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{
"id": "jvasp-106780",
"created_at": "2022-09-04T14:38:44.804755Z",
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"structure_string": "Mg1 Fe1 C2 O6\n1.0\n4.284175 0.009836 -1.906831\n-1.721798 3.917362 1.916804\n-0.035573 0.008109 5.685068\nMg Fe C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.499999 0.500001 Fe\n0.250924 0.749073 0.752806 C\n0.749078 0.250928 0.247193 C\n0.245211 0.022969 0.752823 O\n0.530509 0.754784 0.752824 O\n0.977084 0.469459 0.752829 O\n0.469492 0.245218 0.247175 O\n0.022918 0.530542 0.247171 O\n0.754789 0.977031 0.247177 O\n",
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{
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"structure_string": "Sn1 H24 C13 O6\n1.0\n5.032208 0.042799 -0.395730\n-2.876671 7.515382 -3.052561\n-0.141134 -0.078296 9.601137\nSn H C O\n1 24 13 6\ndirect\n0.005842 0.586833 0.161055 Sn\n0.863424 0.364105 0.554710 H\n0.019525 0.769302 0.011864 H\n0.852177 0.346736 0.731886 H\n0.515845 0.011277 0.565353 H\n0.887482 0.075338 0.580164 H\n0.812817 0.112639 0.327997 H\n0.437091 0.015492 0.310295 H\n0.982658 0.795365 0.555456 H\n0.918553 0.006967 0.793903 H\n0.562112 0.539345 0.474647 H\n0.478747 0.719257 0.594545 H\n0.120284 0.543976 0.397203 H\n0.329377 0.259526 0.678725 H\n0.041811 0.663277 0.650629 H\n0.433741 0.897114 0.784937 H\n0.410082 0.101788 0.800558 H\n0.932382 0.867305 0.886806 H\n0.144311 0.139396 0.123943 H\n0.497750 0.275845 0.232975 H\n0.712136 0.142107 0.030439 H\n0.320427 0.271088 0.498169 H\n0.455363 0.965518 0.052193 H\n0.650741 0.584632 0.803055 H\n0.298920 0.541420 0.722172 H\n0.343197 0.996986 0.843959 C\n0.498236 0.527861 0.692546 C\n0.361397 0.206605 0.116718 C\n0.015400 0.909527 0.798779 C\n0.482892 0.074593 0.014402 C\n0.452501 0.328486 0.615463 C\n0.695400 0.093850 0.536038 C\n0.919828 0.748342 0.644547 C\n0.648241 0.023238 0.359621 C\n0.731395 0.291566 0.612733 C\n0.665235 0.839969 0.298594 C\n0.353561 0.347905 0.060554 C\n0.602047 0.632988 0.594630 C\n0.906483 0.827950 0.274290 O\n0.114479 0.684821 0.008326 O\n0.943245 0.488631 0.318994 O\n0.576768 0.447151 0.038252 O\n0.112669 0.363085 0.029986 O\n0.453386 0.704595 0.283535 O\n",
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"formula_full": "Sn1 H24 C13 O6",
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{
"id": "jvasp-111736",
"created_at": "2022-09-04T14:38:41.886252Z",
"updated_at": "2022-09-04T14:38:41.886283Z",
"structure_string": "Na1 Yb1 Pd6 O8\n1.0\n5.740065 0.000000 -0.000000\n0.000000 5.740065 0.000000\n-0.000000 0.000000 5.740065\nYb Na Pd O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Na\n0.250771 0.000000 0.500000 Pd\n0.749228 0.000000 0.500000 Pd\n0.500000 0.250771 0.000000 Pd\n0.500000 0.749228 0.000000 Pd\n0.000000 0.500000 0.250771 Pd\n0.000000 0.500000 0.749228 Pd\n0.243914 0.243914 0.243914 O\n0.756085 0.756085 0.756085 O\n0.756085 0.756085 0.243914 O\n0.756085 0.243914 0.756085 O\n0.243914 0.243914 0.756085 O\n0.243914 0.756085 0.243914 O\n0.243914 0.756085 0.756085 O\n0.756085 0.243914 0.243914 O\n",
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"volume": 189.12564885475481,
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"formula_full": "Na1 Yb1 Pd6 O8",
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{
"id": "jvasp-117126",
"created_at": "2022-09-04T14:38:50.780919Z",
