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{
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{
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"structure_string": "H4 C12 S2 O6\n1.0\n4.556222 0.048683 1.028947\n0.714764 6.569448 2.047713\n0.179943 -0.056983 9.858585\nH C S O\n4 12 2 6\ndirect\n0.925363 0.610188 0.764022 H\n0.925364 0.110186 0.264023 H\n0.514458 0.821220 0.914292 H\n0.514458 0.321219 0.414292 H\n0.935473 0.663528 0.370992 C\n0.935473 0.163530 0.870991 C\n0.090184 0.072173 0.653253 C\n0.090185 0.572172 0.153253 C\n0.741204 0.336080 0.906653 C\n0.741203 0.836080 0.406653 C\n0.350212 0.533573 0.043039 C\n0.537066 0.156971 0.435162 C\n0.537067 0.656973 0.935162 C\n0.757224 0.043772 0.354458 C\n0.757223 0.543774 0.854458 C\n0.350211 0.033573 0.543039 C\n0.447090 0.279403 0.049829 S\n0.447088 0.779403 0.549829 S\n0.951602 0.492886 0.451432 O\n0.872182 0.482002 0.183908 O\n0.872181 0.982002 0.683908 O\n0.118491 0.705351 0.229303 O\n0.118490 0.205352 0.729302 O\n0.951603 0.992887 0.951431 O\n",
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{
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"created_at": "2022-09-04T14:38:43.402018Z",
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"structure_string": "Ti1 H18 C11 O4\n1.0\n5.850948 -0.058875 -1.646690\n-0.843690 6.638838 0.019932\n-0.307167 -0.105665 7.862661\nTi H C O\n1 18 11 4\ndirect\n-0.045691 0.508259 0.090264 Ti\n0.593274 0.013455 0.260629 H\n0.039491 0.052734 0.533159 H\n0.593279 0.724360 -0.035360 H\n0.822804 0.829965 0.872504 H\n0.298727 0.073360 0.876936 H\n0.202398 0.287083 0.765854 H\n0.109489 0.184861 0.251642 H\n0.461022 0.415965 0.472420 H\n0.305171 0.122381 0.492182 H\n0.330021 0.289837 0.151742 H\n0.166912 0.739189 0.670253 H\n0.456223 0.819568 0.671537 H\n0.710844 0.786053 0.324328 H\n0.650544 -0.063237 0.486889 H\n0.060477 0.140690 0.016321 H\n0.843393 0.897459 0.100553 H\n0.667629 0.254687 0.466643 H\n0.759102 0.515911 0.506415 H\n0.228679 0.049512 0.588763 C\n0.317824 0.171141 0.769240 C\n0.642434 0.390175 0.533471 C\n0.589187 0.883826 0.345785 C\n0.271739 0.825821 0.596504 C\n0.701588 0.375224 0.731337 C\n0.215502 0.730118 0.412316 C\n0.562545 0.283028 0.831682 C\n0.144028 0.245234 0.131799 C\n0.778965 0.781718 0.991964 C\n0.350353 0.768006 0.298112 C\n0.017141 0.604597 0.339311 O\n0.255279 0.681262 0.135388 O\n0.901988 0.476133 0.830618 O\n0.656859 0.324905 0.005927 O\n",
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{
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"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n2.979780 -5.161130 0.000000\n2.979780 5.161130 0.000000\n0.000000 0.000000 9.727910\nLi Mn Sb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.905832 Li\n0.000000 0.000000 0.986381 Li\n0.000000 0.000000 0.486381 Li\n0.666667 0.333333 0.405832 Li\n0.838707 0.661913 0.713083 Mn\n0.338087 0.176794 0.713083 Mn\n0.823206 0.161293 0.713083 Mn\n0.176794 0.338087 0.213083 Mn\n0.161293 0.823206 0.213083 Mn\n0.661913 0.838707 0.213083 Mn\n0.333333 0.666667 0.485620 Sb\n0.666667 0.333333 0.985620 Sb\n0.332071 0.192627 0.091976 O\n0.860556 0.667929 0.091976 O\n0.666667 0.333333 0.618012 O\n0.476180 0.033872 0.848720 O\n0.557692 0.523820 0.848720 O\n0.667929 0.860556 0.591976 O\n0.523820 0.557692 0.348720 O\n0.033872 0.476180 0.348720 O\n0.192627 0.332071 0.591976 O\n0.000000 0.000000 0.796788 O\n0.000000 0.000000 0.296788 O\n0.333333 0.666667 0.118012 O\n0.966128 0.442308 0.848720 O\n0.139444 0.807373 0.591976 O\n0.442308 0.966128 0.348720 O\n0.807373 0.139444 0.091976 O\n",
