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{
"id": "jvasp-85306",
"created_at": "2022-09-04T14:36:11.321353Z",
"updated_at": "2022-09-04T14:36:11.321362Z",
"structure_string": "Ce4 C2 Br5\n1.0\n3.765906 0.000038 -0.761294\n-0.671613 7.437672 -3.322994\n0.059368 -0.026766 9.988168\nCe C Br\n4 2 5\ndirect\n0.331747 0.331676 0.663454 Ce\n0.668255 0.668323 0.336547 Ce\n1.000003 0.299001 -0.000008 Ce\n-0.000001 0.700999 1.000009 Ce\n0.539629 0.539644 0.079265 C\n0.460373 0.460355 0.920736 C\n0.835174 0.619349 0.670355 Br\n0.500001 0.000000 0.000000 Br\n0.835193 0.050863 0.670323 Br\n0.164809 0.949137 0.329678 Br\n0.164828 0.380651 0.329646 Br\n",
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"formula_full": "Ce4 C2 Br5",
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{
"id": "jvasp-85305",
"created_at": "2022-09-04T14:36:08.151289Z",
"updated_at": "2022-09-04T14:36:08.151315Z",
"structure_string": "Ti2 Ge2 Te12\n1.0\n3.917926 0.000098 0.449260\n1.839605 7.085584 1.261603\n-0.022454 0.012332 17.501463\nTi Ge Te\n2 2 12\ndirect\n0.736587 0.785999 0.740782 Ti\n0.263416 0.214001 0.259218 Ti\n0.280187 0.033483 0.406368 Ge\n0.719816 0.966517 0.593632 Ge\n0.914143 0.917063 0.254655 Te\n0.155326 0.706910 0.982446 Te\n0.411077 0.061856 0.115991 Te\n0.627132 0.400465 0.345373 Te\n0.085861 0.082936 0.745345 Te\n0.588927 0.938144 0.884009 Te\n0.844678 0.293090 0.017554 Te\n0.122537 0.218415 0.536437 Te\n0.877467 0.781584 0.463563 Te\n0.317899 0.543316 0.820801 Te\n0.682104 0.456683 0.179199 Te\n0.372872 0.599534 0.654627 Te\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.03293047962678534,
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"formula_full": "Ti2 Ge2 Te12",
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"formula_anonymous": "ABC6",
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{
"id": "jvasp-85304",
"created_at": "2022-09-04T14:36:02.759118Z",
"updated_at": "2022-09-04T14:36:02.759134Z",
"structure_string": "Ce3 As6 Pd9\n1.0\n4.141426 -0.000000 0.000000\n-2.070712 7.973242 -2.559440\n0.000000 0.049173 10.060548\nCe As Pd\n3 6 9\ndirect\n0.156021 0.312039 0.703852 Ce\n0.843981 0.687960 0.296148 Ce\n0.000000 0.000000 0.000000 Ce\n0.538826 0.077650 0.796095 As\n0.197267 0.394532 0.130855 As\n0.461175 0.922349 0.203905 As\n0.636758 0.273515 0.460116 As\n0.802735 0.605467 0.869145 As\n0.363243 0.726485 0.539884 As\n0.500000 -0.000000 0.500000 Pd\n0.038465 0.076931 0.333245 Pd\n0.319050 0.638099 0.030866 Pd\n0.680951 0.361900 0.969134 Pd\n0.782206 0.564410 0.606066 Pd\n0.373799 0.747598 0.793084 Pd\n0.961536 0.923069 0.666755 Pd\n0.217795 0.435590 0.393934 Pd\n0.626202 0.252401 0.206916 Pd\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "As-Ce-Pd",
"density": 9.121296715160323,
"density_atomic": 0.054098491398239225,
"volume": 332.72646860880593,
"volume_molar": 11.131809047444172,
"formula_full": "Ce3 As6 Pd9",
"formula_reduced": "CeAs2Pd3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-85302",
"created_at": "2022-09-04T14:35:58.033138Z",
"updated_at": "2022-09-04T14:35:58.033150Z",
"structure_string": "K4 Sn2 Br12\n1.0\n7.548836 0.000000 0.000000\n0.000000 7.373200 -0.047778\n0.000000 -0.035262 10.489974\nK Sn Br\n4 2 12\ndirect\n0.437386 0.981725 0.251921 K\n0.062614 0.481725 0.751921 K\n0.937386 0.518275 0.248078 K\n0.562615 0.018275 0.748078 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.701640 0.790292 0.462215 Br\n-0.002718 0.928927 0.752324 Br\n0.201640 0.709708 0.037785 Br\n0.298360 0.209708 0.537785 Br\n0.497282 0.571074 0.747675 Br\n0.002718 0.071074 0.247675 Br\n0.289533 0.199682 0.968984 Br\n0.710468 0.800319 0.031015 Br\n0.210467 0.699681 0.468984 Br\n0.502718 0.428927 0.252324 Br\n0.789533 0.300319 0.531015 Br\n0.798360 0.290292 0.962215 Br\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.030829859719846,