"updated_at": "2022-09-04T14:38:50.780953Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.721282 -0.033527 3.954861\n8.269782 2.769945 3.954861\n0.087032 0.014017 9.478349\nLi Mn Co O\n8 2 4 14\ndirect\n0.500001 0.499999 -0.000000 Li\n0.210717 0.210716 0.150777 Li\n0.934005 0.934001 0.292505 Li\n0.627871 0.627869 0.439131 Li\n0.372130 0.372129 0.560869 Li\n0.065996 0.065997 0.707495 Li\n0.789284 0.789282 0.849223 Li\n-0.000001 0.000001 0.500000 Li\n0.143711 0.143713 0.929042 Mn\n0.856290 0.856285 0.070958 Mn\n0.714396 0.714394 0.641789 Co\n0.429826 0.429826 0.780742 Co\n0.570175 0.570173 0.219258 Co\n0.285605 0.285605 0.358211 Co\n0.955951 0.955948 0.897335 O\n0.613911 0.613910 0.825782 O\n0.324948 0.324949 0.970937 O\n0.044050 0.044050 0.102665 O\n0.756950 0.756947 0.251980 O\n0.470410 0.470408 0.377861 O\n0.187855 0.187855 0.537398 O\n0.896363 0.896360 0.691887 O\n0.386089 0.386088 0.174218 O\n0.103638 0.103638 0.308113 O\n0.812146 0.812143 0.462602 O\n0.529591 0.529590 0.622139 O\n0.243051 0.243052 0.748020 O\n0.675053 0.675049 0.029063 O\n",
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],
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"volume": 230.6109393008538,
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"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-116500",
"created_at": "2022-09-04T14:38:41.892349Z",
"updated_at": "2022-09-04T14:38:41.892376Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n4.528735 -0.007413 2.184483\n3.647866 2.683759 2.184483\n0.057758 0.018905 8.792746\nLi Mn Co O\n3 2 1 6\ndirect\n0.331849 0.331852 0.848544 Li\n-0.000001 0.000001 0.500000 Li\n0.668149 0.668151 0.151456 Li\n0.672535 0.672539 0.680818 Mn\n0.327462 0.327464 0.319182 Mn\n0.000000 0.000000 0.000000 Co\n0.347437 0.347438 0.066851 O\n0.016671 0.016673 0.765957 O\n0.674009 0.674012 0.403980 O\n0.325989 0.325991 0.596020 O\n0.983326 0.983330 0.234043 O\n0.652561 0.652565 0.933148 O\n",
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"formula_full": "Li3 Mn2 Co1 O6",
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{
"id": "jvasp-112151",
"created_at": "2022-09-04T14:38:45.614125Z",
"updated_at": "2022-09-04T14:38:45.614146Z",
"structure_string": "Zr1 H8 C6 O4\n1.0\n3.767007 0.061002 0.175351\n1.156448 4.439529 0.908850\n0.161270 0.004204 9.427699\nZr H C O\n1 8 6 4\ndirect\n0.033729 0.842658 0.303946 Zr\n0.790189 0.205352 0.922241 H\n0.326082 0.308947 0.875946 H\n0.818955 0.736437 0.858392 H\n0.336805 0.869238 0.858361 H\n0.066994 0.333493 0.671624 H\n0.665400 0.227555 0.649135 H\n0.272421 0.726929 0.634086 H\n0.636898 0.893336 0.606104 H\n0.535532 0.387695 0.922426 C\n0.566417 0.687866 0.829532 C\n0.557231 0.694423 0.666165 C\n0.877637 0.448948 0.454185 C\n0.799168 0.412144 0.616706 C\n0.412848 0.389299 0.078103 C\n0.191016 0.626259 0.111149 O\n0.962148 0.167515 0.413250 O\n0.585787 0.655264 0.366528 O\n0.516141 0.139220 0.168993 O\n",
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{
"id": "jvasp-116883",
"created_at": "2022-09-04T14:38:44.826700Z",
