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{
"id": "jvasp-46763",
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"structure_string": "Li2 Co3 Sn1 O8\n1.0\n5.760652 -0.042448 -0.030016\n2.843564 5.010095 -0.030016\n2.843564 1.641733 4.733569\nLi Co Sn O\n2 3 1 8\ndirect\n0.120499 0.120499 0.120499 Li\n0.494700 0.494699 0.494699 Li\n0.012831 0.498183 0.498183 Co\n0.498184 0.498183 0.012830 Co\n0.498183 0.012830 0.498183 Co\n0.888263 0.888262 0.888262 Sn\n0.265086 0.265086 0.265086 O\n0.247259 0.712656 0.247258 O\n0.247259 0.247258 0.712657 O\n0.712657 0.247259 0.247258 O\n0.301303 0.736727 0.736728 O\n0.736728 0.736728 0.301302 O\n0.736728 0.301303 0.736728 O\n0.740319 0.740318 0.740318 O\n",
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{
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"structure_string": "Li5 Ti2 Co5 O12\n1.0\n5.028144 0.007586 -0.001870\n-2.515833 -4.408964 0.010575\n-1.888921 0.059361 -9.548883\nLi Ti Co O\n5 2 5 12\ndirect\n0.332049 0.157523 0.993577 Li\n0.819828 0.148275 0.506137 Li\n0.176076 0.858579 0.503614 Li\n0.918208 0.835455 0.749995 Li\n0.687664 0.868234 0.996904 Li\n0.253422 0.505498 0.750068 Ti\n0.753262 0.506071 0.250120 Ti\n0.405345 0.818896 0.245502 Co\n0.499431 0.504993 0.499583 Co\n0.582794 0.165510 0.750015 Co\n0.100447 0.194361 0.254125 Co\n0.011651 0.515671 0.000705 Co\n0.524004 0.829423 0.633825 O\n0.228748 0.182411 0.633464 O\n0.479573 0.183031 0.369470 O\n0.118542 0.511550 0.377234 O\n0.613640 0.479423 0.864953 O\n0.308660 0.833497 0.866349 O\n0.955561 0.187827 0.866567 O\n0.026986 0.832564 0.128166 O\n0.389283 0.504158 0.122696 O\n0.711182 0.185903 0.131119 O\n0.863652 0.475907 0.635078 O\n0.797228 0.829641 0.370677 O\n",
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{
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"created_at": "2022-09-04T14:36:21.151196Z",
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"structure_string": "Ba6 In3 Ir3 O18\n1.0\n5.919936 -0.000000 0.000000\n-2.959968 5.126815 -0.000000\n0.000000 -0.000000 14.696456\nBa In Ir O\n6 3 3 18\ndirect\n0.333333 0.666666 0.403080 Ba\n0.666667 0.333333 0.906363 Ba\n0.000000 0.000000 0.247183 Ba\n0.000000 0.000000 0.752818 Ba\n0.666667 0.333333 0.596920 Ba\n0.333333 0.666666 0.093637 Ba\n0.666667 0.333333 0.348104 In\n0.333333 0.666666 0.651896 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666666 0.842660 Ir\n0.000000 0.000000 0.500000 Ir\n0.666667 0.333333 0.157341 Ir\n0.843169 0.156832 0.421178 O\n0.022855 0.511427 0.756961 O\n0.658834 0.829416 0.915615 O\n0.511428 0.488572 0.243039 O\n0.170582 0.829416 0.915615 O\n0.170583 0.341166 0.915615 O\n0.829418 0.170583 0.084385 O\n0.341166 0.170583 0.084385 O\n0.511428 0.022856 0.243039 O\n0.156831 0.843167 0.578822 O\n0.313664 0.156832 0.421178 O\n0.686336 0.843167 0.578822 O\n0.977145 0.488572 0.243039 O\n0.488572 0.977143 0.756961 O\n0.843168 0.686335 0.421178 O\n0.829417 0.658834 0.084385 O\n0.156832 0.313664 0.578822 O\n0.488572 0.511427 0.756961 O\n",
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{
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"structure_string": "Tl2 P2 Au2 Se6\n1.0\n6.457071 0.021304 -3.006107\n-3.881908 5.970305 -0.130952\n0.013797 -0.005308 8.348496\nTl P Au Se\n2 2 2 6\ndirect\n0.943195 0.285592 0.228788 Tl\n0.056804 0.714407 0.771212 Tl\n0.621676 0.030827 0.652504 P\n0.378324 0.969173 0.347497 P\n0.760275 0.760275 -0.000000 Au\n0.239725 0.239725 -0.000000 Au\n0.422825 0.764265 0.187090 Se\n0.518455 0.322601 0.327319 Se\n0.577175 0.235735 0.812910 Se\n0.481545 0.677398 0.672682 Se\n0.004717 0.808864 0.327319 Se\n0.995283 0.191136 0.672681 Se\n",
