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{
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{
"id": "jvasp-21032",
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"structure_string": "Sm4 As8 O18\n1.0\n6.843880 0.013273 0.103011\n-1.919626 7.365816 -0.105372\n-2.269564 -1.659648 9.082657\nSm As O\n4 8 18\ndirect\n0.245937 0.944550 0.621020 Sm\n0.754063 0.055450 0.378981 Sm\n0.725754 0.532181 0.407976 Sm\n0.274246 0.467819 0.592025 Sm\n0.194015 0.643541 0.287934 As\n0.805985 0.356459 0.712067 As\n0.744598 0.920658 0.718453 As\n0.255402 0.079342 0.281548 As\n0.173258 0.762005 0.925833 As\n0.323598 0.239007 0.944504 As\n0.676402 0.760993 0.055497 As\n0.826742 0.237995 0.074168 As\n0.158409 0.130368 0.439546 O\n0.906548 0.332086 0.551534 O\n0.093452 0.667914 0.448467 O\n0.624200 0.464579 0.629825 O\n0.375800 0.535421 0.370176 O\n0.510819 0.225641 0.323182 O\n0.489181 0.774359 0.676818 O\n0.841591 0.869632 0.560454 O\n0.313574 0.989235 0.889003 O\n0.118476 0.662107 0.740072 O\n0.389915 0.671844 0.008434 O\n0.610085 0.328156 0.991566 O\n0.686427 0.010765 0.110998 O\n0.371942 0.895273 0.352158 O\n0.266058 0.254831 0.757107 O\n0.733943 0.745169 0.242894 O\n0.881524 0.337893 0.259928 O\n0.628058 0.104727 0.647842 O\n",
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{
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"structure_string": "Sb8 O16\n1.0\n6.162902 -0.214624 2.232049\n-0.199614 5.921052 0.826085\n4.181084 1.670383 11.925923\nSb O\n8 16\ndirect\n0.621421 0.808686 0.396249 Sb\n0.378794 0.691326 0.103747 Sb\n0.379557 0.191483 0.603649 Sb\n0.620236 0.308495 0.896363 Sb\n0.000525 0.500080 0.499934 Sb\n-0.000523 -0.000082 0.000065 Sb\n0.000522 0.000074 0.499928 Sb\n-0.000514 0.499926 0.000070 Sb\n0.304308 0.005134 0.005952 O\n0.305541 0.505409 0.505663 O\n0.314141 0.502339 -0.001563 O\n0.315383 0.002589 0.498134 O\n0.694687 -0.005305 -0.005848 O\n0.695473 0.494757 0.494227 O\n0.825181 0.172088 0.141111 O\n0.173102 0.327793 0.856958 O\n0.173802 0.827756 0.859004 O\n-0.173623 0.672253 0.640993 O\n0.685642 -0.002423 0.501738 O\n-0.172801 0.172206 0.643039 O\n0.825883 0.672068 0.143166 O\n0.173804 0.827927 0.356841 O\n0.174612 0.327899 0.358888 O\n0.684844 0.497525 0.001687 O\n",
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{
"id": "jvasp-112909",
"created_at": "2022-09-04T14:38:43.065565Z",
"updated_at": "2022-09-04T14:38:43.065591Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n4.842628 0.035868 1.109265\n-0.085750 5.592185 2.192526\n-0.023895 0.043129 5.266613\nLi Mn Co O\n4 3 1 8\ndirect\n0.253210 0.889547 0.515208 Li\n0.746791 0.110454 0.484791 Li\n0.251201 0.373316 0.507164 Li\n0.748801 0.626685 0.492835 Li\n-0.000000 0.499999 0.000001 Mn\n0.499203 0.246481 -0.000658 Mn\n0.500796 0.753523 0.000655 Mn\n-0.000000 0.000001 -0.000001 Co\n0.122559 0.679083 0.204156 O\n0.877442 0.320918 0.795842 O\n0.630556 0.954470 0.237046 O\n0.369447 0.045528 0.762956 O\n0.133401 0.203175 0.233934 O\n0.866601 0.796828 0.766064 O\n0.640939 0.458254 0.240445 O\n0.359064 0.541748 0.759554 O\n",
