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{
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"structure_string": "Li4 V3 Cr3 W2 O16\n1.0\n5.861128 -0.001352 0.000286\n-2.929384 5.073737 0.017154\n-0.000131 0.017556 9.589778\nLi V Cr W O\n4 3 3 2 16\ndirect\n0.331564 0.663152 0.096264 Li\n0.001754 0.003533 0.007327 Li\n0.993778 0.987590 0.506856 Li\n0.664097 0.328212 0.599927 Li\n0.174387 0.348788 0.782016 V\n0.344310 0.165735 0.285780 V\n0.821410 0.165740 0.285778 V\n0.661863 0.832220 0.785667 Cr\n0.830869 0.661751 0.286609 Cr\n0.170339 0.832223 0.785670 Cr\n0.327321 0.654671 0.514726 W\n0.667290 0.334608 0.010213 W\n0.832324 0.664675 0.906909 O\n0.339874 0.173164 0.905550 O\n0.667099 0.334226 0.397688 O\n0.960253 0.483167 0.156595 O\n0.522894 0.483172 0.156601 O\n0.165725 0.331480 0.406088 O\n0.493868 0.525549 0.654969 O\n0.479873 0.959754 0.660006 O\n0.655737 0.828275 0.405271 O\n0.001761 0.003529 0.193027 O\n0.001158 0.002320 0.690346 O\n0.336148 0.672329 0.895794 O\n0.516591 0.033195 0.150682 O\n0.172515 0.828267 0.405273 O\n0.031657 0.525543 0.654978 O\n0.833266 0.173157 0.905550 O\n",
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{
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"structure_string": "Y2 Cr6 Se4 Cl2 O16\n1.0\n6.496835 0.000000 0.000000\n0.000000 7.004044 0.000000\n0.000000 0.000000 9.619688\nY Cr Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.731547 0.500000 Y\n0.500000 0.268452 0.000000 Y\n0.250000 0.000000 0.250000 Cr\n0.250000 0.000000 0.750000 Cr\n0.749999 0.000000 0.250000 Cr\n0.500000 0.789738 0.000000 Cr\n0.000000 0.210261 0.500000 Cr\n0.749999 0.000000 0.750000 Cr\n0.000000 0.415986 0.816883 Se\n0.500000 0.584014 0.683117 Se\n0.500000 0.584014 0.316883 Se\n0.000000 0.415986 0.183117 Se\n0.000000 0.852002 0.000000 Cl\n0.500000 0.147998 0.500000 Cl\n0.708557 0.738312 0.659250 O\n0.291442 0.738312 0.659250 O\n0.208558 0.261687 0.159250 O\n0.500000 -0.001450 0.863874 O\n0.000000 0.001450 0.636126 O\n0.791442 0.261687 0.159250 O\n0.708557 0.738312 0.340750 O\n0.000000 0.001450 0.363874 O\n0.791442 0.261687 0.840751 O\n0.208558 0.261687 0.840751 O\n0.291442 0.738312 0.340750 O\n0.500000 0.567459 0.865318 O\n0.000000 0.432540 0.365318 O\n0.500000 0.567459 0.134682 O\n0.500000 -0.001450 0.136126 O\n0.000000 0.432540 0.634683 O\n",
"nsites": 30,
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{
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"updated_at": "2022-09-04T14:38:32.360274Z",
"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.486825 0.000000 -0.000000\n0.000001 6.309788 -0.000000\n-0.000000 0.000000 6.405316\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702262 0.500000 H\n0.809197 0.525307 0.500000 H\n0.697727 0.272228 0.500000 H\n0.302274 0.272228 0.500000 H\n0.190804 0.525307 0.500000 H\n-0.000000 0.945495 0.000000 Pb\n0.500001 0.528902 0.500000 C\n0.500000 0.958708 0.000000 I\n-0.000000 0.444545 0.000000 I\n-0.000000 0.926676 0.500000 I\n0.679569 0.433430 0.500000 N\n0.320430 0.433430 0.500000 N\n",