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{
"id": "jvasp-119538",
"created_at": "2022-09-04T14:38:48.623059Z",
"updated_at": "2022-09-04T14:38:48.623076Z",
"structure_string": "Li2 Mg1 Mn3 O8\n1.0\n5.014795 0.004081 3.052660\n1.717556 4.711488 3.052669\n0.005875 0.004104 5.870840\nLi Mg Mn O\n2 1 3 8\ndirect\n0.116894 0.116895 0.116895 Li\n0.883106 0.883105 0.883105 Li\n0.500001 0.500000 0.499999 Mg\n0.500001 0.499999 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.499999 0.500001 Mn\n0.262609 0.262609 0.262610 O\n0.710338 0.252745 0.252743 O\n0.252745 0.710338 0.252744 O\n0.252745 0.252744 0.710338 O\n0.747257 0.747256 0.289662 O\n0.747255 0.289663 0.747256 O\n0.289663 0.747255 0.747256 O\n0.737391 0.737390 0.737391 O\n",
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{
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"created_at": "2022-09-04T14:38:48.355469Z",
"updated_at": "2022-09-04T14:38:48.355502Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.937408 -0.042778 0.234938\n0.219345 4.847777 1.049956\n-0.198094 -0.069794 9.769913\nLi Mn Co O\n4 3 1 8\ndirect\n0.016073 0.756424 0.751114 Li\n0.485764 0.752037 0.246970 Li\n0.514236 0.247964 0.753030 Li\n0.983928 0.243577 0.248887 Li\n0.500001 0.000000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n-0.000000 0.500001 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.519155 0.869916 0.893348 O\n0.948089 0.857892 0.377197 O\n0.022756 0.376158 0.892545 O\n0.447676 0.357656 0.377526 O\n0.552324 0.642346 0.622474 O\n-0.022756 0.623843 0.107455 O\n0.051911 0.142109 0.622804 O\n0.480845 0.130085 0.106652 O\n",
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"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.818628 0.000000 0.000000\n-0.000000 4.444860 3.108816\n-0.000000 -0.002283 9.513471\nNd Ni Pt O\n4 2 2 12\ndirect\n0.427926 0.230006 0.749450 Nd\n0.572074 0.769995 0.250551 Nd\n0.927926 0.769995 0.750550 Nd\n0.072074 0.230006 0.249450 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.802052 0.257841 0.051384 O\n0.197948 0.742160 0.948616 O\n0.801083 0.861949 0.448441 O\n0.198917 0.138052 0.551559 O\n0.301083 0.138051 0.051559 O\n0.969003 0.644385 0.252434 O\n0.469003 0.355615 0.247566 O\n0.530998 0.644386 0.752434 O\n0.697949 0.257841 0.551384 O\n0.030997 0.355615 0.747566 O\n0.698917 0.861949 0.948441 O\n0.302052 0.742160 0.448616 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.231602Z",
"structure_string": "Ba1 Mo4 P2 O16\n1.0\n6.590072 -0.000000 -3.630143\n-1.999665 6.279362 -3.630143\n-0.050806 -0.069499 7.704568\nBa Mo P O\n1 4 2 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.246276 0.491512 0.737789 Mo\n0.753724 0.753724 0.262212 Mo\n0.491512 0.246276 0.737789 Mo\n0.508487 0.508487 0.262212 Mo\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.034754 0.546401 0.841487 O\n0.283634 0.283634 0.825834 O\n0.359597 0.076239 0.435837 O\n0.457801 0.716365 0.174166 O\n0.704915 0.965245 0.158514 O\n0.716365 0.457800 0.174166 O\n0.965245 0.704915 0.158514 O\n0.806730 0.295085 0.841487 O\n0.295085 0.806730 0.841487 O\n0.923761 0.923760 0.564164 O\n0.546401 0.034755 0.841487 O\n0.542199 0.542199 0.825834 O\n0.193269 0.453598 0.158514 O\n0.076239 0.359597 0.435837 O\n0.453598 0.193269 0.158514 O\n0.640402 0.640402 0.564164 O\n",
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"created_at": "2022-09-04T14:38:34.241636Z",
"updated_at": "2022-09-04T14:38:34.241661Z",