"updated_at": "2022-09-04T14:38:44.826725Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.782074 -0.063117 0.247162\n1.020904 6.160308 1.474202\n-0.204495 -0.133242 9.336016\nLi V Si O\n4 4 4 16\ndirect\n0.592886 0.877744 0.751827 Li\n0.440557 0.661782 0.331174 Li\n0.559441 0.338218 0.668826 Li\n0.407112 0.122257 0.248173 Li\n0.986041 0.927642 0.294353 V\n0.813195 0.635550 0.076577 V\n0.186803 0.364450 0.923423 V\n0.013957 0.072358 0.705648 V\n0.847392 0.290712 0.382148 Si\n0.714897 0.167227 0.992662 Si\n0.285101 0.832773 0.007338 Si\n0.152606 0.709288 0.617852 Si\n0.103541 0.182452 0.326833 O\n0.186127 0.059982 0.890183 O\n0.885158 0.347391 0.009774 O\n0.839516 0.302110 0.555883 O\n0.710739 0.138291 0.824207 O\n0.247399 0.464215 0.716575 O\n0.752598 0.535785 0.283425 O\n0.304363 0.892258 0.650090 O\n0.160482 0.697890 0.444117 O\n0.114840 0.652609 0.990226 O\n0.813871 0.940018 0.109817 O\n0.896457 0.817548 0.673167 O\n0.695635 0.107743 0.349910 O\n0.544505 0.733624 0.955785 O\n0.289259 0.861709 0.175793 O\n0.455493 0.266377 0.044216 O\n",
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{
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"updated_at": "2022-09-04T14:38:45.744324Z",
"structure_string": "Yb4 Be4 Si2 O14\n1.0\n7.360056 0.000000 0.000000\n0.000000 7.360056 0.000000\n0.000000 0.000000 4.645735\nYb Be Si O\n4 4 2 14\ndirect\n0.164840 0.335160 0.490244 Yb\n0.835160 0.664841 0.490244 Yb\n0.664841 0.164840 0.509757 Yb\n0.335160 0.835160 0.509757 Yb\n0.645434 0.854567 0.940799 Be\n0.354567 0.145434 0.940799 Be\n0.145434 0.645434 0.059202 Be\n0.854567 0.354567 0.059202 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 -0.000000 Si\n0.581512 0.663137 0.795383 O\n0.836864 0.918489 0.795383 O\n0.418489 0.336864 0.795383 O\n0.163137 0.081512 0.795383 O\n0.918489 0.163137 0.204618 O\n0.081512 0.836864 0.204618 O\n0.500000 0.000000 0.855244 O\n0.122324 0.622325 0.714940 O\n0.377676 0.122324 0.285061 O\n0.622325 0.877676 0.285061 O\n0.336864 0.581512 0.204618 O\n-0.000000 0.500000 0.144757 O\n0.877676 0.377676 0.714940 O\n0.663137 0.418489 0.204618 O\n",
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{
"id": "jvasp-112970",
"created_at": "2022-09-04T14:38:46.030627Z",
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"structure_string": "Ba4 Ge4 Pb4 O16\n1.0\n6.265355 -0.000000 0.000000\n0.000000 7.647312 0.000000\n-0.000000 -0.000000 10.313548\nBa Ge Pb O\n4 4 4 16\ndirect\n0.475465 0.750153 0.788909 Ba\n0.975465 0.749847 0.211091 Ba\n0.024535 0.249847 0.288909 Ba\n0.524536 0.250153 0.711091 Ba\n0.518635 0.960169 0.089339 Ge\n0.018635 0.539831 0.910661 Ge\n0.981366 0.039831 0.589339 Ge\n0.481366 0.460169 0.410661 Ge\n0.565714 0.443016 0.091020 Pb\n0.065714 0.056983 0.908980 Pb\n0.934287 0.556983 0.591020 Pb\n0.434287 0.943016 0.408980 Pb\n0.798346 0.514919 0.801196 O\n0.298345 0.985081 0.198804 O\n0.410803 0.237870 0.447529 O\n0.910803 0.262130 0.552472 O\n0.089198 0.762130 0.947529 O\n0.589198 0.737869 0.052471 O\n0.256156 0.552630 0.334603 O\n0.937466 0.442197 0.060619 O\n0.243844 0.447370 0.834603 O\n0.743845 0.052630 0.165397 O\n0.562535 0.557803 0.560620 O\n0.062535 0.942197 0.439381 O\n0.201655 0.014919 0.698804 O\n0.437465 0.057803 0.939381 O\n0.756157 0.947369 0.665397 O\n0.701655 0.485081 0.301196 O\n",
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{
"id": "jvasp-112024",
"created_at": "2022-09-04T14:38:41.907832Z",
