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{
"id": "jvasp-54980",
"created_at": "2022-09-04T14:38:34.164807Z",
"updated_at": "2022-09-04T14:38:34.164834Z",
"structure_string": "K4 Sn2 Cl12\n1.0\n0.000000 7.015815 -0.002433\n7.077218 0.000000 0.000000\n0.000000 -6.934034 -9.977637\nK Sn Cl\n4 2 12\ndirect\n0.736389 0.545342 0.748285 K\n0.263611 0.454659 0.251715 K\n0.736389 0.954659 0.248285 K\n0.263611 0.045342 0.751715 K\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.229838 0.717825 0.025283 Cl\n0.186952 0.001271 0.244474 Cl\n0.311947 0.206534 0.030840 Cl\n0.813048 0.998729 0.755525 Cl\n0.311947 0.293466 0.530840 Cl\n0.770161 0.217825 0.474717 Cl\n0.229839 0.782176 0.525283 Cl\n0.186952 0.498729 0.744475 Cl\n0.688053 0.793466 0.969160 Cl\n0.770162 0.282175 0.974717 Cl\n0.688053 0.706534 0.469160 Cl\n0.813048 0.501271 0.255525 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:34.204186Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n0.000000 5.878001 0.000892\n6.019005 0.000000 0.000000\n0.000000 -5.840050 -8.379905\nSr Sm Nb O\n4 2 2 12\ndirect\n0.739691 0.955082 0.250972 Sr\n0.260309 0.455081 0.249028 Sr\n0.260309 0.044919 0.749028 Sr\n0.739690 0.544920 0.750971 Sr\n-0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.269424 0.810126 0.546859 O\n0.730575 0.310126 0.953141 O\n0.825685 0.533116 0.231975 O\n0.174315 0.033116 0.268025 O\n0.174315 0.466884 0.768025 O\n0.632890 0.723018 0.446868 O\n0.367110 0.276983 0.553131 O\n0.632890 0.776983 0.946868 O\n0.269424 0.689875 0.046859 O\n0.367110 0.223018 0.053132 O\n0.825684 0.966885 0.731975 O\n0.730575 0.189875 0.453141 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Sr4 Sm2 Nb2 O12",
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"spacegroup": 14
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{
"id": "jvasp-47737",
"created_at": "2022-09-04T14:38:34.229470Z",
"updated_at": "2022-09-04T14:38:34.229496Z",
"structure_string": "Bi4 O4 F4\n1.0\n0.000000 5.798048 0.015803\n5.850257 0.000000 0.000000\n0.000000 -0.682755 -6.026717\nBi O F\n4 4 4\ndirect\n0.756526 0.542363 0.302008 Bi\n0.756526 0.957638 0.802009 Bi\n0.243474 0.042362 0.197992 Bi\n0.243474 0.457638 0.697993 Bi\n0.928349 0.822369 0.124236 O\n0.928348 0.677631 0.624236 O\n0.071651 0.322369 0.375765 O\n0.071651 0.177631 0.875765 O\n0.560339 0.244799 0.022758 F\n0.560338 0.255202 0.522758 F\n0.439661 0.744799 0.477243 F\n0.439661 0.755202 0.977243 F\n",
"nsites": 12,
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"density_atomic": 0.058718887138032486,
"volume": 204.36354612428522,
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"formula_full": "Bi4 O4 F4",
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"spacegroup": 14
},
{
"id": "jvasp-20215",
"created_at": "2022-09-04T14:38:34.468069Z",
"updated_at": "2022-09-04T14:38:34.468088Z",
"structure_string": "Sr6 P28\n1.0\n0.000000 6.376395 -0.011153\n12.764134 0.000000 0.000000\n0.000000 -6.347998 -9.745032\nSr P\n6 28\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.184837 0.841981 0.880690 Sr\n0.815163 0.341981 0.619309 Sr\n0.815163 0.158018 0.119310 Sr\n0.184837 0.658018 0.380690 Sr\n0.584513 0.947023 0.178760 P\n0.248685 0.774665 0.635171 P\n0.751314 0.274665 0.864828 P\n0.751315 0.225335 0.364828 P\n0.248686 0.725335 0.135172 P\n0.264912 0.000270 0.185178 P\n0.264912 0.499729 0.685178 P\n0.415487 