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{
"id": "jvasp-26005",
"created_at": "2022-09-04T14:38:35.427338Z",
"updated_at": "2022-09-04T14:38:35.427360Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n6.479960 0.002749 -0.679921\n-0.755280 6.435795 -0.679921\n0.002444 0.002749 6.515533\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.806825 0.588755 0.949130 H\n0.411245 0.050870 0.193175 H\n0.050869 0.193174 0.411245 H\n0.193174 0.411245 0.050870 H\n0.675866 0.190629 0.819328 H\n0.190628 0.819328 0.675866 H\n0.819328 0.675866 0.190629 H\n0.324133 0.809371 0.180672 H\n0.809371 0.180672 0.324134 H\n0.180671 0.324134 0.809371 H\n0.588754 0.949130 0.806825 H\n0.949130 0.806825 0.588755 H\n0.694982 0.059391 0.878451 O\n0.878451 0.694982 0.059390 O\n0.305018 0.940609 0.121549 O\n0.940609 0.121549 0.305018 O\n0.121548 0.305018 0.940609 O\n0.059390 0.878451 0.694982 O\n0.656424 0.431075 0.741137 F\n0.431075 0.741137 0.656424 F\n0.741137 0.656424 0.431075 F\n0.343575 0.568924 0.258863 F\n0.568924 0.258863 0.343575 F\n0.258862 0.343575 0.568924 F\n",
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{
"id": "jvasp-44589",
"created_at": "2022-09-04T14:38:32.203402Z",
"updated_at": "2022-09-04T14:38:32.203431Z",
"structure_string": "Li4 Cr2 As2 C2 O14\n1.0\n0.000000 5.034169 -0.002836\n6.508050 0.000000 0.000000\n0.000000 -0.519804 -8.459558\nLi Cr As C O\n4 2 2 2 14\ndirect\n0.781496 0.491817 0.215933 Li\n0.781496 0.008183 0.215933 Li\n0.218505 0.508183 0.784068 Li\n0.218505 0.991817 0.784068 Li\n0.207051 0.250000 0.330956 Cr\n0.792950 0.750000 0.669045 Cr\n0.282153 0.750000 0.417132 As\n0.717848 0.250000 0.582868 As\n0.279105 0.250000 0.048350 C\n0.720896 0.750000 0.951650 C\n0.524605 0.750000 0.841042 O\n0.829127 0.046100 0.694501 O\n0.829127 0.453900 0.694501 O\n0.161663 0.750000 0.603710 O\n0.375185 0.250000 0.549756 O\n0.624816 0.750000 0.450244 O\n0.043197 0.250000 0.106824 O\n0.170874 0.546100 0.305500 O\n0.170874 0.953900 0.305500 O\n0.475396 0.250000 0.158958 O\n0.956804 0.750000 0.893176 O\n0.686206 0.750000 0.097663 O\n0.838338 0.250000 0.396290 O\n0.313795 0.250000 0.902338 O\n",
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{
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"created_at": "2022-09-04T14:38:31.881178Z",
"updated_at": "2022-09-04T14:38:31.881197Z",
"structure_string": "K2 Fe1 Co1 C6 N6\n1.0\n6.147175 -0.000000 3.549073\n2.049059 5.795612 3.549073\n-0.000000 -0.000000 7.098146\nK Fe Co C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.187206 0.812794 0.187205 C\n0.812794 0.187206 0.812795 C\n0.187206 0.812794 0.812795 C\n0.812794 0.812794 0.187205 C\n0.812794 0.187206 0.187206 C\n0.187206 0.187206 0.812795 C\n0.695640 0.695640 0.304359 N\n0.304359 0.695640 0.695641 N\n0.695640 0.304359 0.695641 N\n0.304359 0.695640 0.304359 N\n0.695640 0.304359 0.304359 N\n0.304359 0.304359 0.695641 N\n",
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{
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"created_at": "2022-09-04T14:38:32.091648Z",
