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{
"id": "jvasp-53480",
"created_at": "2022-09-04T14:38:33.653182Z",
"updated_at": "2022-09-04T14:38:33.653216Z",
"structure_string": "Yb4 Mn2 S8\n1.0\n6.622048 0.458195 -2.621833\n-2.914215 5.963960 -2.621833\n-0.264539 -0.458195 7.117271\nYb Mn S\n4 2 8\ndirect\n0.127618 0.749999 0.877618 Yb\n0.250000 0.627619 0.377619 Yb\n0.372381 0.250000 0.622381 Yb\n0.750000 0.872382 0.122382 Yb\n0.625000 0.375000 0.250001 Mn\n0.875000 0.125000 0.750000 Mn\n0.013156 0.907968 0.544518 S\n0.968638 0.363450 0.455483 S\n0.092032 0.136550 0.105189 S\n0.531362 0.986844 0.394812 S\n0.407968 0.513157 0.044519 S\n0.636550 0.592032 0.605189 S\n0.486843 0.031362 0.894811 S\n0.863450 0.468637 0.955482 S\n",
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{
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"updated_at": "2022-09-04T14:38:33.652119Z",
"structure_string": "K4 La4 F16\n1.0\n3.840310 -0.000000 0.000000\n0.000000 6.334715 0.000000\n-0.000000 -0.000000 15.568456\nK La F\n4 4 16\ndirect\n0.250000 0.723580 0.701689 K\n0.750000 0.276420 0.298312 K\n0.750000 0.776419 0.201688 K\n0.250000 0.223580 0.798312 K\n0.250000 0.251818 0.062779 La\n0.750000 0.748181 0.937221 La\n0.750000 0.248182 0.562779 La\n0.250000 0.751818 0.437221 La\n0.750000 0.413828 0.697885 F\n0.250000 0.586171 0.302115 F\n0.250000 0.005038 0.939778 F\n0.750000 0.994962 0.060222 F\n0.750000 0.494962 0.439778 F\n0.250000 0.505037 0.560222 F\n0.250000 0.139017 0.461300 F\n0.250000 0.101583 0.636884 F\n0.750000 0.360982 0.961300 F\n0.250000 0.639017 0.038701 F\n0.750000 0.913828 0.802115 F\n0.750000 0.898417 0.363116 F\n0.750000 0.398417 0.136884 F\n0.250000 0.601582 0.863117 F\n0.750000 0.860982 0.538701 F\n0.250000 0.086172 0.197885 F\n",
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{
"id": "jvasp-8215",
"created_at": "2022-09-04T14:38:33.650175Z",
"updated_at": "2022-09-04T14:38:33.650195Z",
"structure_string": "Te3 As2\n1.0\n4.008867 -0.013806 9.338675\n1.908592 3.525406 9.338675\n-0.023266 -0.013806 10.162742\nTe As\n3 2\ndirect\n0.215480 0.215480 0.215481 Te\n0.783254 0.783254 0.783256 Te\n0.999366 0.999365 0.999368 Te\n0.602975 0.602974 0.602976 As\n0.395758 0.395758 0.395759 As\n",
"nsites": 5,
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"elements": [
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{
"id": "jvasp-55434",
"created_at": "2022-09-04T14:38:33.650068Z",
"updated_at": "2022-09-04T14:38:33.650100Z",
"structure_string": "Na12 Mn2 O8\n1.0\n3.835110 -6.642604 -0.000000\n3.835110 6.642604 0.000000\n0.000000 0.000000 5.897075\nNa Mn O\n12 2 8\ndirect\n0.923238 0.461619 0.857848 Na\n0.076762 0.538381 0.357849 Na\n0.139665 0.279331 0.025891 Na\n0.860335 0.139665 0.525891 Na\n0.279331 0.139665 0.525891 Na\n0.461619 0.923238 0.357849 Na\n0.720669 0.860335 0.025891 Na\n0.139665 0.860335 0.025891 Na\n0.538381 0.461619 0.857848 Na\n0.538381 0.076762 0.857848 Na\n0.461619 0.538381 0.357849 Na\n0.860335 0.720669 0.525891 Na\n0.666667 0.333333 0.253625 Mn\n0.333333 0.666667 0.753625 Mn\n0.666667 0.333333 0.592930 O\n0.188285 0.811715 0.635981 O\n0.811715 0.623431 0.135982 O\n0.376569 0.188285 0.135982 O\n0.623431 0.811715 0.635981 O\n0.188285 0.376569 0.635981 O\n0.811715 0.188285 0.135982 O\n0.333333 0.666667 0.092930 O\n",
