0.644506 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.500001 0.500000 Li\n-0.000000 0.670313 0.167616 Mn\n-0.000000 0.329688 0.832384 Mn\n0.499999 0.169938 0.166116 Co\n0.499999 0.830063 0.833884 Co\n0.000000 0.000000 0.500000 Co\n-0.000000 0.996178 0.763985 O\n0.499999 0.503804 0.238549 O\n0.499999 0.845307 0.574238 O\n0.499999 0.166743 0.909057 O\n0.000000 0.003824 0.236015 O\n-0.000000 0.305573 0.578716 O\n-0.000000 0.661348 0.908182 O\n0.499999 0.154694 0.425762 O\n0.499999 0.496198 0.761451 O\n0.499999 0.833259 0.090942 O\n-0.000000 0.694428 0.421284 O\n-0.000000 0.338654 0.091818 O\n",
"nsites": 24,
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],
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-112772",
"created_at": "2022-09-04T14:38:43.184340Z",
"updated_at": "2022-09-04T14:38:43.184364Z",
"structure_string": "Sr4 Co2 Cl2 O6\n1.0\n3.838179 -0.000000 0.000000\n0.000000 3.838179 0.000000\n-0.000000 -0.000000 14.616739\nSr Co Cl O\n4 2 2 6\ndirect\n-0.000000 0.500000 0.093754 Sr\n0.500000 0.000000 0.906246 Sr\n-0.000000 0.500000 0.341472 Sr\n0.500000 0.000000 0.658528 Sr\n0.500000 0.000000 0.209476 Co\n-0.000000 0.500000 0.790525 Co\n0.500000 0.000000 0.424992 Cl\n-0.000000 0.500000 0.575008 Cl\n-0.000000 0.500000 0.925272 O\n0.500000 0.000000 0.074728 O\n0.500000 0.500000 0.772652 O\n0.500000 0.500000 0.227348 O\n0.000000 0.000000 0.227348 O\n0.000000 0.000000 0.772652 O\n",
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{
"id": "jvasp-112179",
"created_at": "2022-09-04T14:38:45.813101Z",
"updated_at": "2022-09-04T14:38:45.813133Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
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{
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"chemical_system": "C-H-O-S",
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{
"id": "jvasp-113056",
"created_at": "2022-09-04T14:38:46.409790Z",
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}