"volume": 583.8495589525152,
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"formula_full": "K4 Sn2 Br12",
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"spacegroup": 14
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{
"id": "jvasp-85301",
"created_at": "2022-09-04T14:35:51.705053Z",
"updated_at": "2022-09-04T14:35:51.705070Z",
"structure_string": "K2 C8 N6\n1.0\n3.777252 0.022474 0.165545\n-0.104712 8.404713 2.247737\n-0.136806 0.057652 8.701849\nK C N\n2 8 6\ndirect\n0.766935 0.176623 0.801882 K\n0.233064 0.823376 0.198120 K\n0.589402 0.722200 0.582599 C\n0.410597 0.277799 0.417402 C\n0.577793 0.312496 0.266154 C\n0.673257 0.470401 0.189754 C\n0.332903 0.812290 0.801098 C\n0.422206 0.687503 0.733847 C\n0.667096 0.187709 0.198904 C\n0.326742 0.529598 0.810247 C\n0.729002 0.751282 0.456222 N\n0.749802 0.603711 0.130651 N\n0.270997 0.248717 0.543780 N\n0.740941 0.080724 0.145882 N\n0.250197 0.396288 0.869350 N\n0.259058 0.919275 0.854120 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.55435964756104,
"density_atomic": 0.057977613044854874,
"volume": 275.9685878689325,
"volume_molar": 10.387010509282124,
"formula_full": "K2 C8 N6",
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"spacegroup": 2
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{
"id": "jvasp-85300",
"created_at": "2022-09-04T14:35:44.250928Z",
"updated_at": "2022-09-04T14:35:44.250954Z",
"structure_string": "Ce2 Zn1 Ni2\n1.0\n4.014665 0.000000 1.770102\n1.317594 4.430476 2.449408\n0.093107 -0.197010 5.226595\nCe Zn Ni\n2 1 2\ndirect\n0.799174 0.700827 0.700825 Ce\n0.200826 0.299174 0.299173 Ce\n0.000000 0.000000 0.000000 Zn\n0.500000 0.732012 0.267988 Ni\n0.500001 0.267989 0.732010 Ni\n",
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"density": 8.204627853132717,
"density_atomic": 0.05335470551882271,
"volume": 93.71244675384963,
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"formula_full": "Ce2 Zn1 Ni2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-85297",
"created_at": "2022-09-04T14:36:18.313703Z",
"updated_at": "2022-09-04T14:36:18.313728Z",
"structure_string": "K4 Ag8 Se6\n1.0\n4.421413 0.000000 0.000000\n-2.210707 8.564673 -2.806208\n0.000000 0.003600 11.874231\nK Ag Se\n4 8 6\ndirect\n0.815432 0.630867 0.657779 K\n0.184566 0.369133 0.342221 K\n0.336612 0.673224 0.163339 K\n0.663387 0.326776 0.836661 K\n0.988589 0.977181 0.120966 Ag\n0.978835 0.957672 0.370200 Ag\n0.414521 0.829043 0.919809 Ag\n0.409920 0.819842 0.482396 Ag\n0.021164 0.042328 0.629799 Ag\n0.011409 0.022819 0.879035 Ag\n0.590078 0.180158 0.517604 Ag\n0.585477 0.170956 0.080191 Ag\n0.534046 0.068093 0.277161 Se\n0.850395 0.700792 0.959190 Se\n0.166837 0.333675 0.618980 Se\n0.465952 0.931907 0.722839 Se\n0.833161 0.666325 0.381020 Se\n0.149603 0.299208 0.040810 Se\n",
"nsites": 18,
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"formula_full": "K4 Ag8 Se6",
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{
"id": "jvasp-8529",
"created_at": "2022-09-04T14:36:32.245285Z",
"updated_at": "2022-09-04T14:36:32.245309Z",
"structure_string": "U1 Si2 Cu2\n1.0\n3.716803 0.000000 -1.382413\n-0.514169 3.681066 -1.382413\n0.036142 0.041542 5.784941\nU Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.616794 0.616795 0.233589 Si\n0.383205 0.383206 0.766411 Si\n0.249999 0.750000 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n",