"nsites": 22,
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"elements": [
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"volume": 300.4573514773873,
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"formula_full": "Na12 Mn2 O8",
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{
"id": "jvasp-14325",
"created_at": "2022-09-04T14:38:33.648379Z",
"updated_at": "2022-09-04T14:38:33.648394Z",
"structure_string": "Mo2 P2 Cl18\n1.0\n6.828360 -0.031588 0.037365\n-0.911728 8.851546 0.080320\n-0.971558 -1.808959 9.107577\nMo P Cl\n2 2 18\ndirect\n0.883178 0.369110 0.323794 Mo\n0.116821 0.630890 0.676205 Mo\n0.546852 0.185311 0.777607 P\n0.453147 0.814689 0.222393 P\n0.238693 0.946313 0.230479 Cl\n0.761306 0.053687 0.769520 Cl\n0.560979 0.803473 0.422213 Cl\n0.439021 0.196527 0.577787 Cl\n0.550779 0.284407 0.236793 Cl\n0.449220 0.715593 0.763207 Cl\n0.874720 0.588554 0.214179 Cl\n0.125280 0.411446 0.785820 Cl\n0.988314 0.764333 0.879651 Cl\n0.651566 0.390733 0.886894 Cl\n0.915643 0.160758 0.444788 Cl\n0.084356 0.839242 0.555212 Cl\n0.779246 0.515376 0.552022 Cl\n0.220753 0.484624 0.447978 Cl\n0.335764 0.093435 0.876415 Cl\n0.664236 0.906565 0.123585 Cl\n0.011686 0.235667 0.120348 Cl\n0.348434 0.609267 0.113106 Cl\n",
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"elements": [
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],
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"density": 2.685267649012813,
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"volume": 551.5912604957384,
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"formula_full": "Mo2 P2 Cl18",
"formula_reduced": "MoPCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 2
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{
"id": "jvasp-29974",
"created_at": "2022-09-04T14:38:33.643370Z",
"updated_at": "2022-09-04T14:38:33.643395Z",
"structure_string": "Ag6 S2 I2\n1.0\n4.235606 0.825032 -2.070976\n-1.626587 3.915334 -1.766401\n-2.000862 -3.896795 16.480554\nAg S I\n6 2 2\ndirect\n0.338452 0.814501 0.910018 Ag\n0.612520 0.857152 0.791955 Ag\n0.394616 0.213286 0.433134 Ag\n0.326088 0.563709 0.058607 Ag\n0.648449 0.255202 0.315003 Ag\n0.041603 0.506304 0.166379 Ag\n0.980045 0.121056 0.232872 S\n-0.001528 0.948975 0.992107 S\n0.957513 -0.002036 0.713740 I\n0.052240 0.071836 0.511180 I\n",
"nsites": 10,
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"elements": [
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"formula_full": "Ag6 S2 I2",
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{
"id": "jvasp-20115",
"created_at": "2022-09-04T14:38:33.641338Z",
"updated_at": "2022-09-04T14:38:33.641366Z",
"structure_string": "Ni6 S8\n1.0\n5.800999 -0.000000 3.349209\n1.933666 5.469235 3.349209\n0.000000 0.000000 6.698417\nNi S\n6 8\ndirect\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.125000 0.125000 0.125000 Ni\n0.875000 0.875001 0.875000 Ni\n0.741717 0.741718 0.741717 S\n0.258283 0.258283 0.725152 S\n0.258283 0.725152 0.258283 S\n0.725152 0.258283 0.258283 S\n0.741717 0.274848 0.741717 S\n0.274848 0.741718 0.741717 S\n0.258283 0.258283 0.258283 S\n0.741717 0.741718 0.274848 S\n",
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},
{
