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{
"id": "jvasp-42250",
"created_at": "2022-09-04T14:36:20.905743Z",
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"structure_string": "Li1 Mn2 Cr2 O8\n1.0\n5.681711 -0.009138 0.021528\n2.784026 5.029800 -0.009345\n2.760759 1.672450 4.757471\nLi Mn Cr O\n1 2 2 8\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cr\n0.000001 0.500000 -0.000001 Cr\n0.240269 0.788651 0.235824 O\n0.760374 0.767370 0.767363 O\n0.790005 0.234735 0.234762 O\n0.759714 0.764178 0.211355 O\n0.240287 0.235822 0.788644 O\n0.209996 0.765264 0.765237 O\n0.239627 0.232630 0.232636 O\n0.759733 0.211349 0.764175 O\n",
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{
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"structure_string": "Ag4 Te2 H8 O12\n1.0\n9.724212 0.040434 3.632690\n8.297594 5.086616 1.892416\n-0.008393 0.029688 5.525106\nAg Te H O\n4 2 8 12\ndirect\n0.666919 0.178121 0.874296 Ag\n0.874295 0.280664 0.666920 Ag\n0.071878 0.583082 0.969337 Ag\n0.969335 0.375705 0.071879 Ag\n0.245083 0.754916 0.245085 Te\n0.495084 0.004916 0.495084 Te\n0.447293 0.791059 0.443320 H\n0.458940 0.802707 0.931673 H\n0.931671 0.806682 0.458942 H\n0.443318 0.318329 0.447295 H\n0.501278 0.017863 0.024088 H\n0.793228 0.225912 0.232137 H\n0.232136 0.748723 0.793229 H\n0.024088 0.456772 0.501279 H\n0.387972 0.279933 0.593593 O\n0.525840 0.387476 0.253884 O\n0.253883 0.832801 0.525841 O\n0.862523 0.724160 0.417201 O\n0.417200 -0.003884 0.862524 O\n0.206761 0.700453 0.963496 O\n0.963495 0.129291 0.206762 O\n0.549548 0.043238 0.120708 O\n0.120708 0.286506 0.549548 O\n0.970067 0.862028 0.511498 O\n0.511496 0.656409 0.970069 O\n0.593591 0.738503 0.387974 O\n",
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{
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"updated_at": "2022-09-04T14:35:59.869069Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n3.210634 4.099120 -0.012891\n-3.210634 4.099120 0.012891\n-1.918991 0.000000 8.749491\nLi Cr P O\n2 2 4 14\ndirect\n0.697326 0.698010 0.000176 Li\n0.301990 0.302674 0.500176 Li\n0.675987 0.675885 0.499998 Cr\n0.324115 0.324013 -0.000002 Cr\n0.216101 0.772720 0.702926 P\n0.227280 0.783900 0.202926 P\n0.783867 0.227059 0.797036 P\n0.772941 0.216133 0.297036 P\n0.617396 0.379366 0.141526 O\n0.948074 0.378252 0.888895 O\n0.607363 0.096659 0.890933 O\n0.620634 0.382604 0.641526 O\n0.000397 0.000530 0.249853 O\n0.999470 0.999603 0.749853 O\n0.379324 0.617566 0.858527 O\n0.379012 0.947585 0.111088 O\n0.096455 0.607668 0.109040 O\n0.903341 0.392637 0.390933 O\n0.052415 0.620988 0.611088 O\n0.392332 0.903545 0.609040 O\n0.382434 0.620676 0.358527 O\n0.621749 0.051926 0.388895 O\n",
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{
"id": "jvasp-31654",
"created_at": "2022-09-04T14:37:08.017911Z",
"updated_at": "2022-09-04T14:37:08.017935Z",
"structure_string": "Li16 Ta4 N12\n1.0\n4.699694 -0.000000 1.345393\n1.504069 7.996149 3.627148\n-0.007761 0.011190 8.908235\nLi Ta N\n16 4 12\ndirect\n0.840530 0.250000 0.250000 Li\n0.159469 0.750000 0.750000 Li\n0.340530 0.250000 0.250000 Li\n0.225566 0.524434 0.024434 Li\n0.274434 0.975566 0.475566 Li\n0.774433 0.475566 0.975566 Li\n0.725565 0.024434 0.524434 Li\n0.560843 0.949769 0.879572 Li\n0.890183 0.550231 0.620429 Li\n0.939156 0.120429 0.050231 Li\n0.609816 0.379572 0.449769 Li\n0.439157 0.050231 0.120429 Li\n0.109817 0.449769 0.379572 Li\n0.060843 0.879572 0.949770 Li\n0.390183 0.620429 0.550231 Li\n0.659469 0.750000 0.750000 Li\n0.919105 0.830894 0.330894 Ta\n0.419106 0.330894 0.830894 Ta\n0.080894 0.169106 0.669106 Ta\n0.580894 0.669106 0.169106 Ta\n0.520256 0.539737 0.788674 N\n0.348667 0.960264 0.711327 N\n0.020257 0.788674 0.539737 N\n0.848666 0.711327 0.960264 N\n0.479743 0.460263 0.211327 N\n0.651333 0.039737 0.288674 N\n0.749999 0.131791 0.868209 N\n0.250000 0.368209 0.631792 N\n0.250000 0.868209 0.131791 N\n0.749999 0.631791 0.368209 N\n0.151333 0.288674 0.039737 N\n0.979742 0.211327 0.460263 N\n",
