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{
"id": "jvasp-119642",
"created_at": "2022-09-04T14:38:52.090522Z",
"updated_at": "2022-09-04T14:38:52.090550Z",
"structure_string": "Zr2 V2 Cu2 S8\n1.0\n6.265306 -0.011807 -3.511659\n-2.140657 5.858715 -3.560758\n0.028583 0.011807 7.182270\nZr V Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.382785 0.632786 0.750000 Cu\n0.617215 0.367215 0.250000 Cu\n0.244017 0.745146 0.001128 S\n0.244017 0.242890 0.498872 S\n0.224555 0.745855 0.478701 S\n0.767153 0.745855 0.021299 S\n0.755983 0.254855 -0.001128 S\n0.755983 0.757111 0.501128 S\n0.775445 0.254146 0.521299 S\n0.232846 0.254146 0.978701 S\n",
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{
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"structure_string": "Li4 Fe2 F8\n1.0\n4.981479 -0.030255 -0.000000\n-4.172654 2.721215 0.000000\n0.000000 0.000000 9.798950\nLi Fe F\n4 2 8\ndirect\n0.623773 0.376226 0.063152 Li\n0.623773 0.376226 0.436848 Li\n0.376228 0.623774 0.563152 Li\n0.376228 0.623774 0.936848 Li\n0.875750 0.124248 0.250000 Fe\n0.124251 0.875752 0.750000 Fe\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.536069 0.463932 0.250000 F\n0.726358 0.273641 0.618532 F\n0.726358 0.273641 0.881468 F\n0.463932 0.536069 0.750000 F\n0.273643 0.726359 0.118532 F\n0.273643 0.726359 0.381468 F\n",
"nsites": 14,
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"volume": 131.59433005279027,
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"formula_full": "Li4 Fe2 F8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-119719",
"created_at": "2022-09-04T14:38:53.614407Z",
"updated_at": "2022-09-04T14:38:53.614424Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.963404 -0.006880 0.019671\n0.070327 5.402446 0.067525\n0.001736 0.014903 6.176528\nLi Fe Si O\n3 2 2 8\ndirect\n0.511202 0.663008 0.252256 Li\n0.506998 0.668030 0.751249 Li\n-0.000846 0.331930 0.748808 Li\n0.008724 0.827671 0.007778 Fe\n0.499411 0.174662 0.490352 Fe\n0.492282 0.167431 0.995357 Si\n0.004771 0.836160 0.505105 Si\n0.614606 0.877682 0.999458 O\n0.163795 0.148813 0.980843 O\n0.579736 0.316506 0.212860 O\n0.121400 0.705235 0.285180 O\n0.116777 0.119705 0.520051 O\n0.670262 0.839113 0.501312 O\n0.102935 0.677728 0.725665 O\n0.602033 0.315390 0.774190 O\n",
"nsites": 15,
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"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
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"spacegroup": 1
},
{
"id": "jvasp-112839",
"created_at": "2022-09-04T14:38:44.262483Z",
"updated_at": "2022-09-04T14:38:44.262499Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n5.015043 -0.010976 -2.755432\n-1.641579 4.749159 -2.896324\n-0.035400 -0.093582 5.798517\nLi Mn Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500001 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.000000 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Ni\n0.726654 0.750570 0.976135 O\n0.242506 0.748923 0.966123 O\n0.242496 0.276431 0.493617 O\n0.742166 0.261970 0.480262 O\n0.257833 0.738030 0.519739 O\n0.757503 0.723569 0.506385 O\n0.757493 0.251077 0.033878 O\n0.273345 0.249430 0.023866 O\n",
"nsites": 15,
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"density_atomic": 0.1104946226135333,
"volume": 135.75321264695475,
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"formula_full": "Li3 Mn3 Ni1 O8",
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"formula_anonymous": "AB3C3D8",
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{
"id": "jvasp-119707",
"created_at": "2022-09-04T14:38:52.495912Z",
"updated_at": "2022-09-04T14:38:52.495935Z",