"id": "jvasp-59699",
"created_at": "2022-09-04T14:38:33.638193Z",
"updated_at": "2022-09-04T14:38:33.638217Z",
"structure_string": "Mo6 Se8\n1.0\n6.731523 -0.016237 -0.201387\n-0.207016 6.728358 -0.201387\n-0.015783 -0.016237 6.734516\nMo Se\n6 8\ndirect\n0.585981 0.453772 0.772031 Mo\n0.453772 0.772031 0.585981 Mo\n0.772030 0.585981 0.453772 Mo\n0.414018 0.546228 0.227969 Mo\n0.546228 0.227969 0.414018 Mo\n0.227969 0.414018 0.546228 Mo\n0.873918 0.255903 0.618835 Se\n0.255904 0.618835 0.873919 Se\n0.618835 0.873919 0.255903 Se\n0.126081 0.744096 0.381165 Se\n0.744096 0.381164 0.126081 Se\n0.381165 0.126081 0.744096 Se\n0.214952 0.214952 0.214952 Se\n0.785048 0.785048 0.785048 Se\n",
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{
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"created_at": "2022-09-04T14:38:33.635364Z",
"updated_at": "2022-09-04T14:38:33.635384Z",
"structure_string": "H1 Pb1 I1\n1.0\n3.230659 -0.000000 -0.000000\n-0.000000 3.230659 0.000000\n0.000000 0.000000 8.834833\nH Pb I\n1 1 1\ndirect\n0.000000 0.000000 0.258200 H\n0.000000 0.000000 0.046226 Pb\n0.000000 0.000000 0.599528 I\n",
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{
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"created_at": "2022-09-04T14:38:33.632146Z",
"updated_at": "2022-09-04T14:38:33.632182Z",
"structure_string": "Li4 Mn2 Sn2 O8\n1.0\n6.101300 -0.222778 -0.102389\n0.149005 6.103547 -0.102389\n-3.195856 -3.006908 4.393192\nLi Mn Sn O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000001 0.500000 Mn\n-0.000000 -0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.242860 0.757081 0.020640 O\n0.264398 0.238254 0.501326 O\n0.242919 0.757141 0.479359 O\n0.761746 0.735602 -0.001327 O\n0.238255 0.264398 0.001326 O\n0.757081 0.242859 0.520640 O\n0.735602 0.761745 0.498673 O\n0.757140 0.242918 0.979359 O\n",
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{
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"created_at": "2022-09-04T14:38:33.629899Z",
"updated_at": "2022-09-04T14:38:33.629927Z",
"structure_string": "K1 Sn1 S2\n1.0\n3.523856 -0.240468 6.893146\n1.470436 3.211418 6.893146\n-0.404236 -0.240468 7.731081\nK Sn S\n1 1 2\ndirect\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sn\n0.264444 0.264443 0.264444 S\n0.735557 0.735556 0.735556 S\n",
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{
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"created_at": "2022-09-04T14:38:33.629570Z",
"updated_at": "2022-09-04T14:38:33.629599Z",
"structure_string": "Li2 Ti2 Ni2 O8\n1.0\n5.941530 -0.000000 0.000000\n2.970765 4.983092 -0.122557\n2.970765 1.545482 4.738956\nLi Ti Ni O\n2 2 2 8\ndirect\n0.118978 0.131022 0.131022 Li\n0.881024 0.868977 0.868978 Li\n0.500000 -0.000000 0.500000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.000001 0.500000 0.500000 Ni\n0.500001 0.500000 0.500000 Ni\n0.268746 0.258511 0.258511 O\n0.257104 0.268675 0.717119 O\n0.257104 0.717118 0.268676 O\n0.714233 0.258511 0.258511 O\n0.285769 0.741488 0.741489 O\n0.742898 0.731324 0.282882 O\n0.742898 0.282881 0.731325 O\n0.731256 0.741488 0.741489 O\n",
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"density_atomic": 0.09898710971118219,
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}
]
}