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{
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"structure_string": "K2 Ca4 Si8 O21\n1.0\n6.577964 -0.010227 -1.806857\n-2.675749 6.553493 -0.810068\n0.004990 -0.017896 11.249115\nK Ca Si O\n2 4 8 21\ndirect\n0.741862 0.712417 0.432113 K\n0.258136 0.287581 0.567886 K\n0.657962 0.783587 0.815782 Ca\n0.342037 0.216411 0.184217 Ca\n0.369020 0.733553 0.040028 Ca\n0.630979 0.266445 0.959971 Ca\n0.131051 0.528941 0.255927 Si\n0.868947 0.471058 0.744072 Si\n0.666997 0.202351 0.472032 Si\n0.333002 0.797647 0.527966 Si\n0.172956 0.904127 0.745412 Si\n0.900932 0.758200 0.111128 Si\n0.099066 0.241799 0.888871 Si\n0.827042 0.095872 0.254587 Si\n0.086325 0.460816 0.849846 O\n0.648982 0.407314 0.780404 O\n0.351017 0.592684 0.219595 O\n0.536145 0.318168 0.392945 O\n0.463854 0.681830 0.607054 O\n0.054665 0.281661 0.258000 O\n0.945334 0.718337 0.741999 O\n0.913674 0.539182 0.150153 O\n0.883223 0.889144 0.238483 O\n0.387519 0.912122 0.851820 O\n0.329441 0.310307 0.999533 O\n0.670557 0.689691 0.000466 O\n0.125528 0.877626 0.085035 O\n0.874471 0.122373 0.914964 O\n0.612480 0.087876 0.148179 O\n0.182781 0.878617 0.599498 O\n0.146398 0.652540 0.392974 O\n0.853601 0.347459 0.607025 O\n0.500000 -0.000001 0.500000 O\n0.116776 0.110854 0.761516 O\n0.817217 0.121382 0.400501 O\n",
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{
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"structure_string": "K6 Ge8 Au2\n1.0\n6.168349 0.000000 0.000000\n0.000000 6.630808 0.000000\n0.000000 0.000000 11.845416\nK Ge Au\n6 8 2\ndirect\n0.830264 0.000000 0.736570 K\n0.830264 0.000000 0.263430 K\n0.169736 0.500000 0.236570 K\n0.169736 0.500000 0.763430 K\n0.424173 0.000000 0.500000 K\n0.575827 0.500000 0.000000 K\n0.944723 0.289861 0.500000 Ge\n0.944723 0.710140 0.500000 Ge\n0.055277 0.210140 0.000000 Ge\n0.055277 0.789861 0.000000 Ge\n0.324293 0.000000 0.119135 Ge\n0.324293 0.000000 0.880865 Ge\n0.675707 0.500000 0.619135 Ge\n0.675707 0.500000 0.380865 Ge\n0.686365 0.000000 0.000000 Au\n0.313635 0.500000 0.500000 Au\n",
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{
"id": "jvasp-117348",
"created_at": "2022-09-04T14:38:26.267901Z",
"updated_at": "2022-09-04T14:38:26.267923Z",
"structure_string": "Rb4 U2 Te6\n1.0\n8.064649 0.009155 1.250542\n-4.320355 6.809786 1.250542\n0.019820 0.036096 8.826865\nRb U Te\n4 2 6\ndirect\n0.500000 0.500000 -0.000000 Rb\n0.651308 0.348692 0.500000 Rb\n0.348693 0.651308 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.831558 0.168442 -0.000000 U\n0.168443 0.831558 -0.000000 U\n0.804568 0.804567 0.202825 Te\n0.195433 0.195433 0.797175 Te\n0.428690 0.054188 0.209849 Te\n0.571311 0.945813 0.790151 Te\n0.945813 0.571310 0.790151 Te\n0.054188 0.428691 0.209849 Te\n",
"nsites": 12,
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{
"id": "jvasp-57459",
"created_at": "2022-09-04T14:38:35.722855Z",
"updated_at": "2022-09-04T14:38:35.722886Z",