"updated_at": "2022-09-04T14:38:32.091684Z",
"structure_string": "Na2 Cr2 C2 S2 O14\n1.0\n6.279620 -0.000000 0.000000\n0.000000 4.803628 -0.058555\n-0.000000 -0.455336 9.038945\nNa Cr C S O\n2 2 2 2 14\ndirect\n0.608119 0.973030 0.888606 Na\n0.108119 0.026969 0.111394 Na\n0.242195 0.259909 0.664656 Cr\n0.742195 0.740090 0.335344 Cr\n0.234763 0.443043 0.917469 C\n0.734763 0.556956 0.082531 C\n0.743777 0.292797 0.578649 S\n0.243777 0.707203 0.421351 S\n0.748077 0.408386 0.199633 O\n0.427856 0.762872 0.325130 O\n0.056652 0.772037 0.328314 O\n0.745716 0.121213 0.438936 O\n0.238597 0.408291 0.458180 O\n0.738597 0.591709 0.541820 O\n0.248077 0.591614 0.800367 O\n0.556652 0.227962 0.671686 O\n0.927856 0.237128 0.674870 O\n0.745299 0.830508 0.122771 O\n0.245299 0.169492 0.877229 O\n0.711099 0.464635 0.952088 O\n0.245716 0.878787 0.561064 O\n0.211099 0.535364 0.047912 O\n",
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{
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"created_at": "2022-09-04T14:38:41.429359Z",
"updated_at": "2022-09-04T14:38:41.429392Z",
"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
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"created_at": "2022-09-04T14:38:36.252175Z",
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"structure_string": "Y2 Sn6 Se4 Cl2 O16\n1.0\n7.126600 0.000000 0.000000\n0.000000 7.399157 0.000000\n0.000000 0.000000 10.458472\nY Sn Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.678603 0.000000 Y\n0.000000 0.321398 0.500000 Y\n0.750000 0.000000 0.750000 Sn\n0.750000 0.000000 0.250000 Sn\n0.250000 0.000000 0.750000 Sn\n0.000000 0.833484 0.500000 Sn\n0.500000 0.166517 0.000000 Sn\n0.250000 0.000000 0.250000 Sn\n0.500000 0.438699 0.318632 Se\n0.000000 0.561301 0.181368 Se\n0.000000 0.561301 0.818632 Se\n0.500000 0.438699 0.681368 Se\n0.500000 0.879822 0.500000 Cl\n0.000000 0.120178 0.000000 Cl\n0.190538 0.701055 0.151236 O\n0.809462 0.701055 0.151236 O\n0.690538 0.298945 0.651236 O\n0.000000 0.071723 0.375628 O\n0.500000 0.928278 0.124372 O\n0.309462 0.298945 0.651236 O\n0.190538 0.701055 0.848763 O\n0.500000 0.928278 0.875628 O\n0.309462 0.298945 0.348764 O\n0.690538 0.298945 0.348764 O\n0.809462 0.701055 0.848763 O\n0.000000 0.559927 0.349647 O\n0.500000 0.440074 0.849647 O\n0.000000 0.559927 0.650353 O\n0.000000 0.071723 0.624372 O\n0.500000 0.440074 0.150353 O\n",
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{
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"updated_at": "2022-09-04T14:38:32.399024Z",
"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n5.753933 0.000000 -1.569377\n0.000000 6.836977 0.000000\n-0.032470 0.000000 11.213694\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.263670 0.703701 0.527340 K\n0.736329 0.203701 0.472659 K\n0.900366 0.836938 0.800733 Hg\n0.559539 0.732560 0.119078 Hg\n0.099633 0.336938 0.199267 Hg\n0.440461 0.232560 0.880922 Hg\n0.669030 0.654639 0.338061 S\n0.330970 0.154639 0.661939 S\n0.446766 0.751528 0.893531 Cl\n0.962671 0.119319 0.925342 Cl\n0.037328 0.619319 0.074657 Cl\n0.553234 0.251528 0.106468 Cl\n0.844079 0.546177 0.688159 Cl\n0.155921 0.046177 0.311840 Cl\n0.705788 0.833846 0.411575 O\n0.116365 0.035797 0.641871 O\n0.294212 0.333845 0.588425 O\n0.883634 0.535797 0.358129 O\n0.474494 0.535797 0.358129 O\n0.525505 0.035797 0.641870 O\n",
