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{
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{
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"structure_string": "Li5 Co5 O9 F1\n1.0\n4.679163 -0.062567 1.559449\n0.424863 4.696385 1.628216\n0.140525 0.069237 7.577585\nLi Co O F\n5 5 9 1\ndirect\n0.693116 0.494719 0.090509 Li\n0.111329 0.497697 0.306210 Li\n0.498644 0.499537 0.509475 Li\n0.898981 0.512062 0.695340 Li\n0.296732 0.510571 0.899171 Li\n0.601087 0.004701 0.799496 Co\n0.200145 0.005908 0.599865 Co\n0.002154 0.008119 0.995864 Co\n0.393405 0.006238 0.198315 Co\n0.799985 0.017249 0.397286 Co\n0.947876 0.784329 0.844240 O\n0.049661 0.215084 0.152428 O\n0.346225 0.780198 0.043733 O\n0.451018 0.217138 0.351347 O\n0.855569 0.233281 0.564854 O\n0.147469 0.786799 0.446133 O\n0.254106 0.222156 0.755074 O\n0.550680 0.789297 0.642514 O\n0.650016 0.216399 0.958053 O\n0.751781 0.698510 0.250111 F\n",
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{
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"updated_at": "2022-09-04T14:38:30.412868Z",
"structure_string": "Ba6 Mg2 Ru4 O18\n1.0\n2.906403 -5.034038 -0.000000\n2.906403 5.034038 0.000000\n-0.000000 0.000000 14.042905\nBa Mg Ru O\n6 2 4 18\ndirect\n0.333332 0.666666 0.589061 Ba\n0.666666 0.333332 0.089061 Ba\n0.666666 0.333332 0.410938 Ba\n0.333332 0.666666 0.910938 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666666 0.339624 Ru\n0.666666 0.333332 0.839623 Ru\n0.333332 0.666666 0.160376 Ru\n0.666666 0.333332 0.660376 Ru\n0.508097 0.491902 0.750000 O\n0.491902 0.508097 0.250000 O\n0.016196 0.508097 0.250000 O\n0.508097 0.016196 0.750000 O\n0.827207 0.654414 0.915058 O\n0.654414 0.827207 0.415058 O\n0.172791 0.827207 0.415058 O\n0.827207 0.172791 0.915058 O\n0.827207 0.654414 0.584941 O\n0.654414 0.827207 0.084941 O\n0.172791 0.827207 0.084941 O\n0.172792 0.345585 0.415058 O\n0.172792 0.345585 0.084941 O\n0.983803 0.491901 0.750000 O\n0.345585 0.172792 0.584941 O\n0.827207 0.172791 0.584941 O\n0.345585 0.172792 0.915058 O\n0.491901 0.983803 0.250000 O\n",
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{
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"structure_string": "Rb2 Li1 Ru1 F6\n1.0\n5.058136 -0.000000 2.920316\n1.686045 4.768856 2.920316\n-0.000000 -0.000000 5.840632\nRb Li Ru F\n2 1 1 6\ndirect\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.754410 0.245591 0.245591 F\n0.245591 0.245591 0.754409 F\n0.245591 0.754410 0.754409 F\n0.245591 0.754410 0.245591 F\n0.754410 0.245591 0.754409 F\n0.754410 0.754410 0.245591 F\n",
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{
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"created_at": "2022-09-04T14:38:27.159638Z",
"updated_at": "2022-09-04T14:38:27.159665Z",
"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n6.309722 -0.000000 3.642919\n2.103241 5.948862 3.642919\n-0.000000 -0.000000 7.285839\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.638033 0.120656 0.120656 Cr\n0.120656 0.638033 0.120656 Cr\n0.120656 0.120656 0.638034 Cr\n0.120656 0.120656 0.120656 Cr\n0.905763 0.364745 0.364746 Se\n0.364745 0.905762 0.364746 Se\n0.364745 0.364745 0.905763 Se\n0.364745 0.364745 0.364746 Se\n0.343405 0.885531 0.885532 S\n0.885531 0.343405 0.885532 S\n0.885531 0.885531 0.343405 S\n0.885531 0.885531 0.885532 S\n",
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{
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"created_at": "2022-09-04T14:38:27.555941Z",