"structure_string": "Li2 Dy2 S4 O16\n1.0\n7.486568 -0.000000 0.000000\n0.000000 7.486568 0.000000\n-0.000000 -0.000000 5.849598\nLi Dy S O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n-0.000000 0.500000 0.250000 Dy\n0.500000 0.000000 0.750000 Dy\n0.776478 0.723523 0.750000 S\n0.223522 0.276478 0.750000 S\n0.723523 0.223522 0.250000 S\n0.276478 0.776478 0.250000 S\n0.708206 0.405401 0.346421 O\n0.291795 0.594600 0.346421 O\n0.094599 0.791795 0.153579 O\n0.905401 0.208205 0.153579 O\n0.405401 0.291795 0.653579 O\n0.594600 0.708206 0.653579 O\n0.185530 0.414388 0.932530 O\n0.414388 0.814471 0.067470 O\n0.314470 0.914388 0.432530 O\n0.685530 0.085612 0.432530 O\n0.208205 0.094599 0.846421 O\n0.585613 0.185530 0.067470 O\n0.085612 0.314470 0.567470 O\n0.914388 0.685530 0.567470 O\n0.814471 0.585613 0.932530 O\n0.791795 0.905401 0.846421 O\n",
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"structure_string": "Sn1 H22 C12 O6\n1.0\n5.084717 0.105081 -0.433346\n0.214683 6.243026 0.968398\n-1.254071 0.045518 11.396652\nSn H C O\n1 22 12 6\ndirect\n0.677309 0.594035 0.091253 Sn\n0.111154 0.854968 0.413691 H\n0.116434 0.584844 0.229476 H\n0.155945 0.987338 0.540407 H\n0.516584 0.193806 0.461485 H\n0.192950 0.249043 0.368871 H\n0.299036 0.003191 0.234672 H\n0.627931 0.935721 0.321737 H\n0.134810 0.025085 0.724080 H\n-0.166031 0.175228 0.649833 H\n0.316151 0.330952 0.590398 H\n0.942401 0.580180 0.936294 H\n0.602691 0.545065 0.711929 H\n0.341501 0.734370 0.708268 H\n0.140606 0.208926 0.973773 H\n0.935595 0.029082 0.036161 H\n0.692608 0.192174 0.840905 H\n0.771448 0.921007 0.830387 H\n0.307843 0.330070 0.816503 H\n-0.000929 0.480309 0.767318 H\n0.043498 0.526345 0.557916 H\n0.667124 0.849847 0.572922 H\n0.547988 0.659052 0.481989 H\n0.857584 0.075643 0.840220 C\n0.488751 0.763737 0.542841 C\n0.130621 0.359709 0.742552 C\n0.419749 0.627118 0.653407 C\n0.048083 0.057960 0.962824 C\n0.220049 0.457699 0.627367 C\n0.357735 0.124051 0.402380 C\n0.464665 0.062752 0.295018 C\n0.260349 0.929677 0.474563 C\n0.560493 0.249188 0.222495 C\n0.266004 0.880560 0.992790 C\n-0.010884 0.152248 0.733240 C\n0.412475 0.431795 0.193478 O\n0.761638 0.530680 0.939585 O\n0.963942 0.692835 0.210420 O\n0.242320 0.696515 0.961901 O\n0.490450 0.911371 0.061845 O\n0.778415 0.244114 0.185287 O\n",
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],
"chemical_system": "C-H-O-Sn",
"density": 1.7684032093635584,
"density_atomic": 0.11459885331121891,
"volume": 357.76972295399236,
"volume_molar": 5.254974710475963,
"formula_full": "Sn1 H22 C12 O6",
"formula_reduced": "SnH22(C2O)6",
"formula_anonymous": "AB6C12D22",
"energy_above_hull": 4.545990309756098,
"spacegroup": 1
},
{
"id": "jvasp-11485",
"created_at": "2022-09-04T14:38:34.242797Z",
"updated_at": "2022-09-04T14:38:34.242806Z",
"structure_string": "Na3 Mo1 O3 F3\n1.0\n4.937018 0.004096 3.148950\n1.728539 4.624535 3.148950\n0.005899 0.004096 5.855767\nNa Mo O F\n3 1 3 3\ndirect\n0.773065 0.773066 0.773063 Na\n0.490206 0.490206 0.490205 Na\n0.271018 0.271018 0.271019 Na\n-0.000217 -0.000217 -0.000217 Mo\n0.310624 0.746984 0.093993 O\n0.093993 0.310624 0.746983 O\n0.746983 0.093993 0.310625 O\n0.641024 0.176598 0.870909 F\n0.176597 0.870909 0.641023 F\n0.870909 0.641023 0.176597 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-Na-O",
"density": 3.3565107148264293,
"density_atomic": 0.07489135413618711,
"volume": 133.52676173828257,
"volume_molar": 8.0411695441492,
"formula_full": "Na3 Mo1 O3 F3",
"formula_reduced": "Na3Mo(OF)3",
"formula_anonymous": "AB3C3D3",
"energy_above_hull": 1.0144284247500002,
"spacegroup": 146
}
]
}