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"structure_string": "Li4 V4 Si4 O16\n1.0\n8.975454 -0.017782 -2.244015\n0.547678 5.231879 -1.621397\n0.023403 -0.092352 6.353952\nLi V Si O\n4 4 4 16\ndirect\n0.140800 0.179716 0.373687 Li\n0.217165 0.683761 0.430604 Li\n0.782834 0.316238 0.569396 Li\n0.859202 0.820280 0.626313 Li\n0.208896 0.703690 0.927379 V\n0.424938 0.203020 0.158963 V\n0.575060 0.796982 0.841034 V\n0.791103 0.296312 0.072624 V\n0.906874 0.839357 0.175082 Si\n0.537616 0.676158 0.296795 Si\n0.462383 0.323843 0.703205 Si\n0.093125 0.160642 0.824918 Si\n0.920783 0.252639 0.855361 O\n0.790463 0.885138 0.941371 O\n0.554607 0.871832 0.157887 O\n0.616782 0.373894 0.225075 O\n0.615215 0.792583 0.556135 O\n0.638396 0.398736 0.779167 O\n0.361603 0.601266 0.220833 O\n0.094423 0.855226 0.670352 O\n0.383217 0.626109 0.774923 O\n0.445391 0.128169 0.842113 O\n0.209537 0.114862 0.058630 O\n0.079218 0.747363 0.144640 O\n0.905576 0.144775 0.329648 O\n0.151502 0.358831 0.726368 O\n0.384783 0.207419 0.443864 O\n0.848498 0.641171 0.273634 O\n",
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"structure_string": "Au2 C10 S8 Cl8\n1.0\n8.158447 -0.050845 0.728899\n0.641198 8.409963 2.243800\n0.010168 0.100085 8.727150\nAu C S Cl\n2 10 8 8\ndirect\n0.869085 0.151055 0.151055 Au\n0.130915 0.848944 0.848945 Au\n0.331365 0.658866 0.528780 C\n0.075072 0.520985 0.520986 C\n0.594761 0.051448 0.658568 C\n0.331365 0.528780 0.658867 C\n0.594761 0.658568 0.051448 C\n0.924929 0.479015 0.479015 C\n0.405240 0.341432 0.948552 C\n0.405240 0.948552 0.341432 C\n0.668636 0.471220 0.341133 C\n0.668636 0.341133 0.471220 C\n0.169262 0.687409 0.410166 S\n0.830739 0.589834 0.312591 S\n0.487767 0.478311 0.796984 S\n0.512234 0.521688 0.203016 S\n0.830739 0.312591 0.589834 S\n0.169262 0.410165 0.687409 S\n0.487767 0.796984 0.478312 S\n0.512234 0.203016 0.521688 S\n0.855437 0.382188 0.945712 Cl\n0.683031 0.038099 0.038099 Cl\n0.144564 0.054287 0.617812 Cl\n0.855437 0.945712 0.382188 Cl\n0.079393 0.250392 0.250392 Cl\n0.144564 0.617812 0.054288 Cl\n0.316970 0.961901 0.961901 Cl\n0.920608 0.749608 0.749608 Cl\n",
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{
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"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
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"formula_reduced": "K3Mo2Cl9",
"formula_anonymous": "A2B3C9",
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"spacegroup": 176
},
{
"id": "jvasp-119160",
"created_at": "2022-09-04T14:38:35.907152Z",
"updated_at": "2022-09-04T14:38:35.907162Z",
"structure_string": "Nb5 V3 S20\n1.0\n8.537149 -0.043933 4.116578\n5.938166 6.133762 4.116578\n-0.052097 -0.021918 10.138527\nNb V S\n5 3 20\ndirect\n0.330459 0.834455 0.862046 Nb\n0.834456 0.330459 0.862046 Nb\n0.166051 0.166051 0.140498 Nb\n0.666308 0.666308 0.141474 Nb\n0.801642 0.801642 0.592115 Nb\n0.304027 0.304027 0.592242 V\n0.694092 0.204089 0.403648 V\n0.204090 0.694092 0.403648 V\n0.979679 0.478210 0.253212 S\n0.310837 0.809767 0.137832 S\n0.809767 0.310837 0.137832 S\n0.959717 0.442069 0.587760 S\n0.686855 0.686854 0.869173 S\n0.442070 0.959717 0.587760 S\n0.478211 0.979679 0.253212 S\n0.189408 0.189408 0.863277 S\n0.521759 0.521759 0.747600 S\n0.616561 0.133099 0.662080 S\n0.883885 0.883884 0.326421 S\n0.378645 0.378645 0.336452 S\n0.046146 0.046146 0.411007 S\n0.133100 0.616561 0.662080 S\n0.036402 0.536494 0.022545 S\n0.536494 0.036402 0.022545 S\n0.462360 0.462360 0.978175 S\n0.961634 0.961633 0.980790 S\n0.019001 0.019000 0.749946 S\n0.546350 0.546350 0.412595 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nb-S-V",
"density": 3.905853210391302,
"density_atomic": 0.052326015202566856,
"volume": 535.1066747889195,
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"formula_full": "Nb5 V3 S20",
"formula_reduced": "Nb5V3S20",
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{
"id": "jvasp-117088",
"created_at": "2022-09-04T14:38:46.531452Z",
"updated_at": "2022-09-04T14:38:46.531474Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.08047122690751302,
"volume": 347.95045479026794,
"volume_molar": 7.483595058046465,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 66
}
]
}