"updated_at": "2022-09-04T14:38:27.555961Z",
"structure_string": "K2 Hg1 Sb1 F6\n1.0\n5.767211 -0.000000 3.329701\n1.922404 5.437378 3.329701\n-0.000000 -0.000000 6.659401\nK Hg Sb F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.773274 0.226726 0.226726 F\n0.226725 0.226726 0.773274 F\n0.226725 0.773275 0.773274 F\n0.226725 0.773275 0.226726 F\n0.773274 0.226726 0.773274 F\n0.773274 0.773275 0.226726 F\n",
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{
"id": "jvasp-117362",
"created_at": "2022-09-04T14:38:26.328437Z",
"updated_at": "2022-09-04T14:38:26.328460Z",
"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.985205 -0.000785 0.076988\n-2.981640 5.189653 0.076988\n-0.016011 -0.027661 14.944945\nBa Nd Ir O\n6 2 4 18\ndirect\n0.997253 0.002750 0.750000 Ba\n0.002749 0.997251 0.250000 Ba\n0.328034 0.660782 0.596722 Ba\n0.671967 0.339218 0.403278 Ba\n0.339218 0.671966 0.903278 Ba\n0.660783 0.328034 0.096722 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.322504 0.654551 0.166006 Ir\n0.677497 0.345449 0.833994 Ir\n0.345449 0.677496 0.333994 Ir\n0.654552 0.322504 0.666006 Ir\n0.495227 0.982198 0.242378 O\n0.504774 0.017803 0.757622 O\n0.201678 0.383551 0.419624 O\n0.798323 0.616449 0.580376 O\n0.616449 0.798322 0.080376 O\n0.383552 0.201678 0.919624 O\n0.493487 0.506514 0.250000 O\n0.506515 0.493486 0.750000 O\n0.846085 0.199806 0.908211 O\n0.845950 0.666256 0.902177 O\n0.666257 0.845949 0.402178 O\n0.333745 0.154052 0.597822 O\n0.153916 0.800194 0.091789 O\n0.982199 0.495227 0.742378 O\n0.199806 0.846084 0.408211 O\n0.800196 0.153917 0.591789 O\n0.154052 0.333744 0.097823 O\n0.017802 0.504773 0.257622 O\n",
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"structure_string": "Ba4 Na1 Bi3 O12\n1.0\n7.082424 -0.000000 -2.504015\n-3.541211 6.133559 -2.504015\n-0.000000 0.000000 7.512044\nBa Na Bi O\n4 1 3 12\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000001 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.250000 0.750000 O\n0.000000 0.263255 0.263255 O\n0.263255 0.000000 0.263255 O\n0.736744 0.000000 0.736745 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.500000 0.750000 O\n0.263255 0.263255 0.000000 O\n0.750000 0.500000 0.250001 O\n0.000000 0.736745 0.736745 O\n0.500000 0.750000 0.250001 O\n0.736745 0.736745 0.000001 O\n",
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"structure_string": "Li4 Mn2 P4 O16\n1.0\n4.618818 0.029829 -1.140928\n-0.860385 7.215592 -3.493020\n0.021478 -0.041446 8.626390\nLi Mn P O\n4 2 4 16\ndirect\n0.117073 0.912924 0.684027 Li\n0.363188 0.589265 0.392446 Li\n0.636813 0.410734 0.607554 Li\n0.882930 0.087076 0.315974 Li\n0.274039 0.762647 0.035693 Mn\n0.725963 0.237353 0.964308 Mn\n0.864142 0.682383 0.237226 P\n0.685142 0.800481 0.805649 P\n0.135859 0.317617 0.762774 P\n0.314859 0.199518 0.194351 P\n0.379825 0.336845 0.387939 O\n0.979012 0.261393 0.568862 O\n0.996387 0.183078 0.819988 O\n0.530629 0.702265 0.211170 O\n0.448554 0.015926 0.177446 O\n0.449715 0.285755 0.095704 O\n0.620177 0.663154 0.612060 O\n0.020990 0.738607 0.431139 O\n0.551447 0.984074 0.822553 O\n0.469370 0.297734 0.788829 O\n0.003616 0.816922 0.180011 O\n0.914887 0.479637 0.121522 O\n0.085115 0.520361 0.878477 O\n0.025088 0.840716 0.876835 O\n0.550286 0.714244 0.904296 O\n0.974915 0.159283 0.123165 O\n",
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"created_at": "2022-09-04T14:38:29.199095Z",
"updated_at": "2022-09-04T14:38:29.199111Z",