0.447024 0.321239 P\n0.735088 0.500270 0.314822 P\n0.029785 0.645874 0.643472 P\n0.970215 0.145874 0.856527 P\n0.735088 0.999729 0.814822 P\n0.415487 0.052976 0.821239 P\n0.368221 0.288813 0.227503 P\n0.631779 0.788813 0.272496 P\n0.970215 0.354126 0.356527 P\n0.368221 0.211187 0.727503 P\n0.631779 0.711187 0.772496 P\n0.291415 0.919038 0.364567 P\n0.708585 0.419038 0.135433 P\n0.708585 0.080962 0.635433 P\n0.291415 0.580962 0.864566 P\n0.621971 0.820126 0.457792 P\n0.378029 0.320127 0.042208 P\n0.378029 0.179873 0.542208 P\n0.621971 0.679873 0.957791 P\n0.584513 0.552976 0.678760 P\n0.029785 0.854126 0.143472 P\n",
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"formula_full": "Sr6 P28",
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{
"id": "jvasp-58946",
"created_at": "2022-09-04T14:38:34.475738Z",
"updated_at": "2022-09-04T14:38:34.475748Z",
"structure_string": "Na6 Y2 Br12\n1.0\n0.000000 7.092632 -0.016140\n7.681112 0.000000 0.000000\n0.000000 -6.959507 -10.664495\nNa Y Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.706042 0.595487 0.744009 Na\n0.293957 0.095487 0.755991 Na\n0.499999 0.000000 0.500000 Na\n0.706042 0.904513 0.244009 Na\n0.293957 0.404513 0.255991 Na\n-0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.092276 0.442235 0.741864 Br\n0.907722 0.942235 0.758136 Br\n0.907723 0.557765 0.258136 Br\n0.092277 0.057765 0.241864 Br\n0.757855 0.188400 0.422974 Br\n0.393155 0.178314 0.071236 Br\n0.242144 0.811600 0.577026 Br\n0.757854 0.311600 0.922973 Br\n0.606844 0.821686 0.928764 Br\n0.606845 0.678314 0.428764 Br\n0.242145 0.688400 0.077026 Br\n0.393154 0.321686 0.571236 Br\n",
"nsites": 20,
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"elements": [
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"volume": 581.8570226199552,
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"formula_full": "Na6 Y2 Br12",
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{
"id": "jvasp-46710",
"created_at": "2022-09-04T14:38:34.549546Z",
"updated_at": "2022-09-04T14:38:34.549574Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n0.000000 4.748515 0.049240\n8.412595 0.000000 0.000000\n0.000000 -4.397196 -6.321840\nLi Mn P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.770141 0.172117 0.750518 P\n0.229857 0.672117 0.749482 P\n0.770141 0.327882 0.250518 P\n0.229857 0.827882 0.249482 P\n0.506567 0.626830 0.711011 O\n0.871916 0.878911 0.051297 O\n0.493431 0.126830 0.788989 O\n0.128082 0.378912 0.448703 O\n0.677322 0.398966 0.039747 O\n0.798607 0.144314 0.228874 O\n0.201391 0.855686 0.771126 O\n0.128082 0.121088 0.948703 O\n0.871916 0.621088 0.551297 O\n0.506568 0.873169 0.211011 O\n0.322676 0.898965 0.460253 O\n0.493431 0.373169 0.288989 O\n0.677322 0.101034 0.539747 O\n0.798607 0.355686 0.728874 O\n0.322676 0.601034 0.960253 O\n0.201391 0.644314 0.271126 O\n",
"nsites": 24,
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{
"id": "jvasp-56640",
"created_at": "2022-09-04T14:38:34.709346Z",
"updated_at": "2022-09-04T14:38:34.709377Z",
