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{
"id": "jvasp-113171",
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"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.447333 0.083326 3.035623\n5.832992 4.630974 3.035623\n-0.146819 -0.052118 8.707027\nLi Mn P O\n4 2 4 14\ndirect\n0.813483 0.567357 0.949880 Li\n0.432642 0.186516 0.550121 Li\n0.567357 0.813483 0.449879 Li\n0.186516 0.432643 0.050120 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.207227 0.999439 0.191917 P\n0.000561 0.792773 0.308083 P\n0.792773 0.000561 0.808083 P\n0.999439 0.207227 0.691917 P\n0.354759 0.854208 0.347825 O\n0.942639 0.057360 0.250000 O\n0.297038 0.055614 0.629920 O\n0.854208 0.354759 0.847825 O\n0.057360 0.942639 0.750000 O\n0.645241 0.145791 0.652175 O\n0.580311 0.211491 0.940417 O\n0.788509 0.419689 0.559584 O\n0.419689 0.788509 0.059583 O\n0.211491 0.580311 0.440416 O\n0.055614 0.297038 0.129920 O\n0.145791 0.645241 0.152175 O\n0.944386 0.702962 0.870080 O\n0.702962 0.944386 0.370080 O\n",
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{
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{
"id": "jvasp-112875",
"created_at": "2022-09-04T14:38:44.157146Z",
"updated_at": "2022-09-04T14:38:44.157172Z",
"structure_string": "Mg4 Si2 O8\n1.0\n5.632635 -0.012192 -1.811042\n-2.995692 4.769963 -1.811042\n0.006757 0.012192 5.916621\nMg Si O\n4 2 8\ndirect\n0.125000 0.701741 0.076742 Mg\n0.625000 0.048258 0.923258 Mg\n0.298258 0.375000 0.423258 Mg\n0.951742 0.875000 0.576742 Mg\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.439160 0.643345 0.807429 O\n0.810840 0.118269 0.704186 O\n0.835917 0.631731 0.192571 O\n0.414083 0.106654 0.295814 O\n0.356654 0.164083 0.795814 O\n0.893345 0.189160 0.307429 O\n0.368269 0.560840 0.204186 O\n0.881731 0.585917 0.692571 O\n",
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{
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"updated_at": "2022-09-04T14:38:44.152646Z",
"structure_string": "H28 C42\n1.0\n6.701431 -0.022408 -1.823377\n-0.924837 8.273341 -0.190036\n-0.012935 -0.170394 11.760911\nH C\n28 42\ndirect\n0.361665 0.054531 0.932132 H\n0.890842 0.140972 0.915095 H\n0.109157 0.859028 0.084904 H\n0.211571 0.129391 0.064261 H\n0.788428 0.870609 0.935738 H\n0.702379 0.698263 0.748284 H\n0.068807 0.492362 0.287225 H\n0.931192 0.507638 0.712775 H\n0.582173 0.422551 0.322458 H\n0.417826 0.577449 0.677541 H\n0.687890 0.522926 0.533353 H\n0.312109 0.477074 0.466646 H\n0.933665 0.772391 0.597725 H\n0.066333 0.227609 0.402274 H\n0.297619 0.301737 0.251715 H\n0.930718 0.083724 0.551394 H\n0.069280 0.916276 0.448605 H\n0.638334 0.945469 0.067868 H\n0.270247 0.818605 0.786009 H\n0.395328 0.822718 0.605790 H\n0.604670 0.177282 0.394209 H\n0.729752 0.181395 0.213991 H\n0.381791 0.936712 0.423484 H\n0.705470 0.299724 0.721875 H\n0.294529 0.700277 0.278124 H\n0.038308 0.184986 0.761416 H\n0.961691 0.815014 0.238584 H\n0.618208 0.063288 0.576515 H\n0.312370 0.468172 0.649515 C\n0.710258 0.537991 0.141906 C\n0.687629 0.531828 0.350484 C\n0.601956 0.330359 0.930100 C\n0.398043 0.669641 0.069900 C\n0.471950 0.446242 0.945435 C\n0.528048 0.553758 0.054564 C\n0.289741 0.462009 0.858093 