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{
"id": "jvasp-12637",
"created_at": "2022-09-04T14:37:19.349333Z",
"updated_at": "2022-09-04T14:37:19.349360Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n6.579690 0.000000 -0.000000\n0.000000 6.579690 0.000000\n-0.000000 -0.000000 4.859335\nFe Mo Cl O\n2 2 2 8\ndirect\n0.500000 0.000000 0.234805 Fe\n0.000000 0.500000 0.765196 Fe\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.720835 Cl\n0.000000 0.500000 0.279166 Cl\n0.500000 0.717735 0.219006 O\n0.500000 0.282265 0.219006 O\n0.782265 0.000000 0.219006 O\n0.217735 0.000000 0.219006 O\n0.717735 0.500000 0.780995 O\n0.000000 0.782265 0.780995 O\n0.282265 0.500000 0.780995 O\n0.000000 0.217735 0.780995 O\n",
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{
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"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.401245 0.030313 0.024279\n-1.000257 -5.053227 0.003025\n-1.735254 0.297251 -7.093364\nLi Ni P O\n2 2 2 8\ndirect\n0.737546 0.704171 0.984005 Li\n0.262453 0.295830 0.015994 Li\n0.974881 0.755503 0.597902 Ni\n0.025117 0.244498 0.402096 Ni\n0.355262 0.816392 0.263091 P\n0.644737 0.183609 0.736907 P\n0.165108 0.623303 0.382443 O\n0.299153 0.086846 0.611895 O\n0.643864 0.329667 0.918218 O\n0.198425 0.060494 0.211452 O\n0.801574 0.939507 0.788547 O\n0.356135 0.670334 0.081780 O\n0.700845 0.913155 0.388103 O\n0.834891 0.376698 0.617556 O\n",
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"formula_full": "Li2 Ni2 P2 O8",
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{
"id": "jvasp-42694",
"created_at": "2022-09-04T14:37:09.103385Z",
"updated_at": "2022-09-04T14:37:09.103405Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.708685 0.000000 0.000000\n0.000000 6.062744 0.000000\n0.000000 0.000000 10.043310\nLi Cr Si O\n4 4 4 16\ndirect\n0.022474 0.006534 0.216246 Li\n0.477527 0.006534 0.716246 Li\n0.522474 0.506534 0.283754 Li\n0.977527 0.506534 0.783754 Li\n-0.000000 0.256527 0.499999 Cr\n0.500000 0.256527 -0.000001 Cr\n0.500000 0.756527 0.000001 Cr\n0.000000 0.756527 0.500001 Cr\n0.921835 0.006528 0.907669 Si\n0.578166 0.006528 0.407669 Si\n0.421835 0.506528 0.592331 Si\n0.078166 0.506528 0.092331 Si\n0.778407 0.232443 0.848820 O\n0.770978 0.506527 0.582395 O\n0.729023 0.506527 0.082395 O\n0.721595 0.232443 0.348820 O\n0.721595 0.780609 0.348823 O\n0.750569 0.006529 0.558380 O\n0.249432 0.506529 0.441620 O\n0.221595 0.280610 0.151177 O\n0.278406 0.732442 0.651180 O\n0.270978 0.006527 0.917605 O\n0.229023 0.006527 0.417605 O\n0.221594 0.732442 0.151180 O\n0.778406 0.780609 0.848823 O\n0.250568 0.506529 0.941620 O\n0.278406 0.280610 0.651177 O\n0.749433 0.006529 0.058380 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09765900490838235,
"volume": 286.71191178189736,
"volume_molar": 6.166498179711744,
"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-47661",
"created_at": "2022-09-04T14:37:18.919380Z",
"updated_at": "2022-09-04T14:37:18.919406Z",
