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{
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{
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{
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"structure_string": "Ba16 Zn8 B16 O48\n1.0\n8.781782 0.000000 0.000000\n0.000000 10.270129 0.000000\n0.000000 0.000000 15.023030\nBa Zn B O\n16 8 16 48\ndirect\n0.131411 0.626872 0.385775 Ba\n0.325709 0.890402 0.619200 Ba\n0.868589 0.626872 0.885775 Ba\n0.686767 0.915306 0.402572 Ba\n0.313233 0.915306 0.902572 Ba\n0.325709 0.390402 0.880800 Ba\n0.313233 0.415306 0.597428 Ba\n0.674291 0.390402 0.380800 Ba\n0.210389 0.176689 0.385834 Ba\n0.674291 0.890402 0.119200 Ba\n0.868589 0.126872 0.614225 Ba\n0.686767 0.415306 0.097428 Ba\n0.789611 0.176689 0.885834 Ba\n0.210389 0.676689 0.114166 Ba\n0.131411 0.126872 0.114225 Ba\n0.789611 0.676689 0.614166 Ba\n0.504714 0.149715 0.209846 Zn\n0.495286 0.649715 0.790154 Zn\n0.495286 0.149715 0.709846 Zn\n0.989229 0.402874 0.726303 Zn\n0.989229 0.902874 0.773697 Zn\n0.010771 0.902874 0.273697 Zn\n0.504714 0.649715 0.290154 Zn\n0.010771 0.402874 0.226303 Zn\n0.009187 0.919075 0.486008 B\n0.655011 0.412002 0.734053 B\n0.344989 0.912002 0.265947 B\n0.839066 0.658290 0.248436 B\n0.440453 0.671379 0.488594 B\n0.009187 0.419075 0.013992 B\n0.440453 0.171379 0.011406 B\n0.990813 0.419075 0.513992 B\n0.344989 0.412002 0.234053 B\n0.160933 0.658290 0.748436 B\n0.160933 0.158290 0.751564 B\n0.559546 0.671379 0.988594 B\n0.990813 0.919075 0.986008 B\n0.839066 0.158290 0.251564 B\n0.559546 0.171379 0.511406 B\n0.655011 0.912002 0.765947 B\n0.698294 0.660763 0.033092 O\n0.705409 0.725867 0.266776 O\n0.874942 0.504139 0.492801 O\n0.006477 0.862034 0.901484 O\n0.341701 0.277296 0.230552 O\n0.789616 0.980412 0.754150 O\n0.548111 0.259485 0.982516 O\n0.030740 0.727230 0.725946 O\n0.874942 0.004139 0.007199 O\n0.993522 0.862034 0.401484 O\n0.843263 0.023773 0.245411 O\n0.210384 0.480412 0.245850 O\n0.705409 0.225867 0.233224 O\n0.125057 0.504139 0.992801 O\n0.156737 0.523773 0.754589 O\n0.843263 0.523773 0.254589 O\n0.294591 0.725867 0.766776 O\n0.156737 0.023773 0.745411 O\n0.969260 0.227230 0.274054 O\n0.105567 0.391034 0.454062 O\n0.548111 0.759485 0.517484 O\n0.894433 0.891034 0.545938 O\n0.894433 0.391034 0.954062 O\n0.993522 0.362034 0.098516 O\n0.464455 0.090110 0.085500 O\n0.658298 0.777296 0.769448 O\n0.341701 0.777296 0.269448 O\n0.479653 0.981754 0.274140 O\n0.969260 0.727230 0.225946 O\n0.294591 0.225867 0.733224 O\n0.535544 0.590110 0.914500 O\n0.789616 0.480412 0.745850 O\n0.520347 0.981754 0.774139 O\n0.698294 0.160763 0.466908 O\n0.105567 0.891034 0.045938 O\n0.479653 0.481754 0.225860 O\n0.125057 0.004139 0.507199 O\n0.464455 0.590110 0.414500 O\n0.535544 0.090110 0.585500 O\n0.301706 0.160763 0.966908 O\n0.030740 0.227230 0.774054 O\n0.520347 0.481754 0.725860 O\n0.451889 0.259485 0.482516 O\n0.451889 0.759485 0.017484 O\n0.301706 0.660763 0.533092 O\n0.006477 0.362034 0.598516 O\n0.210384 0.980412 0.254150 O\n0.658298 0.277296 0.730552 O\n",
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"density": 4.487311956289553,
"density_atomic": 0.06494812039239488,
"volume": 1354.927586330957,
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"formula_full": "Ba16 Zn8 B16 O48",
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{
"id": "jvasp-69051",
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"updated_at": "2022-09-04T14:36:00.204249Z",
"structure_string": "Ba2 Zn1 Bi1\n1.0\n-0.000000 4.213849 4.213849\n4.213849 0.000000 4.213849\n4.213849 4.213849 -0.000000\nBa Zn Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Bi\n",
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"volume": 149.64661670131755,
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"formula_full": "Ba2 Zn1 Bi1",
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"spacegroup": 225
},
{
"id": "jvasp-54605",