C\n0.154996 0.565880 0.881093 C\n0.892265 0.787555 0.921427 C\n0.969102 0.581271 0.795545 C\n0.030897 0.418729 0.204455 C\n0.841788 0.687528 0.814960 C\n0.158210 0.312473 0.185039 C\n0.107734 0.212445 0.078572 C\n0.070704 0.780235 0.004466 C\n0.929295 0.219765 0.995533 C\n0.747576 0.588748 0.469128 C\n0.845002 0.434120 0.118906 C\n0.252422 0.411252 0.530871 C\n0.437018 0.925673 0.671018 C\n0.115007 0.272354 0.494834 C\n0.538919 0.194098 0.836635 C\n0.461079 0.805903 0.163364 C\n0.418043 0.056509 0.854039 C\n0.581956 0.943491 0.145961 C\n0.366333 0.923479 0.771641 C\n0.633665 0.076521 0.228359 C\n0.208840 0.670252 0.988523 C\n0.562981 0.074327 0.328981 C\n0.884991 0.727646 0.505166 C\n0.560470 0.060946 0.653966 C\n0.610675 0.193885 0.735996 C\n0.389323 0.806115 0.264003 C\n0.238073 0.387196 0.734330 C\n0.761926 0.612804 0.265669 C\n0.098775 0.248915 0.696919 C\n0.901224 0.751085 0.303080 C\n0.038410 0.191915 0.578531 C\n0.961588 0.808085 0.421468 C\n0.439528 0.939054 0.346033 C\n0.791158 0.329748 0.011477 C\n",
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{
"id": "jvasp-112784",
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"updated_at": "2022-09-04T14:38:44.150008Z",
"structure_string": "Fe6 S6 O18\n1.0\n7.315273 0.020411 -2.587297\n-3.663978 6.340267 -2.566105\n0.005623 -0.016717 7.759179\nFe S O\n6 6 18\ndirect\n0.307608 0.119108 0.805979 Fe\n0.194014 0.692401 0.880895 Fe\n0.880888 0.194008 0.692393 Fe\n0.805984 0.307595 0.119096 Fe\n0.119108 0.805996 0.307606 Fe\n0.692378 0.880894 0.194007 Fe\n0.526810 0.844558 0.702147 S\n0.844588 0.702176 0.526819 S\n0.702168 0.526816 0.844584 S\n0.155409 0.297832 0.473183 S\n0.297837 0.473189 0.155427 S\n0.473181 0.155433 0.297838 S\n0.873623 0.485688 0.809951 O\n0.836795 0.738072 0.060966 O\n0.261926 0.939059 0.163200 O\n0.939034 0.163191 0.261927 O\n0.163207 0.261935 0.939042 O\n0.485670 0.809914 0.873595 O\n0.809943 0.873619 0.485679 O\n0.514329 0.190060 0.126388 O\n0.639269 0.094513 0.393215 O\n0.126390 0.514323 0.190071 O\n0.360724 0.905485 0.606784 O\n0.905489 0.606791 0.360714 O\n0.606799 0.360715 0.905491 O\n0.060969 0.836813 0.738075 O\n0.094502 0.393206 0.639288 O\n0.393205 0.639287 0.094516 O\n0.190065 0.126392 0.514326 O\n0.738071 0.060931 0.836796 O\n",
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{
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"structure_string": "Ba1 Bi1 Br1\n1.0\n7.035836 -0.008236 0.000000\n0.000927 6.084926 0.000000\n0.000000 0.000000 3.644063\nBa Bi Br\n1 1 1\ndirect\n-0.052286 -0.047035 0.000000 Ba\n0.449774 -0.045369 0.000000 Bi\n-0.000079 0.453072 0.000000 Br\n",
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{
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"structure_string": "Sr4 La1 Co5 O15\n1.0\n8.240487 -0.024110 2.220596\n6.482669 5.087358 2.220596\n-0.023847 -0.008201 6.615212\nSr La Co O\n4 1 5 15\ndirect\n0.099677 0.099677 0.099566 Sr\n0.700280 0.700280 0.700593 Sr\n0.299720 0.299720 0.299408 Sr\n0.900322 0.900323 0.900435 Sr\n0.500000 0.500000 0.500000 La\n0.898476 0.898476 0.399729 Co\n0.500000 0.500000 0.000000 Co\n0.101524 0.101524 0.600272 Co\n0.701320 0.701320 0.197529 Co\n0.298680 0.298680 0.802472 Co\n0.795659 0.302573 0.795153 O\n0.204341 0.697427 0.204848 O\n0.599766 0.107805 0.599374 O\n0.201098 0.201098 0.695142 O\n0.598388 0.598388 0.105014 O\n-0.000000 0.000000 0.500000 O\n0.892195 0.400234 0.400626 O\n0.798902 0.798902 0.304859 O\n0.107804 0.599766 0.599374 O\n0.500000 -0.000000 0.000000 O\n0.400234 0.892196 0.400626 O\n0.302573 0.795660 0.795153 O\n0.697427 0.204341 0.204848 O\n0.401611 0.401612 0.894987 O\n-0.000000 0.500000 0.000000 O\n",