"structure_string": "La1 Mo6 Se8\n1.0\n6.840362 0.003199 0.165950\n0.162051 6.838443 0.165950\n0.003274 0.003199 6.842373\nLa Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.761030 0.438433 0.576616 Mo\n0.438432 0.576616 0.761030 Mo\n0.576616 0.761030 0.438433 Mo\n0.423383 0.238970 0.561567 Mo\n0.561567 0.423384 0.238969 Mo\n0.238969 0.561567 0.423384 Mo\n0.622161 0.246265 0.880694 Se\n0.880694 0.622163 0.246264 Se\n0.757605 0.757606 0.757606 Se\n0.246264 0.880695 0.622163 Se\n0.753735 0.119305 0.377837 Se\n0.242394 0.242394 0.242394 Se\n0.119305 0.377837 0.753735 Se\n0.377838 0.753735 0.119305 Se\n",
"nsites": 15,
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],
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"density": 6.984551131250066,
"density_atomic": 0.04686653648627764,
"volume": 320.05778802092505,
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"formula_full": "La1 Mo6 Se8",
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},
{
"id": "jvasp-116481",
"created_at": "2022-09-04T14:38:51.016990Z",
"updated_at": "2022-09-04T14:38:51.017011Z",
"structure_string": "Rb1 Hg3 N1 Cl8 O2\n1.0\n10.213231 0.017539 2.568568\n9.382160 4.035527 2.568568\n-0.433244 -0.089611 8.961030\nRb Hg N Cl O\n1 3 1 8 2\ndirect\n0.519719 0.519720 0.793517 Rb\n0.031245 0.031245 0.314972 Hg\n0.856530 0.856532 0.192170 Hg\n0.205300 0.205301 0.448228 Hg\n0.694843 0.694845 0.024360 N\n0.249815 0.249816 0.165670 Cl\n0.803991 0.803993 0.464673 Cl\n0.158918 0.158918 0.720181 Cl\n0.875570 0.875572 0.909652 Cl\n0.614713 0.614715 0.408804 Cl\n0.091552 0.091552 0.054193 Cl\n0.446462 0.446463 0.183539 Cl\n0.961909 0.961911 0.560692 Cl\n0.317881 0.317882 0.813079 O\n0.721842 0.721844 0.902673 O\n",
"nsites": 15,
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"elements": [
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"N",
"Cl",
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],
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"density": 4.532725446154264,
"density_atomic": 0.04026588917640671,
"volume": 372.52374917847493,
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"formula_full": "Rb1 Hg3 N1 Cl8 O2",
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"spacegroup": 8
},
{
"id": "jvasp-111840",
"created_at": "2022-09-04T14:38:53.157201Z",
"updated_at": "2022-09-04T14:38:53.157220Z",
"structure_string": "Li1 V4 O10\n1.0\n6.660935 0.020997 -0.372197\n1.461204 6.462148 -0.121451\n0.260194 -0.056439 4.503215\nLi V O\n1 4 10\ndirect\n0.500000 0.500000 -0.000000 Li\n0.206472 0.712509 0.589199 V\n0.793528 0.287491 0.410801 V\n0.675789 0.813813 0.407749 V\n0.324210 0.186187 0.592251 V\n0.949263 0.797592 0.493831 O\n0.050736 0.202409 0.506169 O\n0.377618 0.886635 0.501038 O\n0.622382 0.113365 0.498963 O\n0.227160 0.695884 0.952059 O\n0.772840 0.304116 0.047941 O\n0.666886 0.786938 0.050103 O\n0.333113 0.213063 0.949897 O\n0.312441 0.457637 0.464137 O\n0.687558 0.542364 0.535864 O\n",
"nsites": 15,
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],
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"formula_full": "Li1 V4 O10",
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"spacegroup": 2
},
{
"id": "jvasp-111978",
"created_at": "2022-09-04T14:38:53.042340Z",
"updated_at": "2022-09-04T14:38:53.042352Z",
"structure_string": "Li3 Fe3 F9\n1.0\n5.097698 0.010355 0.006427\n2.532748 4.416828 0.003191\n-0.006198 -0.011574 7.570546\nLi Fe F\n3 3 9\ndirect\n0.999833 0.001167 0.655934 Li\n0.000619 0.999910 0.343960 Li\n0.668719 0.665120 0.261527 Li\n0.334239 0.332602 0.347706 Fe\n0.003603 -0.004158 0.994848 Fe\n0.667631 0.666913 0.677915 Fe\n0.978283 0.688108 0.490377 F\n0.307066 0.686392 0.191040 F\n0.008855 0.303830 0.190394 F\n0.333790 0.978582 0.490833 F\n0.312345 0.712173 0.812137 F\n0.688731 0.006563 0.190950 F\n0.713882 0.974260 0.814344 F\n0.689082 0.333421 0.490509 F\n0.972909 0.312131 0.814450 F\n",