"structure_string": "Cd4 Bi4 S8 Cl4\n1.0\n4.015101 0.000000 0.000000\n0.000000 9.493691 0.000000\n0.000000 0.000000 12.703806\nCd Bi S Cl\n4 4 8 4\ndirect\n0.750000 0.496537 0.738300 Cd\n0.250000 0.503462 0.261700 Cd\n0.750000 0.996537 0.761700 Cd\n0.250000 0.003463 0.238300 Cd\n0.250000 0.300467 0.976289 Bi\n0.250000 0.800467 0.523712 Bi\n0.750000 0.199533 0.476289 Bi\n0.750000 0.699533 0.023712 Bi\n0.250000 0.748080 0.167928 S\n0.250000 0.553929 0.889103 S\n0.750000 0.446070 0.110897 S\n0.750000 0.751920 0.667928 S\n0.250000 0.248080 0.332073 S\n0.750000 0.946070 0.389103 S\n0.750000 0.251920 0.832073 S\n0.250000 0.053930 0.610897 S\n0.250000 0.427548 0.604142 Cl\n0.750000 0.572452 0.395858 Cl\n0.750000 0.072452 0.104142 Cl\n0.250000 0.927548 0.895859 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:33.806307Z",
"structure_string": "Tb6 Cu2 Si2 S14\n1.0\n4.955640 -8.583420 -0.000000\n4.955640 8.583420 -0.000000\n0.000000 -0.000000 5.690947\nTb Cu Si S\n6 2 2 14\ndirect\n0.871845 0.229289 0.752273 Tb\n0.357444 0.128155 0.752273 Tb\n0.229289 0.357444 0.252273 Tb\n0.128155 0.770711 0.252273 Tb\n0.642556 0.871845 0.252273 Tb\n0.770712 0.642556 0.752273 Tb\n0.000000 0.000000 0.790182 Cu\n0.000000 0.000000 0.290182 Cu\n0.333333 0.666667 0.665533 Si\n0.666667 0.333333 0.165533 Si\n0.333333 0.666667 0.036579 S\n0.093791 0.835054 0.774980 S\n0.835054 0.741263 0.274979 S\n0.164946 0.258737 0.774980 S\n0.583341 0.105968 0.015888 S\n0.105968 0.522627 0.515888 S\n0.894032 0.477373 0.015888 S\n0.477373 0.583341 0.515888 S\n0.522627 0.416659 0.015888 S\n0.906209 0.164946 0.274979 S\n0.416659 0.894032 0.515888 S\n0.666667 0.333333 0.536579 S\n0.741263 0.906209 0.774980 S\n0.258737 0.093791 0.274979 S\n",
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{
"id": "jvasp-63402",
"created_at": "2022-09-04T14:35:46.095819Z",
"updated_at": "2022-09-04T14:35:46.095843Z",
"structure_string": "Ho6 Sb8 Au6\n1.0\n-4.946440 4.946440 4.946440\n4.946440 -4.946440 4.946440\n4.946440 4.946440 -4.946440\nHo Sb Au\n6 8 6\ndirect\n0.375000 0.125000 0.750000 Ho\n0.250000 0.875000 0.125000 Ho\n0.750000 0.625000 0.375000 Ho\n0.125000 0.375000 0.250000 Ho\n0.625000 0.750000 0.875000 Ho\n0.875000 0.250000 0.625000 Ho\n0.318352 0.500000 0.000000 Sb\n0.000000 0.000000 0.818352 Sb\n0.500000 0.318352 0.500000 Sb\n0.681648 0.181648 0.181648 Sb\n0.818352 0.500000 0.000000 Sb\n0.000000 0.000000 0.318352 Sb\n0.181648 0.681648 0.681648 Sb\n0.500000 0.818352 0.500000 Sb\n0.375000 0.250000 0.125000 Au\n0.125000 0.750000 0.375000 Au\n0.875000 0.625000 0.750000 Au\n0.625000 0.875000 0.250000 Au\n0.750000 0.125000 0.875000 Au\n0.250000 0.375000 0.625000 Au\n",
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{
"id": "jvasp-98217",
"created_at": "2022-09-04T14:36:01.780950Z",
"updated_at": "2022-09-04T14:36:01.780965Z",
"structure_string": "Co8 P8 O28\n1.0\n6.535126 0.000000 -2.661145\n0.000000 8.266240 0.000000\n0.012445 0.000000 8.955669\nCo P O\n8 8 28\ndirect\n0.122241 0.073973 0.890336 Co\n0.375520 0.933146 0.678866 Co\n0.124481 0.433146 0.821135 Co\n0.624481 0.066854 0.321134 Co\n0.377760 0.573973 0.609664 Co\n0.622241 0.426027 0.390336 Co\n0.877760 0.926027 0.109664 Co\n0.875520 0.566854 0.178865 Co\n0.565428 0.275434 0.032855 P\n0.434573 0.724566 0.967144 P\n0.065428 0.224566 0.532856 P\n0.934573 0.775434 0.467144 P\n0.821702 0.765453 0.760103 P\n0.321701 0.734547 0.260103 P\n0.178300 0.234547 0.239897 P\n0.678300 0.265453 0.739897 P\n0.912193 0.254277 0.793938 O\n0.587808 0.754277 0.706062 O\n0.087808 0.745723 0.206062 O\n0.412193 