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{
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"updated_at": "2022-09-04T14:38:39.967882Z",
"structure_string": "W2 S16 Cl12\n1.0\n7.934060 0.000255 -0.060608\n-0.015015 7.954894 -0.060661\n-2.326220 -1.484950 12.031917\nW S Cl\n2 16 12\ndirect\n0.712505 0.224145 0.894401 W\n0.287496 0.775854 0.105599 W\n0.379436 0.508368 0.598211 S\n0.620565 0.491631 0.401789 S\n0.762053 0.598650 0.302520 S\n0.019944 0.590118 0.374620 S\n0.980057 0.409881 0.625380 S\n0.122714 0.383397 0.294426 S\n0.877287 0.616602 0.705574 S\n0.237948 0.401349 0.697480 S\n0.870318 0.815571 0.610986 S\n0.917759 0.025733 0.324006 S\n0.082242 0.974266 0.675994 S\n0.728503 0.085215 0.415942 S\n0.271498 0.914784 0.584058 S\n0.555291 0.242932 0.333627 S\n0.444709 0.757067 0.666373 S\n0.129683 0.184428 0.389014 S\n0.007383 0.687582 0.100190 Cl\n0.992618 0.312416 0.899810 Cl\n0.372503 0.497423 0.105176 Cl\n0.627498 0.502576 0.894824 Cl\n0.567467 0.864190 0.110692 Cl\n0.240113 0.742600 0.914236 Cl\n0.342259 0.811797 0.298388 Cl\n0.657742 0.188202 0.701612 Cl\n0.759888 0.257399 0.085764 Cl\n0.801425 0.947116 0.893780 Cl\n0.432534 0.135809 0.889309 Cl\n0.198576 0.052883 0.106220 Cl\n",
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{
"id": "jvasp-112462",
"created_at": "2022-09-04T14:38:40.351526Z",
"updated_at": "2022-09-04T14:38:40.351555Z",
"structure_string": "V8 O8 F8\n1.0\n4.618535 -0.006590 -0.073416\n-0.209804 5.519440 -0.576192\n-0.020751 0.093200 10.291170\nV O F\n8 8 8\ndirect\n0.479319 0.753734 0.733912 V\n0.500001 0.500000 -0.000000 V\n0.520683 0.246266 0.266088 V\n0.500001 0.000000 0.500000 V\n0.977794 0.262381 0.765850 V\n0.022208 0.737619 0.234150 V\n0.000001 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.203189 0.730153 0.070338 O\n0.297991 0.489326 0.821622 O\n0.294831 0.972828 0.325394 O\n0.290172 0.727573 0.570566 O\n0.705171 0.027172 0.674606 O\n0.709830 0.272427 0.429434 O\n0.702011 0.510674 0.178378 O\n0.796813 0.269848 0.929662 O\n0.797801 0.768726 0.419249 F\n0.792610 0.528360 0.673287 F\n0.790945 0.013368 0.172329 F\n0.703898 0.771133 0.914240 F\n0.296104 0.228867 0.085760 F\n0.207393 0.471640 0.326712 F\n0.209057 0.986632 0.827671 F\n0.202201 0.231274 0.580751 F\n",
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{
"id": "jvasp-112453",
"created_at": "2022-09-04T14:38:40.307730Z",
"updated_at": "2022-09-04T14:38:40.307759Z",
"structure_string": "Li3 V3 Si6 O18\n1.0\n7.126753 0.019796 1.507421\n-0.363694 6.434512 -3.439408\n-0.078561 0.046013 7.023319\nLi V Si O\n3 3 6 18\ndirect\n0.241817 0.760446 0.376443 Li\n0.500000 0.500000 0.500000 Li\n0.758184 0.239553 0.623557 Li\n0.226202 0.741840 0.953249 V\n0.500000 0.500000 -0.000000 V\n0.773798 0.258160 0.046750 V\n0.830944 0.709669 0.760086 Si\n0.842429 0.754136 0.322347 Si\n0.386309 0.018050 0.795083 Si\n0.157571 0.245864 0.677652 