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"formula_full": "Li3 Fe3 F9",
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},
{
"id": "jvasp-117048",
"created_at": "2022-09-04T14:38:47.278946Z",
"updated_at": "2022-09-04T14:38:47.278963Z",
"structure_string": "Li6 Mn3 N6\n1.0\n6.352746 -0.004965 0.331126\n10.650784 4.673099 -0.000000\n0.008414 -0.019178 4.934984\nLi Mn N\n6 3 6\ndirect\n0.706855 0.961816 0.814702 Li\n0.706856 0.331327 0.814702 Li\n0.293146 0.038182 0.185298 Li\n0.293145 0.668672 0.185298 Li\n0.183016 0.908492 0.717048 Li\n0.816985 0.091507 0.282952 Li\n-0.000001 0.500000 0.000000 Mn\n-0.000000 0.404177 0.500000 Mn\n-0.000001 0.595823 0.500000 Mn\n0.597659 0.844944 0.793060 N\n0.597660 0.557394 0.793060 N\n0.402342 0.155055 0.206940 N\n0.402342 0.442605 0.206940 N\n0.534163 0.732918 0.336712 N\n0.465838 0.267081 0.663288 N\n",
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{
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"created_at": "2022-09-04T14:38:52.788822Z",
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"structure_string": "Ce4 H11\n1.0\n4.991753 0.016766 -4.431362\n-0.997480 4.891105 -4.431362\n-0.013645 -0.016766 6.674907\nCe H\n4 11\ndirect\n0.499999 0.000000 0.500000 Ce\n0.258361 0.258361 0.000000 Ce\n-0.000000 0.500000 0.500000 Ce\n0.741639 0.741640 0.000001 Ce\n0.643564 0.114513 0.000001 H\n0.356435 0.356436 0.470948 H\n0.114512 0.643565 0.000001 H\n0.885487 0.885489 0.529053 H\n0.885488 0.356437 0.000001 H\n0.643563 0.643565 0.529053 H\n0.356436 0.885489 0.000001 H\n0.114511 0.114512 0.470948 H\n0.749999 0.250000 0.500000 H\n0.500000 0.500001 0.000001 H\n0.250000 0.750001 0.500001 H\n",
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},
{
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"created_at": "2022-09-04T14:38:53.141967Z",
"updated_at": "2022-09-04T14:38:53.141997Z",
"structure_string": "Nb4 H3 S8\n1.0\n3.355898 -0.000000 0.000000\n-1.677949 2.906293 0.000000\n-0.000000 -0.000000 25.287344\nNb H S\n4 3 8\ndirect\n0.666667 0.333333 -0.000000 Nb\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666666 0.248404 Nb\n0.333333 0.666666 0.751596 Nb\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.248326 H\n0.000000 0.000000 0.751674 H\n0.666667 0.333333 0.313889 S\n0.666667 0.333333 0.817091 S\n0.333333 0.666666 0.937655 S\n0.333333 0.666666 0.434513 S\n0.333333 0.666666 0.062345 S\n0.333333 0.666666 0.565487 S\n0.666667 0.333333 0.182909 S\n0.666667 0.333333 0.686111 S\n",
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],
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"volume": 246.63310172409066,
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},
{
"id": "jvasp-119575",
"created_at": "2022-09-04T14:38:51.686877Z",
"updated_at": "2022-09-04T14:38:51.686890Z",
"structure_string": "Cd1 Mo6 S8\n1.0\n6.537221 0.027397 -0.258082\n-0.269549 6.531719 -0.258082\n0.026179 0.027397 6.542261\nCd Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.777309 0.587574 0.445680 Mo\n0.445679 0.777310 0.587573 Mo\n0.587573 0.445680 0.777309 Mo\n0.222691 0.412427 0.554321 Mo\n0.554321 0.222692 0.412427 Mo\n0.412427 0.554321 0.222691 Mo\n0.772453 0.772454 0.772453 S\n0.227547 0.227548 0.227547 S\n0.266749 0.623113 0.870360 S\n0.870360 0.266750 0.623113 S\n0.623113 0.870361 0.266750 S\n0.733251 0.376888 0.129640 S\n0.129640 0.733251 0.376887 S\n0.376887 0.129640 0.733251 S\n",
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],
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"formula_full": "Cd1 Mo6 S8",
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}
]
}