"created_at": "2022-09-04T14:38:30.275625Z",
"updated_at": "2022-09-04T14:38:30.275642Z",
"structure_string": "Ba4 Zn2 Ag4 Se4 O4\n1.0\n0.000000 6.108202 0.019273\n6.108661 0.000000 0.000000\n0.000000 -3.022982 -10.060621\nBa Zn Ag Se O\n4 2 4 4 4\ndirect\n0.911723 0.500002 0.823446 Ba\n0.411723 -0.000002 0.823445 Ba\n0.588277 0.000002 0.176555 Ba\n0.088278 0.499998 0.176555 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.497019 0.250008 0.500006 Ag\n0.002982 0.750007 0.499994 Ag\n0.502981 0.749992 0.499994 Ag\n0.997019 0.249992 0.500006 Ag\n0.662530 0.499996 0.325046 Se\n0.162530 0.000004 0.325046 Se\n0.837470 -0.000004 0.674954 Se\n0.337470 0.500004 0.674954 Se\n0.717055 0.283032 0.000001 O\n0.217056 0.216968 0.000001 O\n0.782944 0.783032 -0.000000 O\n0.282944 0.716968 -0.000001 O\n",
"nsites": 18,
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"density": 6.6036123999956535,
"density_atomic": 0.047995469427859434,
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"formula_full": "Ba4 Zn2 Ag4 Se4 O4",
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{
"id": "jvasp-81740",
"created_at": "2022-09-04T14:37:06.452179Z",
"updated_at": "2022-09-04T14:37:06.452194Z",
"structure_string": "Ba2 Zn1 Ag1\n1.0\n-11.318086 0.000000 -6.534500\n-7.636500 0.402731 0.157806\n-6.508045 3.594485 -1.796737\nBa Zn Ag\n2 1 1\ndirect\n0.745435 0.000000 -0.000000 Ba\n0.254565 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 -0.000000 Ag\n",
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{
"id": "jvasp-77196",
"created_at": "2022-09-04T14:38:01.625361Z",
"updated_at": "2022-09-04T14:38:01.625384Z",
"structure_string": "Ba2 Zn1 Ag1\n1.0\n-11.745480 -0.000000 -6.781255\n-11.612828 0.084802 6.551497\n-7.826078 10.795348 -0.007346\nBa Zn Ag\n2 1 1\ndirect\n0.741768 0.000000 -0.000000 Ba\n0.258231 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 -0.000000 Ag\n",
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{
"id": "jvasp-7799",
"created_at": "2022-09-04T14:36:47.495167Z",
"updated_at": "2022-09-04T14:36:47.495188Z",
"structure_string": "Ba2 Zn3 As2 O2\n1.0\n4.126963 0.000000 -0.863163\n-0.180532 4.123012 -0.863163\n0.023394 0.024441 10.409372\nBa Zn As O\n2 3 2 2\ndirect\n0.589329 0.589329 0.178658 Ba\n0.410670 0.410671 0.821342 Ba\n0.000000 0.000000 0.000000 Zn\n0.749999 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.173885 0.173885 0.347770 As\n0.826114 0.826114 0.652230 As\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
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"created_at": "2022-09-04T14:37:29.742346Z",
"updated_at": "2022-09-04T14:37:29.742369Z",
"structure_string": "Ba2 Zn1\n1.0\n4.137164 0.000000 -0.000000\n0.000000 4.137164 0.000000\n-2.068582 -2.068582 7.389988\nBa Zn\n2 1\ndirect\n0.628722 0.628722 0.257444 Ba\n0.371278 0.371278 0.742556 Ba\n0.000000 0.000000 0.000000 Zn\n",
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{
"id": "jvasp-69197",
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"updated_at": "2022-09-04T14:36:14.896857Z",
"structure_string": "Ba2 Y1 Zr1\n1.0\n-0.000000 4.213238 4.213238\n4.213238 0.000000 4.213238\n4.213238 4.213238 0.000000\nBa Y Zr\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Zr\n",
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],
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"density_atomic": 0.026741269330630382,
"volume": 149.58153072480596,
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"formula_full": "Ba2 Y1 Zr1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-69189",
"created_at": "2022-09-04T14:35:49.481467Z",
"updated_at": "2022-09-04T14:35:49.481496Z",
"structure_string": "Ba2 Y1 Zn1\n1.0\n0.000000 4.229137 4.229137\n4.229137 0.000000 4.229137\n4.229137 4.229137 -0.000000\nBa Y Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Zn\n",
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}
]
}