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{
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"structure_string": "Si1 Pb1 O3\n1.0\n3.739414 0.000000 0.000000\n0.000000 3.739414 0.000000\n-0.000000 -0.000000 3.739414\nSi Pb O\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Si\n0.000000 0.000000 0.000000 Pb\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
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},
{
"id": "jvasp-48805",
"created_at": "2022-09-04T14:35:59.822443Z",
"updated_at": "2022-09-04T14:35:59.822465Z",
"structure_string": "Li8 Mn2 O4 F4\n1.0\n4.066266 3.516193 -0.000000\n-4.066266 3.516193 -0.000000\n0.000000 0.000000 6.582743\nLi Mn O F\n8 2 4 4\ndirect\n0.165838 0.834161 0.500000 Li\n0.165838 0.834161 0.000000 Li\n0.579755 0.895507 0.250000 Li\n0.104492 0.420244 0.750000 Li\n0.420244 0.104492 0.750000 Li\n0.895507 0.579755 0.250000 Li\n0.834161 0.165838 0.000000 Li\n0.834161 0.165838 0.500000 Li\n0.382382 0.382382 0.250000 Mn\n0.617617 0.617617 0.750000 Mn\n0.252324 0.697357 0.250000 O\n0.302642 0.747675 0.750000 O\n0.747675 0.302642 0.750000 O\n0.697357 0.252324 0.250000 O\n0.799920 0.799920 0.029549 F\n0.200079 0.200079 0.529549 F\n0.799920 0.799920 0.470451 F\n0.200079 0.200079 0.970451 F\n",
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{
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"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
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{
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"structure_string": "Fe3 Co1 N1\n1.0\n3.739332 0.000000 0.000000\n0.000000 3.739332 0.000000\n0.000000 0.000000 3.739332\nFe Co N\n3 1 1\ndirect\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 N\n",
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{
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"updated_at": "2022-09-04T14:35:55.955781Z",
"structure_string": "Li4 Fe3 Ni2 Sn3 O16\n1.0\n5.969548 0.009510 -0.053372\n2.983538 5.170483 -0.053248\n0.076313 0.043646 9.493698\nLi Fe Ni Sn O\n4 3 2 3 16\ndirect\n0.679044 0.679078 0.886253 Li\n0.967903 0.967902 0.990727 Li\n0.980243 0.980244 0.502718 Li\n0.341736 0.341766 0.397935 Li\n0.830515 0.830536 0.215629 Fe\n0.177571 0.660502 0.713497 Fe\n0.660478 0.177595 0.713495 Fe\n0.667786 0.667809 0.494271 Ni\n0.335504 0.335527 0.984972 Ni\n0.170432 0.170463 0.713524 Sn\n0.337851 0.833903 0.213171 Sn\n0.833879 0.337870 0.213168 Sn\n0.155212 0.155234 0.084191 O\n0.145180 0.672054 0.104547 O\n0.344932 0.344956 0.604560 O\n0.501898 0.048377 0.838308 O\n0.048350 0.501925 0.838308 O\n0.837250 0.837268 0.616924 O\n0.968565 0.535309 0.339087 O\n0.520675 0.520695 0.348627 O\n0.824294 0.316775 0.599192 O\n0.991398 0.991423 0.809090 O\n0.989722 0.989744 0.319124 O\n0.677434 0.677457 0.096636 O\n0.487766 0.487792 0.827062 O\n0.316754 0.824318 0.599196 O\n0.535285 0.968592 0.339086 O\n0.672041 0.145193 0.104542 O\n",
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"created_at": "2022-09-04T14:35:41.702412Z",
