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{
"id": "jvasp-28513",
"created_at": "2022-09-04T14:36:44.107753Z",
"updated_at": "2022-09-04T14:36:44.107775Z",
"structure_string": "Mo1 W2 Se6\n1.0\n3.329459 0.000000 0.000000\n-1.664730 2.880124 -0.137634\n0.000000 -0.989451 19.886653\nMo W Se\n1 2 6\ndirect\n0.221903 0.443806 0.013439 Mo\n0.444757 0.889513 0.680770 W\n0.666648 0.333296 0.346715 W\n0.361836 0.723672 0.431580 Se\n0.526873 0.053744 -0.070913 Se\n0.749550 0.499099 0.595905 Se\n0.583630 0.167259 0.097879 Se\n0.806623 0.613246 0.765630 Se\n0.304779 0.609561 0.261838 Se\n",
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{
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{
"id": "jvasp-8322",
"created_at": "2022-09-04T14:37:05.519424Z",
"updated_at": "2022-09-04T14:37:05.519442Z",
"structure_string": "Ti1 Bi2 O6\n1.0\n5.364388 -0.000000 -0.000000\n0.000000 5.364388 -0.000000\n-0.000000 0.000000 4.651859\nTi Bi O\n1 2 6\ndirect\n0.500000 0.500000 0.594650 Ti\n0.500000 0.000000 0.996077 Bi\n0.000000 0.500000 0.996077 Bi\n0.741330 0.741330 0.730494 O\n0.258671 0.741330 0.730494 O\n0.000000 0.000000 0.177809 O\n0.500000 0.500000 0.207500 O\n0.258671 0.258671 0.730494 O\n0.741330 0.258671 0.730494 O\n",
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"density": 6.969195255046566,
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"volume": 133.86495836599403,
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"formula_full": "Ti1 Bi2 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 99
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{
"id": "jvasp-12469",
"created_at": "2022-09-04T14:36:42.070286Z",
"updated_at": "2022-09-04T14:36:42.070315Z",
"structure_string": "K4 Te2 Br12\n1.0\n0.000000 7.390115 -0.028162\n7.725623 0.000000 0.000000\n0.000000 -7.306031 -10.522018\nK Te Br\n4 2 12\ndirect\n0.274765 0.074824 0.752038 K\n0.725235 0.574824 0.747962 K\n0.725235 0.925176 0.247962 K\n0.274765 0.425176 0.252037 K\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.767541 0.202520 0.463773 Br\n0.232458 0.702520 0.036227 Br\n0.232458 0.797479 0.536227 Br\n0.767542 0.297479 0.963773 Br\n0.654849 0.698689 0.456874 Br\n0.654849 0.801310 0.956874 Br\n0.827675 0.993559 0.746131 Br\n0.345150 0.301310 0.543126 Br\n0.172325 0.493559 0.753869 Br\n0.827675 0.506441 0.246131 Br\n0.345150 0.198689 0.043126 Br\n0.172325 0.006441 0.253868 Br\n",
"nsites": 18,
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"elements": [
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"density": 3.7781406107596385,
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"formula_full": "K4 Te2 Br12",
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{
"id": "jvasp-13867",
"created_at": "2022-09-04T14:36:50.609961Z",
"updated_at": "2022-09-04T14:36:50.609973Z",
"structure_string": "Na6 Ge3 F18\n1.0\n4.731571 -8.195322 0.000000\n4.731571 8.195322 0.000000\n-0.000000 0.000000 4.578219\nNa Ge F\n6 3 18\ndirect\n0.342707 0.342707 0.000000 Na\n0.000000 0.657292 0.000000 Na\n0.657292 0.000000 0.000000 Na\n0.657292 0.657292 0.000000 Na\n1.000000 0.342707 0.000000 Na\n0.342707 1.000000 0.000000 Na\n0.333333 0.666667 0.502976 Ge\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.497024 Ge\n0.093969 0.906030 0.219770 F\n0.240798 0.759202 0.729930 F\n0.906030 0.093969 0.780231 F\n0.906030 0.812061 0.780231 F\n0.187939 0.093969 0.780231 F\n0.812061 0.906030 0.219770 F\n0.093969 0.187939 0.219770 F\n0.481595 0.240798 0.270071 F\n0.425956 0.851912 0.275114 F\n0.759202 0.240798 0.270071 F\n0.425956 0.574044 0.275114 F\n0.240798 0.481595 0.729930 F\n0.148088 0.574044 0.275114 F\n0.851912 0.425956 0.724886 F\n0.574044 0.148088 0.724886 F\n0.574044 0.425956 0.724886 F\n0.759202 0.518405 0.270071 F\n0.518405 0.759202 0.729930 F\n",
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{
"id": "jvasp-101424",
"created_at": "2022-09-04T14:36:58.886565Z",
"updated_at": "2022-09-04T14:36:58.886588Z",