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"spacegroup": 139
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{
"id": "jvasp-85286",
"created_at": "2022-09-04T14:36:12.116462Z",
"updated_at": "2022-09-04T14:36:12.116493Z",
"structure_string": "K4 Tc2 I12\n1.0\n7.721518 0.000000 -0.067564\n0.000000 7.975751 0.000000\n-0.022441 0.000000 11.203604\nK Tc I\n4 2 12\ndirect\n0.026710 0.429798 0.749316 K\n0.473291 0.929798 0.750684 K\n0.526710 0.070202 0.249316 K\n0.973291 0.570202 0.250684 K\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Tc\n0.927492 -0.000809 0.759025 I\n0.192747 0.712176 0.970607 I\n0.692747 0.787824 0.470607 I\n0.290677 0.194460 0.963388 I\n0.307254 0.212176 0.529393 I\n0.427492 0.500809 0.259025 I\n0.807254 0.287824 0.029393 I\n0.072508 0.000809 0.240975 I\n0.572508 0.499191 0.740975 I\n0.709324 0.805540 0.036612 I\n0.790677 0.305540 0.463389 I\n0.209324 0.694459 0.536611 I\n",
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"volume": 689.9607941261294,
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{
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"created_at": "2022-09-04T14:36:06.567085Z",
"updated_at": "2022-09-04T14:36:06.567115Z",
"structure_string": "Sr8 Fe3 N8\n1.0\n5.129834 0.000005 -1.450277\n-0.554650 7.146485 -1.961947\n-0.029454 0.055600 9.693646\nSr Fe N\n8 3 8\ndirect\n0.028762 0.264123 0.057526 Sr\n0.800097 0.194757 0.600195 Sr\n0.404763 0.032676 0.809520 Sr\n0.666638 0.469333 0.333279 Sr\n0.333362 0.530666 0.666721 Sr\n0.595237 0.967322 0.190479 Sr\n0.971238 0.735876 0.942473 Sr\n0.199903 0.805242 0.399804 Sr\n0.187625 0.205713 0.375269 Fe\n0.500000 0.499999 -0.000001 Fe\n0.812375 0.794286 0.624730 Fe\n0.276104 0.167761 0.552214 N\n0.473326 0.720937 0.946646 N\n0.526674 0.279062 0.053354 N\n0.107585 0.015063 0.215180 N\n0.892415 0.984936 0.784819 N\n0.723896 0.832237 0.447786 N\n0.821337 0.568511 0.642672 N\n0.178663 0.431488 0.357328 N\n",
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{
"id": "jvasp-85283",
"created_at": "2022-09-04T14:36:00.490099Z",
"updated_at": "2022-09-04T14:36:00.490134Z",
"structure_string": "I8 Cl8\n1.0\n4.327785 0.000000 0.000000\n0.000000 15.209240 -1.534987\n0.000000 1.952732 8.575751\nI Cl\n8 8\ndirect\n0.512219 0.764401 0.178638 I\n0.012220 0.735599 0.821362 I\n0.753238 0.410873 0.745817 I\n0.746760 0.910873 0.745817 I\n0.253239 0.089127 0.254183 I\n-0.012220 0.264401 0.178638 I\n0.246761 0.589127 0.254183 I\n0.487780 0.235599 0.821362 I\n0.255969 0.585243 0.931012 Cl\n0.744029 0.414757 0.068987 Cl\n0.238807 0.596323 0.527635 Cl\n0.755969 0.914757 0.068987 Cl\n0.261193 0.096323 0.527636 Cl\n0.244030 0.085243 0.931013 Cl\n0.761192 0.403677 0.472364 Cl\n-0.261193 0.903677 0.472364 Cl\n",
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"density": 3.735067606538113,
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"volume": 577.4480145257022,
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"formula_full": "I8 Cl8",
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{
"id": "jvasp-8528",
"created_at": "2022-09-04T14:36:31.644166Z",
"updated_at": "2022-09-04T14:36:31.644193Z",
"structure_string": "Nb1 Ru3 C1\n1.0\n4.059664 0.000000 0.000000\n0.000000 4.059664 0.000000\n-0.000000 -0.000000 4.059664\nNb Ru C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.499999 0.499999 Ru\n0.499999 0.000000 0.499999 Ru\n0.499999 0.499999 0.000000 Ru\n0.499999 0.499999 0.499999 C\n",
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}
]
}