"structure_string": "Li4 Co4 Sn4 O16\n1.0\n6.047705 0.000000 0.000000\n0.000000 6.047705 -0.000000\n-0.000000 0.000000 8.540879\nLi Co Sn O\n4 4 4 16\ndirect\n0.000000 0.203021 0.000000 Li\n0.000000 0.796980 0.500000 Li\n0.203021 0.000000 0.250000 Li\n0.796980 0.000000 0.750000 Li\n0.253637 0.253637 0.625000 Co\n0.253637 0.746364 0.875000 Co\n0.746364 0.253637 0.375000 Co\n0.746364 0.746364 0.125000 Co\n0.776527 0.500000 0.750000 Sn\n0.500000 0.776527 0.500000 Sn\n0.500000 0.223474 0.000000 Sn\n0.223474 0.500000 0.250000 Sn\n0.747806 0.006769 0.502381 O\n0.747806 0.993232 -0.002381 O\n0.743004 0.482077 0.994722 O\n0.743004 0.517923 0.505278 O\n0.517923 0.743004 0.744722 O\n0.517923 0.256997 0.755278 O\n0.482077 0.743004 0.255278 O\n0.993232 0.747806 0.252381 O\n0.256997 0.517923 0.494722 O\n0.256997 0.482077 0.005278 O\n0.252195 0.006769 0.497619 O\n0.252195 0.993232 0.002381 O\n0.006769 0.252195 0.752381 O\n0.993232 0.252195 0.247619 O\n0.482077 0.256997 0.244722 O\n0.006769 0.747806 0.747619 O\n",
"nsites": 28,
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"density_atomic": 0.08963430695212536,
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"formula_full": "Li4 Co4 Sn4 O16",
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{
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"created_at": "2022-09-04T14:37:18.540870Z",
"updated_at": "2022-09-04T14:37:18.540901Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n4.989313 0.000000 0.000000\n0.000000 6.654800 0.000000\n0.000000 0.000000 10.070353\nLi Zn P O\n4 4 4 16\ndirect\n0.180027 0.712830 0.654833 Li\n0.680027 0.212830 0.845166 Li\n0.819972 0.212830 0.345166 Li\n0.319973 0.712830 0.154833 Li\n0.820051 0.713472 0.344028 Zn\n0.179948 0.213472 0.655971 Zn\n0.679948 0.713472 0.844028 Zn\n0.320051 0.213472 0.155972 Zn\n0.678953 0.463132 0.592208 P\n0.178954 0.963132 0.907791 P\n0.321046 0.963132 0.407791 P\n0.821046 0.463132 0.092209 P\n0.629824 0.964079 0.387841 O\n0.744437 0.462638 0.943198 O\n0.702950 0.654277 0.158532 O\n0.255563 0.962638 0.056802 O\n0.870175 0.964079 0.887841 O\n0.370175 0.464079 0.612159 O\n0.791444 0.270573 0.659607 O\n0.297049 0.154277 0.841468 O\n0.129825 0.464079 0.112159 O\n0.755562 0.462638 0.443198 O\n0.797049 0.654277 0.658532 O\n0.708555 0.270573 0.159607 O\n0.244437 0.962638 0.556801 O\n0.208556 0.770573 0.340393 O\n0.202950 0.154277 0.341468 O\n0.291444 0.770573 0.840393 O\n",
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"density_atomic": 0.08374089134122051,
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},
{
"id": "jvasp-10210",
"created_at": "2022-09-04T14:37:29.888563Z",
"updated_at": "2022-09-04T14:37:29.888573Z",
"structure_string": "Na2 Hg2 P2 O8\n1.0\n5.572566 -0.011736 0.000000\n-2.446815 5.006669 -0.000000\n0.000000 0.000000 6.516307\nNa Hg P O\n2 2 2 8\ndirect\n0.500001 0.500000 0.000000 Na\n0.500001 0.500000 0.500000 Na\n0.806570 0.193430 0.250000 Hg\n0.193431 0.806570 0.750000 Hg\n0.139685 0.860316 0.250000 P\n0.860316 0.139684 0.750000 P\n0.737179 0.831995 0.750000 O\n0.262823 0.168005 0.250000 O\n0.831996 0.737177 0.250000 O\n0.168005 0.262822 0.750000 O\n0.752592 0.247408 0.934627 O\n0.247409 0.752592 0.434626 O\n0.752592 0.247408 0.565374 O\n0.247409 0.752592 0.065374 O\n",
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],
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"formula_full": "Na2 Hg2 P2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-46810",
"created_at": "2022-09-04T14:38:00.345188Z",