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{
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"structure_string": "Y2 Fe4 Si2 C2\n1.0\n5.560066 -0.011203 0.000000\n-4.290892 3.535917 0.000000\n0.000000 -0.000000 6.732878\nY Fe Si C\n2 4 2 2\ndirect\n0.550535 0.449468 0.250000 Y\n0.449468 0.550534 0.750000 Y\n0.835141 0.164861 0.062190 Fe\n0.164861 0.835141 0.937810 Fe\n0.164861 0.835141 0.562190 Fe\n0.835141 0.164861 0.437810 Fe\n0.270537 0.729465 0.250000 Si\n0.729466 0.270536 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Sr2 C4 S4 N4\n1.0\n5.960303 0.032115 0.123000\n2.275318 5.509007 0.123000\n0.016821 0.011317 8.040539\nSr C S N\n2 4 4 4\ndirect\n0.907904 0.092096 0.750000 Sr\n0.092096 0.907904 0.250000 Sr\n0.753255 0.486482 0.101618 C\n0.486482 0.753255 0.601618 C\n0.246745 0.513519 0.898382 C\n0.513518 0.246745 0.398382 C\n0.353645 0.237677 0.829604 S\n0.762323 0.646354 0.670396 S\n0.646354 0.762323 0.170396 S\n0.237677 0.353646 0.329604 S\n0.835356 0.283765 0.052642 N\n0.283765 0.835357 0.552642 N\n0.716235 0.164643 0.447358 N\n0.164643 0.716236 0.947358 N\n",
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{
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"created_at": "2022-09-04T14:36:05.751470Z",
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"structure_string": "V8 In8 Cu8 O40\n1.0\n6.218828 0.000000 0.000000\n0.000000 8.490461 -2.538691\n0.000000 0.010523 15.378040\nV In Cu O\n8 8 8 40\ndirect\n0.153483 0.069602 0.147621 V\n0.653483 0.930398 0.352379 V\n0.846517 0.930397 0.852379 V\n0.346517 0.069602 0.647621 V\n0.874064 0.323932 0.646825 V\n0.625937 0.323932 0.146825 V\n0.125936 0.676067 0.353175 V\n0.374064 0.676067 0.853175 V\n0.880726 0.624408 0.953173 In\n0.380726 0.375592 0.546827 In\n0.619274 0.624408 0.453173 In\n0.610413 0.296460 0.848144 In\n0.110413 0.703539 0.651855 In\n0.889587 0.296461 0.348145 In\n0.119274 0.375592 0.046827 In\n0.389587 0.703539 0.151856 In\n0.388426 0.286476 0.336222 Cu\n0.888426 0.713524 0.163778 Cu\n0.647361 0.933986 0.066192 Cu\n0.611575 0.713523 0.663778 Cu\n0.852640 0.933986 0.566192 Cu\n0.147361 0.066014 0.433808 Cu\n0.352639 0.066013 0.933808 Cu\n0.111574 0.286476 0.836222 Cu\n0.375963 0.721829 0.748530 O\n0.846577 0.766217 0.752624 O\n0.624038 0.278171 0.251470 O\n0.605411 0.370358 0.433783 O\n0.425021 0.028246 0.349269 O\n0.090679 0.447616 0.633986 O\n0.394589 0.629642 0.566217 O\n0.638085 0.420234 0.643390 O\n0.138085 0.579766 0.856610 O\n0.346577 0.233782 0.747376 O\n0.328277 0.286936 0.929484 O\n0.345909 0.137028 0.550573 O\n0.653423 0.766218 0.252624 O\n0.409321 0.447616 0.133986 O\n0.875695 0.055376 0.356672 O\n0.925021 0.971754 0.150731 O\n0.117515 0.849465 0.437664 O\n0.171723 0.286937 0.429484 O\n0.590679 0.552383 0.866014 O\n0.074980 0.028246 0.849269 O\n0.154091 0.137028 0.050573 O\n0.375694 0.944623 0.143328 O\n0.882485 0.150534 0.562336 O\n0.624306 0.055376 0.856672 O\n0.124306 0.944623 0.643328 O\n0.124037 0.721829 0.248530 O\n0.828277 0.713063 0.570516 O\n0.617516 0.150534 0.062336 O\n0.654091 0.862971 0.449427 O\n0.105411 0.629642 0.066217 O\n0.894590 0.370357 0.933783 O\n0.861916 0.420234 0.143390 O\n0.574980 0.971754 0.650731 O\n0.845909 0.862971 0.949427 O\n0.671723 0.713063 0.070516 O\n0.909321 0.552383 0.366014 O\n0.361916 0.579766 0.356610 O\n0.153423 0.233782 0.247376 O\n0.875963 0.278170 0.751470 O\n0.382485 0.849465 0.937664 O\n",