0.245723 0.293938 O\n0.330340 0.264736 0.952252 O\n0.169661 0.764736 0.547748 O\n0.658074 0.110402 0.102832 O\n0.649708 0.331150 0.899515 O\n0.841927 0.610402 0.397168 O\n0.341927 0.889598 0.897168 O\n0.158074 0.389598 0.602832 O\n0.637280 0.412630 0.156779 O\n0.862721 0.912630 0.343221 O\n0.362721 0.587370 0.843221 O\n0.137280 0.087370 0.656779 O\n0.569683 0.105885 0.687849 O\n0.830340 0.235264 0.452252 O\n0.930319 0.605885 0.812151 O\n0.069682 0.394115 0.187849 O\n0.593337 0.402352 0.616384 O\n0.906665 0.902352 0.883616 O\n0.406664 0.597648 0.383616 O\n0.093336 0.097648 0.116384 O\n0.149707 0.168850 0.399515 O\n0.350294 0.668850 0.100485 O\n0.850294 0.831150 0.600485 O\n0.430319 0.894115 0.312151 O\n0.669661 0.735264 0.047748 O\n",
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{
"id": "jvasp-119439",
"created_at": "2022-09-04T14:38:50.195847Z",
"updated_at": "2022-09-04T14:38:50.195868Z",
"structure_string": "Hf6 Ga16 Pd7\n1.0\n7.632112 0.000000 4.406402\n2.544037 7.195625 4.406402\n-0.000000 0.000000 8.812804\nHf Ga Pd\n6 16 7\ndirect\n0.683686 0.683685 0.316314 Hf\n0.316315 0.683685 0.316314 Hf\n0.683686 0.316314 0.316314 Hf\n0.316314 0.316314 0.683685 Hf\n0.683686 0.316314 0.683685 Hf\n0.316315 0.683685 0.683685 Hf\n0.340897 0.340897 0.340897 Ga\n0.977308 0.340897 0.340897 Ga\n0.340898 0.977308 0.340897 Ga\n0.340897 0.340897 0.977308 Ga\n0.659103 0.659102 0.659102 Ga\n0.022692 0.659102 0.659102 Ga\n0.659103 0.022692 0.659102 Ga\n0.659103 0.659102 0.022691 Ga\n0.634935 0.121688 0.121688 Ga\n0.121689 0.634934 0.121688 Ga\n0.121688 0.121688 0.634934 Ga\n0.878312 0.878311 0.878311 Ga\n0.365066 0.878311 0.878311 Ga\n0.878311 0.365065 0.878311 Ga\n0.878312 0.878311 0.365065 Ga\n0.121688 0.121688 0.121688 Ga\n0.000000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.500000 0.000000 -0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:37:19.361628Z",
"updated_at": "2022-09-04T14:37:19.361658Z",
"structure_string": "P2 I2 Cl12\n1.0\n9.317981 0.000000 0.000000\n0.000000 9.317981 -0.000000\n0.000000 -0.000000 5.573194\nP I Cl\n2 2 12\ndirect\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.000000 0.500000 0.167896 I\n0.500000 0.000000 0.832104 I\n0.303383 0.803383 0.836153 Cl\n0.085939 0.145240 0.713560 Cl\n0.196617 0.303383 0.163846 Cl\n0.696617 0.196617 0.836153 Cl\n0.354760 0.414061 0.713560 Cl\n0.803383 0.696617 0.163846 Cl\n0.585939 0.354760 0.286440 Cl\n0.145240 0.914061 0.286440 Cl\n0.414061 0.645240 0.286440 Cl\n0.645240 0.585939 0.713560 Cl\n0.854760 0.085939 0.286440 Cl\n0.914061 0.854760 0.713560 Cl\n",
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"formula_full": "P2 I2 Cl12",
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{
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"created_at": "2022-09-04T14:36:04.734646Z",
"updated_at": "2022-09-04T14:36:04.734668Z",