"updated_at": "2022-09-04T14:38:00.345211Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n0.000000 5.556582 -0.000000\n2.858245 -2.778291 3.950957\n5.716490 0.000000 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.369641 0.239280 0.380359 P\n0.630359 0.760721 0.619641 P\n0.260849 0.021698 0.263656 O\n0.739151 0.978303 0.285356 O\n0.260648 0.478590 0.260705 O\n0.717941 0.478590 0.260705 O\n0.260849 0.021698 0.714644 O\n0.739151 0.978303 0.736345 O\n0.282059 0.521411 0.739295 O\n0.739352 0.521411 0.739295 O\n",
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"volume": 125.49877276404438,
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{
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"created_at": "2022-09-04T14:37:46.393527Z",
"updated_at": "2022-09-04T14:37:46.393550Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n4.931920 0.000000 0.000000\n-0.000000 6.162467 0.000000\n0.000000 0.000000 10.478681\nLi Mn V O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.977085 0.250000 0.728616 Mn\n0.522915 0.250000 0.228616 Mn\n0.477085 0.750000 0.771384 Mn\n0.022915 0.750000 0.271384 Mn\n0.574641 0.750000 0.088977 V\n0.925360 0.750000 0.588977 V\n0.074641 0.250000 0.411023 V\n0.425360 0.250000 0.911022 V\n0.220497 0.750000 0.093990 O\n0.279503 0.750000 0.593990 O\n0.709639 0.750000 0.936083 O\n0.790361 0.750000 0.436083 O\n0.775078 0.526079 0.664034 O\n0.724922 0.526079 0.164034 O\n0.224922 0.473922 0.335966 O\n0.224922 0.026079 0.335966 O\n0.290361 0.250000 0.063917 O\n0.720497 0.250000 0.406009 O\n0.779503 0.250000 0.906009 O\n0.209639 0.250000 0.563917 O\n0.775078 0.973922 0.664034 O\n0.275078 0.026079 0.835966 O\n0.275078 0.473922 0.835966 O\n0.724922 0.973922 0.164034 O\n",
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{
"id": "jvasp-101368",
"created_at": "2022-09-04T14:37:46.986544Z",
"updated_at": "2022-09-04T14:37:46.986578Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n5.180137 -0.000000 -0.000000\n-2.590068 4.486131 -0.000000\n-0.000000 0.000000 8.835129\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.752241 K\n0.000000 0.000000 0.252241 K\n0.333333 0.666667 0.059350 Al\n0.666667 0.333333 0.559350 Al\n0.666667 0.333333 0.942054 Si\n0.333333 0.666667 0.442054 Si\n0.666667 0.333333 0.757308 O\n0.333333 0.666667 0.257308 O\n0.372794 0.387673 0.500016 O\n0.612327 0.985121 0.500016 O\n0.014878 0.627206 0.500016 O\n0.387673 0.372794 0.000016 O\n0.627206 0.014879 0.000016 O\n0.985122 0.612327 0.000016 O\n",
"nsites": 14,
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"density_atomic": 0.06818705657055764,
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"spacegroup": 159
},
{
"id": "jvasp-58324",
"created_at": "2022-09-04T14:37:37.993661Z",
"updated_at": "2022-09-04T14:37:37.993678Z",
"structure_string": "K2 Li2 S2 O8\n1.0\n5.075636 0.000000 0.054462\n2.537818 4.469259 0.027231\n-0.044531 0.000000 8.677431\nK Li S O\n2 2 2 8\ndirect\n0.960990 0.008686 0.494388 K\n0.969676 0.991314 0.994388 K\n0.632703 0.664452 0.308572 Li\n0.297155 0.335548 0.808572 Li\n0.298232 0.334009 0.197727 S\n0.632242 0.665991 0.697727 S\n0.013017 0.336755 0.240120 O\n0.349773 0.663245 0.740120 O\n0.562859 0.055295 0.254450 O\n0.618155 0.944705 0.754450 O\n0.663629 0.654920 0.527422 O\n0.318548 0.345080 0.027423 O\n0.898168 0.400697 0.764319 O\n0.298864 0.599303 0.264319 O\n",