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"structure_string": "Cr2 Co6\n1.0\n0.000000 -0.000000 -3.944118\n-2.474373 -4.285725 -0.000000\n-2.474373 4.285725 0.000000\nCr Co\n2 6\ndirect\n0.750000 0.666670 0.333329 Cr\n0.250000 0.333329 0.666670 Cr\n0.750000 0.166036 0.332073 Co\n0.750000 0.166031 0.833968 Co\n0.750000 0.667926 0.833963 Co\n0.250000 0.833963 0.667926 Co\n0.250000 0.833968 0.166031 Co\n0.250000 0.332073 0.166036 Co\n",
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{
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"updated_at": "2022-09-04T14:38:01.345102Z",
"structure_string": "Co1 Sn1 H12 O6 F6\n1.0\n6.471602 0.089035 -0.692306\n-0.779639 6.425085 -0.692307\n0.077798 0.089036 6.508062\nCo Sn H O F\n1 1 12 6 6\ndirect\n0.500001 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.347094 0.182599 0.695404 H\n0.695404 0.347093 0.182597 H\n0.182599 0.695404 0.347094 H\n0.304596 0.652907 0.817401 H\n0.817401 0.304595 0.652907 H\n0.687723 0.899162 0.545508 H\n0.454491 0.312277 0.100838 H\n0.100838 0.454490 0.312277 H\n0.312277 0.100839 0.454491 H\n0.545509 0.687725 0.899161 H\n0.899161 0.545511 0.687722 H\n0.652906 0.817403 0.304594 H\n0.602672 0.799330 0.440789 O\n0.559210 0.397328 0.200671 O\n0.397328 0.200672 0.559209 O\n0.440790 0.602672 0.799329 O\n0.200670 0.559211 0.397328 O\n0.799330 0.440791 0.602671 O\n0.865851 0.062814 0.726023 F\n0.062813 0.726023 0.865850 F\n0.726023 0.865850 0.062812 F\n0.134148 0.937187 0.273975 F\n0.273977 0.134149 0.937188 F\n0.937187 0.273977 0.134148 F\n",
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"structure_string": "H16 C26 S2 O2\n1.0\n4.966982 0.078744 0.927856\n1.320505 9.426981 4.083804\n0.299246 0.015924 10.355113\nH C S O\n16 26 2 2\ndirect\n0.384817 0.978753 0.086497 H\n0.352157 0.839504 0.947183 H\n0.557109 0.496771 0.795379 H\n0.057099 -0.003228 0.295379 H\n0.103886 0.354102 0.216726 H\n0.603892 0.854103 0.716726 H\n0.963978 0.695920 0.362179 H\n0.463983 0.195916 0.862191 H\n0.852175 0.339504 0.447192 H\n0.273021 0.063744 0.730016 H\n0.133120 0.209202 0.071820 H\n0.633128 0.709205 0.571812 H\n0.679898 0.630616 0.929160 H\n0.179907 0.130616 0.429164 H\n0.884839 0.478755 0.586501 H\n0.773008 0.563742 0.230011 H\n0.047629 0.713801 0.091404 C\n0.118519 0.849527 0.576420 C\n0.618515 0.349527 0.076423 C\n0.437114 0.920692 0.193480 C\n0.937127 0.420692 0.693485 C\n0.755321 0.430982 0.811519 C\n0.481684 0.614462 0.994952 C\n0.255314 0.930983 0.311516 C\n0.799886 0.232503 0.505252 C\n0.299869 0.732502 0.005245 C\n0.547646 0.213801 0.591412 C\n0.981695 0.114462 0.494956 C\n0.820103 0.352580 0.950241 C\n0.474462 0.077318 0.667249 C\n0.416911 0.475718 0.073356 C\n0.916919 0.975718 0.573356 C\n0.189371 0.334539 0.712168 C\n0.689359 0.834539 0.212161 C\n0.974449 0.577316 0.167244 C\n0.077786 0.267349 0.965521 C\n0.577789 0.767351 0.465514 C\n0.159221 0.460420 0.158583 C\n0.659231 0.960420 0.658584 C\n0.262550 0.258688 0.848630 C\n0.762546 0.758690 0.348620 C\n0.320104 0.852581 0.450237 C\n0.118534 0.703159 0.722799 S\n0.618528 0.203162 0.222805 S\n0.368508 0.335684 0.590289 O\n0.868487 0.835681 0.090281 O\n",
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"O"
],
"chemical_system": "C-H-O-S",
"density": 1.4657174486304079,
"density_atomic": 0.09564152087360846,
"volume": 480.9626570115882,
"volume_molar": 6.2965756974508365,
"formula_full": "H16 C26 S2 O2",
"formula_reduced": "H8C13SO",
"formula_anonymous": "ABC8D13",
"energy_above_hull": 5.718632760869565,
"spacegroup": 5
}
]
}