"structure_string": "Sr4 U2 Ni2 O12\n1.0\n0.000000 5.793550 0.004213\n5.792041 0.000000 0.000000\n0.000000 -5.742457 -8.169357\nSr U Ni O\n4 2 2 12\ndirect\n0.741347 0.469652 0.247938 Sr\n0.741347 0.030348 0.747938 Sr\n0.258653 0.530347 0.752063 Sr\n0.258653 0.969652 0.252062 Sr\n0.000000 0.500000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.680031 0.217096 0.464589 O\n0.254470 0.283874 0.537366 O\n0.818839 0.013865 0.248841 O\n0.181162 0.513865 0.251160 O\n0.319969 0.717096 0.035412 O\n0.319969 0.782904 0.535412 O\n0.745530 0.783874 0.962634 O\n0.745530 0.716126 0.462634 O\n0.254470 0.216126 0.037366 O\n0.818838 0.486135 0.748841 O\n0.680031 0.282904 0.964589 O\n0.181162 0.986134 0.751160 O\n",
"nsites": 20,
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"density": 6.884202645743446,
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"volume": 273.9947310394404,
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"formula_full": "Sr4 U2 Ni2 O12",
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{
"id": "jvasp-57142",
"created_at": "2022-09-04T14:38:34.904723Z",
"updated_at": "2022-09-04T14:38:34.904730Z",
"structure_string": "Dy4 S4 Cl4\n1.0\n0.000000 6.583382 -0.026839\n6.676052 0.000000 0.000000\n0.000000 -1.242401 -6.654637\nDy S Cl\n4 4 4\ndirect\n0.688879 0.544922 0.793528 Dy\n0.311121 0.455078 0.206473 Dy\n0.688879 0.955078 0.293528 Dy\n0.311121 0.044922 0.706473 Dy\n0.566022 0.240729 0.011005 S\n0.566022 0.259271 0.511006 S\n0.433978 0.759271 0.988995 S\n0.433978 0.740728 0.488995 S\n0.067337 0.344450 0.828662 Cl\n0.932663 0.844450 0.671339 Cl\n0.932663 0.655550 0.171339 Cl\n0.067337 0.155550 0.328661 Cl\n",
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"volume": 292.70056618758923,
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"formula_full": "Dy4 S4 Cl4",
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{
"id": "jvasp-21050",
"created_at": "2022-09-04T14:38:34.974667Z",
"updated_at": "2022-09-04T14:38:34.974675Z",
"structure_string": "Sr8 B8 O20\n1.0\n0.000000 7.767284 0.085702\n5.372750 0.000000 0.000000\n0.000000 -0.555701 -11.896733\nSr B O\n8 8 20\ndirect\n0.118593 0.953859 0.868033 Sr\n0.881407 0.453859 0.631967 Sr\n0.881407 0.046141 0.131967 Sr\n0.118593 0.546141 0.368033 Sr\n0.624100 0.910864 0.839622 Sr\n0.375900 0.410864 0.660378 Sr\n0.375900 0.089136 0.160378 Sr\n0.624100 0.589136 0.339622 Sr\n0.659330 0.930555 0.594605 B\n0.340669 0.430555 0.905395 B\n0.340669 0.069445 0.405395 B\n0.659330 0.569445 0.094605 B\n0.159575 0.546060 0.084140 B\n0.159575 0.953940 0.584140 B\n0.840424 0.453940 0.915860 B\n0.840424 0.046060 0.415860 B\n0.097574 0.095430 0.668374 O\n0.252202 0.397471 0.006186 O\n0.747798 0.897471 0.493814 O\n0.854397 0.202046 0.927587 O\n0.145603 0.702046 0.572413 O\n0.145603 0.797954 0.072413 O\n0.854397 0.297954 0.427587 O\n0.902425 0.595430 0.831626 O\n0.097574 0.404570 0.168374 O\n0.643219 0.347006 0.146946 O\n0.605488 0.713055 0.640763 O\n0.394512 0.213055 0.859237 O\n0.394512 0.286945 0.359237 O\n0.605488 0.786945 0.140763 O\n0.356781 0.652994 0.853054 O\n0.643219 0.152994 0.646946 O\n0.252202 0.102529 0.506186 O\n0.356781 0.847006 0.353054 O\n0.902425 0.904570 0.331626 O\n0.747798 0.602529 0.993814 O\n",
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},
{
"id": "jvasp-59052",
"created_at": "2022-09-04T14:38:34.991405Z",