"structure_string": "Na2 Ce1 F6\n1.0\n5.955697 -0.000000 0.000000\n-2.977848 5.157786 0.000000\n0.000000 0.000000 3.713185\nNa Ce F\n2 1 6\ndirect\n0.333333 0.666668 0.455178 Na\n0.666667 0.333333 0.544823 Na\n0.000000 0.000000 0.000000 Ce\n0.251672 1.000001 0.500001 F\n1.000001 0.251672 0.500001 F\n0.748329 0.748329 0.500001 F\n0.627326 1.000001 0.000000 F\n1.000001 0.627326 0.000000 F\n0.372675 0.372675 0.000000 F\n",
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{
"id": "jvasp-8692",
"created_at": "2022-09-04T14:37:00.601077Z",
"updated_at": "2022-09-04T14:37:00.601103Z",
"structure_string": "Cs2 Pd1 I6\n1.0\n7.315631 0.036737 -2.672909\n-3.748764 6.375103 -2.442589\n0.021537 -0.036598 7.788429\nCs Pd I\n2 1 6\ndirect\n0.500000 0.750000 0.250000 Cs\n0.500000 0.250000 0.750000 Cs\n0.000000 0.000000 0.000000 Pd\n0.576768 0.788382 0.788382 I\n0.000000 0.788380 0.211620 I\n0.000000 0.211620 0.788380 I\n0.423233 0.211618 0.211618 I\n0.000004 0.664777 0.664777 I\n-0.000004 0.335222 0.335223 I\n",
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{
"id": "jvasp-15379",
"created_at": "2022-09-04T14:37:00.636099Z",
"updated_at": "2022-09-04T14:37:00.636119Z",
"structure_string": "Ho6 Fe1 Sb2\n1.0\n4.065166 -7.041074 0.000000\n4.065166 7.041074 0.000000\n-0.000000 0.000000 4.075256\nHo Fe Sb\n6 1 2\ndirect\n0.233203 0.233203 0.000000 Ho\n0.766797 0.000001 0.000000 Ho\n0.000001 0.766797 0.000000 Ho\n0.603620 0.603620 0.500000 Ho\n0.396381 0.000000 0.500000 Ho\n0.000000 0.396381 0.500000 Ho\n0.000000 0.000000 0.500000 Fe\n0.333334 0.666667 0.000000 Sb\n0.666667 0.333334 0.000000 Sb\n",
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{
"id": "jvasp-8594",
"created_at": "2022-09-04T14:37:03.458782Z",
"updated_at": "2022-09-04T14:37:03.458804Z",
"structure_string": "K2 Sn1 Cl6\n1.0\n6.088527 -0.000000 3.515213\n2.029509 5.740318 3.515213\n-0.000000 -0.000000 7.030425\nK Sn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Sn\n0.247596 0.752404 0.752404 Cl\n0.247596 0.752404 0.247595 Cl\n0.752405 0.247596 0.752404 Cl\n0.752405 0.247596 0.247595 Cl\n0.752405 0.752404 0.247595 Cl\n0.247596 0.247596 0.752404 Cl\n",
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{
"id": "jvasp-12924",
"created_at": "2022-09-04T14:36:50.023347Z",
"updated_at": "2022-09-04T14:36:50.023363Z",
"structure_string": "Ba2 Br4 O12\n1.0\n6.984105 -0.045559 -1.977576\n-3.658589 5.949329 -1.977576\n0.028733 0.051010 7.882149\nBa Br O\n2 4 12\ndirect\n0.999064 0.999065 -0.000001 Ba\n0.749064 0.249065 0.499999 Ba\n0.616433 0.228191 0.955457 Br\n0.272733 0.660976 0.044542 Br\n0.978190 0.866434 0.455456 Br\n0.410976 0.522733 0.544542 Br\n0.214020 0.452318 0.112780 O\n0.339537 0.101239 0.887219 O\n0.326828 0.877393 0.239493 O\n0.637897 0.087334 0.760506 O\n0.627392 0.576828 0.739493 O\n0.884988 0.959962 0.614069 O\n0.345892 0.270920 0.385930 O\n0.851239 0.589537 0.387219 O\n0.020919 0.595893 0.885930 O\n0.709962 0.134989 0.114069 O\n0.837334 0.887898 0.260505 O\n0.202317 0.464020 0.612780 O\n",
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{
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"structure_string": "Mo1 W2 Se6\n1.0\n3.327298 -0.000000 -0.000000\n-1.663649 2.881551 0.000000\n0.000000 0.000000 27.824359\nMo W Se\n1 2 6\ndirect\n0.666873 0.333744 0.346982 Mo\n0.333219 0.666436 0.109884 W\n0.333219 0.666436 0.584081 W\n0.333536 0.667073 0.407122 Se\n0.666545 0.333090 0.049481 Se\n0.666564 0.333127 0.523601 Se\n0.666564 0.333127 0.170364 Se\n0.666545 0.333090 0.644483 Se\n0.333536 0.667073 0.286843 Se\n",
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{
"id": "jvasp-22689",
"created_at": "2022-09-04T14:36:53.479671Z",
"updated_at": "2022-09-04T14:36:53.479755Z",
"structure_string": "Ba2 H6 Ru1\n1.0\n4.024417 4.024417 0.000000\n-0.000000 4.024417 4.024417\n4.024417 0.000000 4.024417\nBa H Ru\n2 6 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.217246 0.782755 0.782755 H\n0.217246 0.217246 0.782755 H\n0.217246 0.782755 0.217246 H\n0.782755 0.217246 0.217246 H\n0.782755 0.782755 0.217246 H\n0.782755 0.217246 0.782755 H\n0.000000 0.000000 0.000000 Ru\n",
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"volume": 130.358369671673,
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]
}