Si\n0.169056 0.290331 0.239914 Si\n0.613692 0.981950 0.204917 Si\n0.726467 0.959805 0.375749 O\n0.829511 0.752043 0.553217 O\n0.764610 0.932258 0.976158 O\n0.673270 0.523682 0.755295 O\n0.561454 0.192172 0.852857 O\n0.716359 0.555620 0.163677 O\n0.579533 0.220630 0.282622 O\n0.273533 0.040195 0.624250 O\n0.170489 0.247957 0.446783 O\n0.283641 0.444380 0.836322 O\n0.438547 0.807828 0.147142 O\n0.326730 0.476318 0.244705 O\n0.235390 0.067741 0.023841 O\n0.963385 0.333799 0.227656 O\n0.036615 0.666201 0.772344 O\n0.057426 0.770766 0.219315 O\n0.420468 0.779370 0.717378 O\n0.942574 0.229234 0.780685 O\n",
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{
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"updated_at": "2022-09-04T14:38:40.354663Z",
"structure_string": "Ge1 F3\n1.0\n5.004129 0.267279 -0.653394\n-1.766038 -2.441588 0.143145\n-0.172466 -2.190454 -4.376755\nGe F\n1 3\ndirect\n0.111724 0.456691 0.727786 Ge\n0.256091 0.277027 0.416684 F\n0.611732 0.957169 0.727759 F\n-0.032715 0.637336 0.038880 F\n",
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{
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"created_at": "2022-09-04T14:38:40.701478Z",
"updated_at": "2022-09-04T14:38:40.701496Z",
"structure_string": "Na2 Cd4 Si6 O18\n1.0\n6.842048 0.010690 -1.502120\n-0.186487 6.960511 -0.621067\n-0.014842 -0.007443 7.874888\nNa Cd Si O\n2 4 6 18\ndirect\n0.262450 0.350278 0.565957 Na\n0.737550 0.649722 0.434043 Na\n0.589120 0.149714 0.858295 Cd\n0.410880 0.850286 0.141704 Cd\n0.086405 0.137747 0.851068 Cd\n0.913595 0.862253 0.148932 Cd\n0.735871 0.147416 0.456576 Si\n0.264129 0.852584 0.543424 Si\n0.952500 0.348203 0.217170 Si\n0.405054 0.341755 0.220168 Si\n0.594946 0.658245 0.779832 Si\n0.047500 0.651797 0.782830 Si\n0.210565 0.878124 0.336232 O\n0.848442 0.550906 0.175839 O\n0.151558 0.449095 0.824161 O\n0.497487 0.547532 0.191172 O\n0.502513 0.452468 0.808828 O\n0.708745 0.945899 0.332619 O\n0.291255 0.054101 0.667381 O\n0.789435 0.121876 0.663768 O\n0.107953 0.823990 0.939717 O\n0.091358 0.716299 0.595983 O\n0.533298 0.274212 0.408374 O\n0.466702 0.725788 0.591626 O\n0.892047 0.176010 0.060283 O\n0.809234 0.612481 0.732976 O\n0.389586 0.168414 0.065498 O\n0.610414 0.831586 0.934502 O\n0.908642 0.283701 0.404017 O\n0.190766 0.387519 0.267024 O\n",
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{
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"structure_string": "In2 As2 H4 O10\n1.0\n5.505528 0.000641 -0.435932\n-1.769789 5.411117 -0.848389\n-0.011651 -0.054934 6.749738\nIn As H O\n2 2 4 10\ndirect\n0.631012 0.725988 0.221474 In\n0.368989 0.274013 0.778526 In\n0.738017 0.879649 0.742824 As\n0.261984 0.120352 0.257176 As\n0.891555 0.362302 0.271964 H\n0.108446 0.637699 0.728037 H\n0.071462 0.615673 0.210947 H\n0.928539 0.384328 0.789054 H\n0.940907 0.071456 0.270021 O\n0.059093 0.928545 0.729980 O\n0.458409 0.240490 0.479223 O\n0.541592 0.759511 0.520778 O\n0.651525 0.651881 0.891718 O\n0.691367 0.147829 0.859599 O\n0.348476 0.348120 0.108283 O\n0.917985 0.542631 0.276367 O\n0.308634 0.852172 0.140402 O\n0.082015 0.457370 0.723634 O\n",