"structure_string": "Rb8 Mg4 H16\n1.0\n14.010305 0.000000 0.000000\n0.000000 5.895147 0.000000\n0.000000 -0.000000 5.857441\nRb Mg H\n8 4 16\ndirect\n0.104492 0.000526 0.250000 Rb\n0.604492 0.499474 0.250000 Rb\n0.895507 -0.000526 0.750000 Rb\n0.395507 0.500526 0.750000 Rb\n0.395530 0.000588 0.250000 Rb\n0.895530 0.499412 0.250000 Rb\n0.604470 -0.000588 0.750000 Rb\n0.104470 0.500589 0.750000 Rb\n0.750006 0.499362 0.750000 Mg\n0.250006 0.000638 0.750000 Mg\n0.249994 0.500639 0.250000 Mg\n0.749993 -0.000638 0.250000 Mg\n0.749964 0.749321 0.499972 H\n0.249964 0.750680 0.000028 H\n0.749964 0.749321 0.000028 H\n0.249964 0.750680 0.499972 H\n0.250036 0.250679 0.500028 H\n0.750035 0.249321 -0.000028 H\n0.607712 0.499304 0.750000 H\n0.107702 0.500548 0.250000 H\n0.392288 0.500697 0.250000 H\n0.892288 0.999304 0.250000 H\n0.892298 0.499453 0.750000 H\n0.392298 0.000547 0.750000 H\n0.750035 0.249321 0.500028 H\n0.607702 -0.000547 0.250000 H\n0.107712 0.000696 0.750000 H\n0.250036 0.250679 -0.000028 H\n",
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{
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"created_at": "2022-09-04T14:37:27.978081Z",
"updated_at": "2022-09-04T14:37:27.978092Z",
"structure_string": "Ho6 Cu2 Ge2 S14\n1.0\n4.894176 -8.476961 -0.000000\n4.894176 8.476961 0.000000\n-0.000000 -0.000000 5.830371\nHo Cu Ge S\n6 2 2 14\ndirect\n0.641447 0.778776 0.750632 Ho\n0.221225 0.862671 0.750632 Ho\n0.137329 0.358554 0.750632 Ho\n0.862671 0.641447 0.250632 Ho\n0.778776 0.137329 0.250632 Ho\n0.358554 0.221225 0.250632 Ho\n0.000000 0.000000 0.682276 Cu\n0.000000 0.000000 0.182276 Cu\n0.666667 0.333333 0.830295 Ge\n0.333333 0.666667 0.330295 Ge\n0.479686 0.905037 0.493760 S\n0.262250 0.158131 0.705901 S\n0.895883 0.737751 0.705901 S\n0.905037 0.425351 0.993760 S\n0.520314 0.094964 0.993760 S\n0.104118 0.262250 0.205902 S\n0.841869 0.104118 0.705901 S\n0.425351 0.520315 0.493760 S\n0.737750 0.841869 0.205902 S\n0.666667 0.333333 0.450750 S\n0.333333 0.666667 0.950750 S\n0.158132 0.895882 0.205902 S\n0.574650 0.479686 0.993760 S\n0.094964 0.574649 0.493760 S\n",
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"density": 5.87244030246225,
"density_atomic": 0.04960954994248181,
"volume": 483.7778215651225,
"volume_molar": 12.139075575130548,
"formula_full": "Ho6 Cu2 Ge2 S14",
"formula_reduced": "Ho3CuGeS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.683514425,
"spacegroup": 173
},
{
"id": "jvasp-23901",
"created_at": "2022-09-04T14:37:40.646693Z",
"updated_at": "2022-09-04T14:37:40.646713Z",
"structure_string": "Ca8 Cl12 O2\n1.0\n4.521171 -7.830898 0.000000\n4.521171 7.830898 -0.000000\n0.000000 -0.000000 6.830670\nCa Cl O\n8 12 2\ndirect\n0.802138 0.197862 0.500527 Ca\n0.197862 0.395725 0.000527 Ca\n0.604275 0.802138 0.000527 Ca\n0.395725 0.197862 0.500527 Ca\n0.802138 0.604275 0.500527 Ca\n0.197862 0.802138 0.000527 Ca\n0.666667 0.333333 0.072033 Ca\n0.333333 0.666667 0.572033 Ca\n0.536066 0.463933 0.791557 Cl\n0.463933 0.927868 0.291557 Cl\n0.072132 0.536066 0.291557 Cl\n0.927868 0.463933 0.791557 Cl\n0.536066 0.072132 0.791557 Cl\n0.463933 0.536066 0.291557 Cl\n0.727070 0.863535 0.615261 Cl\n0.863535 0.727070 0.115261 Cl\n0.272930 0.136465 0.115261 Cl\n0.136465 0.272930 0.615261 Cl\n0.863535 0.136465 0.115261 Cl\n0.136465 0.863535 0.615261 Cl\n0.666667 0.333333 0.394441 O\n0.333333 0.666667 0.894441 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.6711957556538444,
"density_atomic": 0.0454848618844314,
"volume": 483.677405812464,
"volume_molar": 13.239879182883183,
"formula_full": "Ca8 Cl12 O2",
"formula_reduced": "Ca4Cl6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
}
]
}