"updated_at": "2022-09-04T14:38:34.991432Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.660329 -0.090370\n6.538734 0.000000 0.000000\n0.000000 -2.125495 -9.525124\nSn Cl\n4 16\ndirect\n0.247217 0.080910 0.872578 Sn\n0.752783 0.580910 0.627421 Sn\n0.752783 0.919089 0.127421 Sn\n0.247217 0.419089 0.372579 Sn\n0.563747 0.087436 0.191240 Cl\n0.436254 0.587436 0.308759 Cl\n0.313365 0.414946 0.934382 Cl\n0.686636 0.914945 0.565618 Cl\n0.686636 0.585054 0.065618 Cl\n0.313365 0.085054 0.434382 Cl\n0.056357 0.077703 0.682837 Cl\n0.943643 0.922296 0.317163 Cl\n0.563747 0.412563 0.691240 Cl\n0.056357 0.422296 0.182837 Cl\n0.187059 0.587948 0.560976 Cl\n0.812942 0.087949 0.939024 Cl\n0.812942 0.412051 0.439024 Cl\n0.187058 0.912051 0.060976 Cl\n0.943644 0.577703 0.817162 Cl\n0.436254 0.912563 0.808759 Cl\n",
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{
"id": "jvasp-19354",
"created_at": "2022-09-04T14:38:35.062099Z",
"updated_at": "2022-09-04T14:38:35.062119Z",
"structure_string": "Zn4 Bi4 O12\n1.0\n5.597291 0.000081 0.000905\n-0.000154 5.656353 -0.003111\n-0.001346 -0.222056 8.388373\nZn Bi O\n4 4 12\ndirect\n0.982193 0.976261 0.755138 Zn\n0.517807 0.476268 0.255134 Zn\n0.482193 0.523731 0.744866 Zn\n0.017806 0.023737 0.244861 Zn\n0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n-0.000000 0.499999 0.500000 Bi\n0.857216 0.834955 0.070463 O\n0.668800 0.361613 0.910427 O\n0.331200 0.638386 0.089572 O\n0.142784 0.165044 0.929536 O\n0.831194 0.861612 0.410424 O\n0.133106 0.637560 0.766310 O\n0.633105 0.862434 0.733687 O\n0.866894 0.362439 0.233689 O\n0.357215 0.665043 0.429529 O\n0.366895 0.137564 0.266312 O\n0.642785 0.334956 0.570470 O\n0.168806 0.138387 0.589575 O\n",
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},
{
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"created_at": "2022-09-04T14:38:35.225808Z",
"updated_at": "2022-09-04T14:38:35.225838Z",
"structure_string": "P16 S28\n1.0\n0.000000 6.766485 0.213237\n17.435255 0.000000 0.000000\n0.000000 -6.102717 -9.099381\nP S\n16 28\ndirect\n0.436680 0.619026 0.718225 P\n0.420355 0.832499 0.505322 P\n0.579645 0.167502 0.494677 P\n0.420355 0.667502 0.005322 P\n-0.000118 0.961576 0.227210 P\n0.000117 0.461576 0.272790 P\n0.000117 0.038424 0.772790 P\n-0.000118 0.538425 0.727210 P\n0.579645 0.332499 -0.005323 P\n0.883959 0.291618 0.357182 P\n0.883959 0.208382 0.857182 P\n0.116040 0.708383 0.642818 P\n0.436680 0.880974 0.218225 P\n0.563320 0.380974 0.281775 P\n0.563320 0.119026 0.781775 P\n0.116041 0.791618 0.142818 P\n0.268953 0.989201 0.194182 S\n0.822152 0.633517 0.583392 S\n0.177848 0.133517 0.916607 S\n0.177848 0.366483 0.416607 S\n0.822152 0.866483 0.083392 S\n0.224262 0.742262 0.353061 S\n0.775738 0.257739 0.646939 S\n0.775738 0.242262 0.146939 S\n0.668639 0.635749 0.956840 S\n0.331360 0.135749 0.543159 S\n0.731047 0.489201 0.305818 S\n0.224262 0.757739 0.853061 S\n0.731046 0.010799 0.805818 S\n0.215139 0.954389 0.808860 S\n0.582309 0.804573 0.714941 S\n0.417690 0.304573 0.785059 S\n0.417691 0.195427 0.285059 S\n0.582310 0.695428 0.214941 S\n0.784861 0.045612 0.191139 S\n0.215139 0.545612 0.308860 S\n0.331360 0.364251 0.043159 S\n0.784861 0.454388 0.691139 S\n0.176490 0.924990 0.455584 S\n0.823510 0.424990 0.044415 S\n0.823510 0.075010 0.544415 S\n0.176489 0.575010 0.955584 S\n0.268953 0.510799 0.694181 S\n0.668640 0.864252 0.456840 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"P",
"S"
],
"chemical_system": "P-S",
"density": 2.201907504159929,
"density_atomic": 0.041872296881805514,
"volume": 1050.8141008887196,
"volume_molar": 14.382160063965253,
"formula_full": "P16 S28",
"formula_reduced": "P4S7",
"formula_anonymous": "A4B7",
"energy_above_hull": 2.7509765454545456,
"spacegroup": 14
}
]
}