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"structure_string": "Sn1 H10 C6 O6\n1.0\n4.630112 0.072551 -0.797973\n-1.251454 6.412514 -0.928916\n0.157777 0.161288 7.084569\nSn H C O\n1 10 6 6\ndirect\n0.174252 0.698058 0.270444 Sn\n0.967608 0.098589 0.035589 H\n0.919428 0.912992 0.827751 H\n0.380870 0.297536 0.505284 H\n0.429063 0.483119 0.713132 H\n0.927685 0.381307 0.822189 H\n0.866065 0.197479 0.611832 H\n0.419618 0.453996 0.096865 H\n0.482404 0.198626 0.929021 H\n0.928857 0.942093 0.444022 H\n0.420804 0.014788 0.718673 H\n0.799326 0.994123 0.926588 C\n0.549159 0.401993 0.614287 C\n0.755630 0.276704 0.717982 C\n0.651541 0.838944 0.033944 C\n0.696948 0.557179 0.506939 C\n0.592850 0.119398 0.822880 C\n0.939220 0.526717 0.456802 O\n0.115096 0.970314 0.397192 O\n0.233384 0.425796 0.143702 O\n0.409260 0.869402 0.084069 O\n0.766040 0.679090 0.073204 O\n0.582456 0.717045 0.467697 O\n",
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"created_at": "2022-09-04T14:38:44.145444Z",
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"structure_string": "Ba1 Be1 Te1\n1.0\n6.693926 -0.905765 0.000000\n-0.736049 4.090804 0.000000\n0.000000 0.000000 4.482548\nBa Be Te\n1 1 1\ndirect\n0.449766 0.076740 0.000000 Ba\n0.073580 0.388696 0.000000 Be\n-0.113547 -0.204808 0.000000 Te\n",
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{
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"created_at": "2022-09-04T14:38:44.144056Z",
"updated_at": "2022-09-04T14:38:44.144086Z",
"structure_string": "H2 C5 S1 O3\n1.0\n3.649053 0.039207 0.202724\n0.608091 5.344045 1.549247\n0.060252 0.183098 6.484403\nH C S O\n2 5 1 3\ndirect\n0.266221 0.524796 0.643476 H\n0.270630 0.892660 0.274233 H\n0.140396 0.716525 0.623559 C\n0.141136 0.915711 0.423219 C\n0.962010 0.137614 0.445820 C\n0.961228 0.797882 0.786308 C\n0.038371 0.440672 0.101936 C\n0.790685 0.114642 0.704962 S\n0.876411 0.377251 0.302363 O\n0.874191 0.676767 0.001168 O\n0.278082 0.314798 0.029942 O\n",
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"updated_at": "2022-09-04T14:38:44.142933Z",
"structure_string": "Rb1 I1 O2\n1.0\n3.767041 0.000000 0.000000\n-0.000000 3.767041 -0.000000\n-0.000000 0.000000 5.765935\nRb I O\n1 1 2\ndirect\n0.500001 0.500001 0.535965 Rb\n0.000000 0.000000 0.053420 I\n0.000000 0.000000 0.383005 O\n0.500001 0.500001 0.037608 O\n",
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"O"
],
"chemical_system": "I-O-Rb",
"density": 4.959392165143091,
"density_atomic": 0.04888656863163707,
"volume": 81.82206507763341,
"volume_molar": 12.318599829284718,
"formula_full": "Rb1 I1 O2",
"formula_reduced": "RbIO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.973952940625,
"spacegroup": 99
}
]
}