"structure_string": "Hg6 As16 S16 Br12\n1.0\n0.000000 9.272473 -0.245736\n11.687104 0.000000 0.000000\n0.000000 -3.786271 -12.821129\nHg As S Br\n6 16 16 12\ndirect\n0.249441 0.792011 0.310329 Hg\n0.750559 0.292011 0.189671 Hg\n0.249441 0.707989 0.810329 Hg\n0.750559 0.207989 0.689671 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.639218 0.645069 0.310024 As\n0.647020 0.576534 0.926362 As\n0.352980 0.423466 0.073638 As\n0.602947 0.866384 -0.000802 As\n0.397053 0.133615 0.000802 As\n0.602947 0.633615 0.499198 As\n0.352980 0.076534 0.573638 As\n0.904779 0.819576 0.488086 As\n0.360782 0.145069 0.189976 As\n0.904779 0.680423 0.988086 As\n0.639218 0.854931 0.810024 As\n0.095221 0.319577 0.011914 As\n0.397053 0.366385 0.500802 As\n0.095221 0.180423 0.511914 As\n0.647020 0.923465 0.426362 As\n0.360782 0.354931 0.689976 As\n0.884763 0.800944 0.850928 S\n0.884763 0.699055 0.350928 S\n0.510239 0.813357 0.510597 S\n0.163616 0.184314 0.908760 S\n0.510239 0.686643 0.010597 S\n0.489761 0.186643 0.489403 S\n0.115236 0.199056 0.149072 S\n0.836384 0.815686 0.091240 S\n0.441620 0.329311 0.227643 S\n0.115237 0.300944 0.649072 S\n0.163616 0.315686 0.408760 S\n0.558380 0.829310 0.272357 S\n0.489761 0.313357 -0.010597 S\n0.558380 0.670689 0.772357 S\n0.441620 0.170689 0.727644 S\n0.836384 0.684314 0.591240 S\n0.267092 0.917612 0.775746 Br\n0.732908 0.082388 0.224255 Br\n0.237082 0.619243 0.568399 Br\n0.237082 0.880756 0.068399 Br\n0.131610 0.978579 0.335425 Br\n0.868390 0.021421 0.664575 Br\n0.762918 0.119244 0.931601 Br\n0.762918 0.380756 0.431601 Br\n0.131610 0.521421 0.835425 Br\n0.868390 0.478579 0.164575 Br\n0.732908 0.417612 0.724255 Br\n0.267092 0.582388 0.275746 Br\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Hg",
"As",
"S",
"Br"
],
"chemical_system": "As-Br-Hg-S",
"density": 4.59424038184588,
"density_atomic": 0.035707179299235864,
"volume": 1400.2786269110313,
"volume_molar": 16.865349988955508,
"formula_full": "Hg6 As16 S16 Br12",
"formula_reduced": "Hg3As8(S4Br3)2",
"formula_anonymous": "A3B6C8D8",
"energy_above_hull": 1.4288668972,
"spacegroup": 14
},
{
"id": "jvasp-26767",
"created_at": "2022-09-04T14:38:29.141957Z",
"updated_at": "2022-09-04T14:38:29.141978Z",
"structure_string": "Ba4 Sn4 Hg4 S16\n1.0\n6.693170 0.000000 0.000000\n0.000000 10.876261 0.000000\n0.000000 0.000000 10.979492\nBa Sn Hg S\n4 4 4 16\ndirect\n0.037375 0.000000 0.500000 Ba\n0.537375 0.500000 0.000000 Ba\n0.569645 0.500000 0.500000 Ba\n0.069645 0.000000 0.000000 Ba\n0.537320 0.790305 0.262836 Sn\n0.037320 0.290305 0.237164 Sn\n0.037320 0.709695 0.762836 Sn\n0.537320 0.209695 0.737163 Sn\n0.517729 0.824725 0.694125 Hg\n0.017729 0.324725 0.805875 Hg\n0.517729 0.175275 0.305875 Hg\n0.017729 0.675275 0.194125 Hg\n0.249083 0.274794 0.421319 S\n0.840738 0.903777 0.756276 S\n0.297261 0.951345 0.255983 S\n0.340738 0.403777 0.743724 S\n0.840738 0.096223 0.243724 S\n0.340738 0.596223 0.256276 S\n0.797261 0.548655 0.755983 S\n0.249083 0.725206 0.578680 S\n0.763960 0.233905 0.571010 S\n0.749083 0.774794 0.078681 S\n0.297261 0.048655 0.744017 S\n0.797261 0.451345 0.244017 S\n0.749083 0.225206 0.921319 S\n0.763960 0.766095 0.428990 S\n0.263960 0.733905 0.928990 S\n0.263960 0.266095 0.071010 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S-Sn",
"density": 4.860571477936915,
"density_atomic": 0.035031949653531284,
"volume": 799.2703882290933,
"volume_molar": 17.190424225769455,
"formula_full": "Ba4 Sn4 Hg4 S16",
"formula_reduced": "BaSnHgS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.8609046099999997,
"spacegroup": 34
}
]
}