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{
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"created_at": "2022-09-04T14:38:41.176564Z",
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"structure_string": "Yb2 Co1 Te2 S2 O14\n1.0\n5.016057 0.098694 -1.732817\n-1.440607 6.845123 -2.886135\n-0.142580 0.023297 7.925200\nYb Co Te S O\n2 1 2 2 14\ndirect\n0.136908 0.245775 0.512530 Yb\n0.863092 0.754225 0.487469 Yb\n0.500000 0.500000 -0.000001 Co\n0.107327 0.769510 0.142731 Te\n0.892673 0.230489 0.857268 Te\n0.565781 0.249577 0.248446 S\n0.434219 0.750423 0.751553 S\n0.552826 0.324143 0.779782 O\n0.447173 0.675857 0.220216 O\n0.119331 0.447276 0.852375 O\n0.880669 0.552723 0.147624 O\n0.568599 0.706327 0.934231 O\n0.431401 0.293673 0.065768 O\n0.724481 0.427967 0.425183 O\n0.750593 0.115504 0.205387 O\n0.149505 0.913295 0.402470 O\n0.275519 0.572032 0.574816 O\n0.668394 0.837702 0.730331 O\n0.331606 0.162298 0.269668 O\n0.249407 0.884496 0.794612 O\n0.850495 0.086705 0.597529 O\n",
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"formula_full": "Yb2 Co1 Te2 S2 O14",
"formula_reduced": "Yb2CoTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy_above_hull": 2.3925017539682543,
"spacegroup": 2
},
{
"id": "jvasp-46701",
"created_at": "2022-09-04T14:38:33.313569Z",
"updated_at": "2022-09-04T14:38:33.313596Z",
"structure_string": "Li4 V3 Ni3 Sb2 O16\n1.0\n5.840201 -0.000217 0.001083\n-2.919994 5.087607 0.009213\n-0.001800 -0.074620 9.690303\nLi V Ni Sb O\n4 3 3 2 16\ndirect\n0.339464 0.678955 0.104712 Li\n-0.000520 -0.001023 0.011852 Li\n0.997332 0.994686 0.508706 Li\n0.667668 0.335331 0.595023 Li\n0.173972 0.819939 0.784066 V\n0.645934 0.819928 0.784076 V\n0.825137 0.650301 0.278239 V\n0.343976 0.176164 0.287360 Ni\n0.832167 0.176166 0.287359 Ni\n0.172346 0.344713 0.788642 Ni\n0.329556 0.659129 0.503939 Sb\n0.661432 0.322884 0.011321 Sb\n0.831735 0.663498 0.898008 O\n0.322586 0.151434 0.903599 O\n0.682871 0.365761 0.395009 O\n0.971465 0.499343 0.150989 O\n0.527851 0.499339 0.150986 O\n0.157965 0.315946 0.409557 O\n0.493609 0.529494 0.656979 O\n0.483392 0.966797 0.655037 O\n0.669475 0.827720 0.402578 O\n0.991225 0.982473 0.200352 O\n0.991983 0.983991 0.700263 O\n0.343740 0.687518 0.902062 O\n0.520420 0.040867 0.158267 O\n0.158224 0.827720 0.402581 O\n0.035874 0.529494 0.656980 O\n0.828825 0.151430 0.903600 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb-V",
"density": 4.937849474931305,
"density_atomic": 0.09724833142973603,
"volume": 287.92267783258154,
"volume_molar": 6.192538906799778,
"formula_full": "Li4 V3 Ni3 Sb2 O16",
"formula_reduced": "Li4V3Ni3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.717041714285714,
"spacegroup": 8
}
]
}