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"structure_string": "Sn1 H20 C11 O6\n1.0\n4.709916 0.000782 -0.319345\n-0.311508 6.722392 -1.711199\n0.092480 -0.116277 10.391617\nSn H C O\n1 20 11 6\ndirect\n0.300060 0.597146 0.900496 Sn\n0.963099 0.815361 0.560646 H\n0.953231 0.584226 0.713374 H\n0.940222 0.873407 0.404645 H\n0.528352 0.100562 0.492126 H\n0.870419 0.180832 0.570212 H\n0.780590 0.038034 0.756139 H\n0.433353 0.945972 0.687186 H\n0.768293 0.104787 0.272400 H\n0.081979 0.194063 0.372903 H\n0.229174 0.558440 0.125485 H\n0.789706 0.468352 0.506555 H\n0.808540 0.199320 0.024415 H\n0.102141 0.078407 0.945991 H\n0.308281 0.236200 0.159892 H\n0.240431 0.989309 0.169560 H\n0.760684 0.437893 0.206507 H\n0.064772 0.518613 0.317956 H\n0.470581 0.719520 0.346022 H\n0.415984 0.715401 0.512152 H\n0.491497 0.379908 0.395288 H\n0.577553 0.697686 0.438341 C\n0.871642 0.419547 0.298617 C\n0.959881 0.082794 0.026913 C\n0.137497 0.126231 0.161337 C\n0.678180 0.484504 0.413810 C\n0.702241 0.063241 0.555926 C\n0.597044 0.063665 0.693426 C\n0.815428 0.859676 0.488349 C\n0.480961 0.258154 0.763506 C\n0.802894 0.883058 0.992382 C\n0.959882 0.203843 0.281206 C\n0.636358 0.422832 0.792418 O\n0.390624 0.523134 0.070571 O\n0.125562 0.670738 0.741222 O\n0.927430 0.726762 0.003528 O\n0.539161 0.873840 0.950278 O\n0.225952 0.268130 0.799287 O\n",
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"formula_full": "Sn1 H20 C11 O6",
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},
{
"id": "jvasp-112860",
"created_at": "2022-09-04T14:38:44.967265Z",
"updated_at": "2022-09-04T14:38:44.967292Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n6.627786 0.093817 1.602487\n0.173352 6.626183 1.602487\n-0.187077 -0.184846 5.381717\nZn Si Sn O\n2 4 2 12\ndirect\n0.602398 0.397602 0.250001 Zn\n0.397602 0.602397 0.750001 Zn\n0.871317 0.690901 0.776314 Si\n0.309099 0.128683 0.723689 Si\n0.690901 0.871317 0.276313 Si\n0.128683 0.309099 0.223688 Si\n0.786358 0.213641 0.750001 Sn\n0.213641 0.786358 0.250001 Sn\n0.898943 0.390137 0.307905 O\n0.609863 0.101057 0.192097 O\n0.522078 0.699240 0.358545 O\n0.300759 0.477922 0.141456 O\n0.477922 0.300759 0.641457 O\n0.149893 0.187374 0.981352 O\n0.850107 0.812626 0.018651 O\n0.187374 0.149893 0.481351 O\n0.101057 0.609862 0.692097 O\n0.812626 0.850106 0.518651 O\n0.699241 0.522077 0.858546 O\n0.390137 0.898942 0.807905 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn-Zn",
"density": 4.650931134056854,
"density_atomic": 0.08328782241576219,
"volume": 240.13114306389897,
"volume_molar": 7.230517721952486,
"formula_full": "Zn2 Si4 Sn2 O12",
"formula_reduced": "ZnSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1118670300000004,
"spacegroup": 15
},
{
"id": "jvasp-119072",
"created_at": "2022-09-04T14:38:50.667867Z",
"updated_at": "2022-09-04T14:38:50.667895Z",
"structure_string": "Tb1 Mn4 Cu3 O12\n1.0\n5.923928 -0.000000 -2.094425\n-2.961964 5.130272 -2.094425\n-0.000000 -0.000000 6.283275\nTb Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000001 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.475476 0.177631 0.297845 O\n0.524525 0.822369 0.702155 O\n0.297845 0.120214 0.822369 O\n0.702156 0.879785 0.177632 O\n0.297845 0.475476 0.177631 O\n0.177631 0.297845 0.475476 O\n0.822370 0.297845 0.120215 O\n0.177631 0.702155 0.879786 O\n0.120215 0.822369 0.297846 O\n0.822370 0.702155 0.524525 O\n0.702155 0.524524 0.822370 O\n0.879786 0.177631 0.702155 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tb",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-Tb",
"density": 6.620235647839644,
"density_atomic": 0.10473546493163328,
"volume": 190.95728474643352,
"volume_molar": 5.749858239452118,
"formula_full": "Tb1 Mn4 Cu3 O12",
"formula_reduced": "TbMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.8196485357758623,
"spacegroup": 204
}
]
}