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"structure_string": "Li8 Co4 O4 F12\n1.0\n5.874013 0.000000 0.000000\n-0.000000 5.874013 0.000000\n-0.000000 -0.000000 8.075564\nLi Co O F\n8 4 4 12\ndirect\n0.259634 0.245727 0.625179 Li\n0.754272 0.259634 0.875178 Li\n0.508020 0.267220 0.245242 Li\n0.267220 0.491980 0.995241 Li\n0.732779 0.508020 0.495242 Li\n0.491980 0.732779 0.745241 Li\n0.245727 0.740365 0.375179 Li\n0.740365 0.754272 0.125179 Li\n0.243197 0.003290 0.995758 Co\n0.756803 0.996709 0.495759 Co\n0.996709 0.243197 0.245759 Co\n0.003290 0.756803 0.745759 Co\n0.203861 0.981468 0.774813 O\n0.981468 0.796138 0.524813 O\n0.018532 0.203861 0.024813 O\n0.796138 0.018532 0.274813 O\n0.285658 0.002040 0.238513 F\n0.997960 0.285658 0.488513 F\n0.494409 0.253206 0.004449 F\n0.527725 0.236690 0.491070 F\n0.236690 0.472275 0.241070 F\n0.746794 0.494409 0.254449 F\n0.253206 0.505590 0.754449 F\n0.763310 0.527725 0.741070 F\n0.505590 0.746794 0.504449 F\n0.472275 0.763310 -0.008930 F\n0.002040 0.714341 0.988512 F\n0.714341 0.997960 0.738512 F\n",
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{
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"structure_string": "Ba2 Sn4 H4 O8\n1.0\n7.251662 0.000000 -2.341831\n0.000000 5.823445 0.000000\n-0.011742 0.000000 7.269780\nBa Sn H O\n2 4 4 8\ndirect\n0.565876 0.504147 0.811877 Ba\n0.434124 0.004147 0.188123 Ba\n0.852256 0.504404 0.353618 Sn\n0.147744 0.004403 0.646382 Sn\n0.107120 0.504376 0.911955 Sn\n0.892880 0.004376 0.088045 Sn\n0.785351 0.004303 0.703154 H\n0.214649 0.504303 0.296846 H\n0.511852 0.504636 0.365417 H\n0.488148 0.004635 0.634583 H\n0.288494 0.504579 0.207497 O\n0.276555 0.253280 0.853820 O\n0.723445 0.753280 0.146180 O\n0.723365 0.255224 0.146498 O\n0.276635 0.755224 0.853502 O\n0.632970 0.505055 0.470202 O\n0.367030 0.005055 0.529799 O\n0.711506 0.004579 0.792503 O\n",
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"created_at": "2022-09-04T14:36:20.877700Z",
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"created_at": "2022-09-04T14:36:09.046741Z",
"updated_at": "2022-09-04T14:36:09.046765Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.744137 -0.000320 0.001565\n-2.872345 4.975047 0.000000\n-0.001545 -0.000892 5.005563\nTi H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.431460 0.568605 0.253063 H\n0.431459 0.862855 0.253063 H\n0.666881 0.333440 0.472856 H\n0.333122 0.666561 0.527144 H\n0.568543 0.137146 0.746937 H\n0.862841 0.431420 0.747200 H\n0.137162 0.568581 0.252801 H\n0.568543 0.431396 0.746937 H\n0.333295 0.666647 0.320650 N\n0.666708 0.333354 0.679351 N\n0.315482 0.157741 0.212563 F\n0.157878 0.842272 0.787641 F\n0.684520 0.842260 0.787438 F\n0.157877 0.315605 0.787641 F\n0.842125 0.157729 0.212359 F\n0.842126 0.684396 0.212359 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ti",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Ti",
"density": 2.2977842794666032,
"density_atomic": 0.11884692028282758,
"volume": 143.04114872765754,
"volume_molar": 5.067140777117933,
"formula_full": "Ti1 H8 N2 F6",
"formula_reduced": "TiH8(NF3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.392299795784313,
"spacegroup": 164
}
]
}