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"volume": 196.85256367376184,
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"formula_full": "K2 Li2 S2 O8",
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{
"id": "jvasp-51974",
"created_at": "2022-09-04T14:37:37.024337Z",
"updated_at": "2022-09-04T14:37:37.024363Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n5.203492 0.000000 0.000000\n0.000000 6.798789 0.000000\n0.000000 0.000000 9.124987\nCa Mg Si O\n4 4 4 16\ndirect\n0.023107 0.750000 0.355001 Ca\n0.976893 0.250000 0.644999 Ca\n0.523106 0.250000 0.144999 Ca\n0.476893 0.750000 0.855001 Ca\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.968841 0.750000 0.680708 Si\n0.531159 0.750000 0.180708 Si\n0.468841 0.250000 0.819292 Si\n0.031159 0.250000 0.319292 Si\n0.313996 0.441842 0.881821 O\n0.441883 0.250000 0.638096 O\n0.058117 0.250000 0.138096 O\n0.313996 0.058158 0.881821 O\n0.813996 0.941842 0.618180 O\n0.941882 0.750000 0.861904 O\n0.269206 0.750000 0.620405 O\n0.186004 0.441842 0.381821 O\n0.769206 0.250000 0.879596 O\n0.686003 0.558158 0.118179 O\n0.186004 0.058158 0.381821 O\n0.230794 0.750000 0.120404 O\n0.686003 0.941842 0.118179 O\n0.730794 0.250000 0.379596 O\n0.813996 0.558158 0.618180 O\n0.558117 0.750000 0.361904 O\n",
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],
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"volume": 322.81871815531633,
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"formula_full": "Ca4 Mg4 Si4 O16",
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{
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"created_at": "2022-09-04T14:37:56.325315Z",
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"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.042254 0.000000 0.000000\n0.000000 9.396972 0.000000\n0.000000 0.000000 12.512297\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.636659 0.090488 Rb\n0.250000 0.863341 0.590489 Rb\n0.750000 0.136659 0.409512 Rb\n0.250000 0.363341 0.909512 Rb\n0.750000 0.978589 0.825485 Ba\n0.250000 0.521410 0.325485 Ba\n0.750000 0.478590 0.674515 Ba\n0.250000 0.021410 0.174515 Ba\n0.250000 0.268795 0.578803 Ta\n0.750000 0.231205 0.078803 Ta\n0.250000 0.768795 0.921197 Ta\n0.750000 0.731205 0.421197 Ta\n0.489700 0.318879 0.162179 S\n0.510300 0.181121 0.662179 S\n0.989699 0.181121 0.662179 S\n0.010300 0.318879 0.162179 S\n0.510300 0.681120 0.837821 S\n0.489700 0.818879 0.337821 S\n0.250000 0.011825 0.912711 S\n0.250000 0.693639 0.094638 S\n0.250000 0.511825 0.587290 S\n0.750000 0.988175 0.087290 S\n0.250000 0.193639 0.405362 S\n0.750000 0.306361 0.905362 S\n0.989699 0.681120 0.837821 S\n0.750000 0.806361 0.594638 S\n0.750000 0.488175 0.412711 S\n0.010300 0.818879 0.337821 S\n",
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"elements": [
"Rb",
"Ba",
"Ta",
"S"
],
"chemical_system": "Ba-Rb-S-Ta",
"density": 4.267624958871265,
"density_atomic": 0.0338159325728686,
"volume": 828.0120602814641,
"volume_molar": 17.808589921402078,
"formula_full": "Rb4 Ba4 Ta4 S16",
"formula_reduced": "RbBaTaS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.9049335957142857,
"spacegroup": 62
}
]
}