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{
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"structure_string": "Ca1 O2\n1.0\n3.800571 -1.074178 0.243078\n0.908757 -3.350469 -0.529509\n-1.499544 0.827684 -3.236982\nCa O\n1 2\ndirect\n0.053383 -0.177252 0.077813 Ca\n0.251211 0.143515 0.754428 O\n-0.144439 0.502037 0.401217 O\n",
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{
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"created_at": "2022-09-04T14:38:41.204260Z",
"updated_at": "2022-09-04T14:38:41.204288Z",
"structure_string": "Li2 V6 O4 F12\n1.0\n5.116882 0.000882 0.086645\n0.026188 6.918328 1.383090\n-0.053077 0.007276 7.380869\nLi V O F\n2 6 4 12\ndirect\n0.227839 0.166502 0.165131 Li\n0.772161 0.833498 0.834868 Li\n0.279776 0.665634 0.180694 V\n0.756663 0.826645 0.322325 V\n0.253757 0.683378 0.683596 V\n0.746243 0.316623 0.316404 V\n0.243337 0.173356 0.677675 V\n0.720223 0.334367 0.819305 V\n0.865121 0.070111 0.315571 O\n0.408415 0.427688 0.701090 O\n0.591584 0.572313 0.298909 O\n0.134879 0.929889 0.684428 O\n0.058884 0.193179 0.917081 F\n0.422674 0.926807 0.191854 F\n0.941116 0.806822 0.082918 F\n0.091185 0.683912 0.428325 F\n0.079050 0.422164 0.187459 F\n0.573692 0.311562 0.072049 F\n0.592851 0.797621 0.572084 F\n0.407148 0.202380 0.427916 F\n0.426307 0.688438 0.927951 F\n0.920949 0.577837 0.812541 F\n0.908814 0.316088 0.571675 F\n0.577326 0.073194 0.808145 F\n",
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{
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"created_at": "2022-09-04T14:38:41.176564Z",
"updated_at": "2022-09-04T14:38:41.176598Z",
"structure_string": "Yb2 Co1 Te2 S2 O14\n1.0\n5.016057 0.098694 -1.732817\n-1.440607 6.845123 -2.886135\n-0.142580 0.023297 7.925200\nYb Co Te S O\n2 1 2 2 14\ndirect\n0.136908 0.245775 0.512530 Yb\n0.863092 0.754225 0.487469 Yb\n0.500000 0.500000 -0.000001 Co\n0.107327 0.769510 0.142731 Te\n0.892673 0.230489 0.857268 Te\n0.565781 0.249577 0.248446 S\n0.434219 0.750423 0.751553 S\n0.552826 0.324143 0.779782 O\n0.447173 0.675857 0.220216 O\n0.119331 0.447276 0.852375 O\n0.880669 0.552723 0.147624 O\n0.568599 0.706327 0.934231 O\n0.431401 0.293673 0.065768 O\n0.724481 0.427967 0.425183 O\n0.750593 0.115504 0.205387 O\n0.149505 0.913295 0.402470 O\n0.275519 0.572032 0.574816 O\n0.668394 0.837702 0.730331 O\n0.331606 0.162298 0.269668 O\n0.249407 0.884496 0.794612 O\n0.850495 0.086705 0.597529 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Yb",
"Co",
"Te",
"S",
"O"
],
"chemical_system": "Co-O-S-Te-Yb",
"density": 5.789775547582744,
"density_atomic": 0.07720941103889062,
"volume": 271.98756883953223,
"volume_molar": 7.799749640580252,
"formula_full": "Yb2 Co1 Te2 S2 O14",
"formula_reduced": "Yb2CoTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy_above_hull": 2.3925017539682543,
"spacegroup": 2
}
]
}