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{
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{
"id": "jvasp-85754",
"created_at": "2022-09-04T14:35:59.260376Z",
"updated_at": "2022-09-04T14:35:59.260400Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n6.272476 -0.022876 1.496909\n0.875423 8.128366 0.501073\n0.222430 -0.055909 9.742015\nAl Se Cl\n2 2 14\ndirect\n0.184324 0.974619 0.513887 Al\n0.477045 0.406389 0.943675 Al\n0.867265 0.370227 0.306571 Se\n0.010804 0.003867 0.979345 Se\n0.656414 0.175800 0.870384 Cl\n0.777243 0.010026 0.192949 Cl\n0.289796 0.892143 0.052742 Cl\n0.933643 0.781172 0.894718 Cl\n-0.067915 0.516550 0.724047 Cl\n-0.025140 0.597589 0.341519 Cl\n0.480441 0.588809 0.772898 Cl\n0.553239 0.509994 0.120135 Cl\n0.626870 0.336042 0.499296 Cl\n0.258423 0.171159 0.349676 Cl\n0.396792 0.762875 0.434464 Cl\n0.853673 0.937087 0.551681 Cl\n0.136913 0.356084 0.012860 Cl\n0.266971 0.069766 0.697356 Cl\n",
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"elements": [
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{
"id": "jvasp-98302",
"created_at": "2022-09-04T14:36:00.022458Z",
"updated_at": "2022-09-04T14:36:00.022483Z",
"structure_string": "H36 Br4 O16\n1.0\n6.529724 0.170658 -2.280859\n0.389294 11.303198 0.296321\n0.193202 0.184085 7.206064\nH Br O\n36 4 16\ndirect\n0.330629 0.168428 0.987829 H\n0.867441 0.745390 0.293512 H\n0.919043 0.654894 0.491188 H\n0.339308 0.435044 0.523588 H\n0.187823 0.320517 0.489179 H\n0.656906 0.874935 0.661102 H\n0.807703 0.836677 0.533961 H\n0.618904 0.518957 0.671053 H\n0.572492 0.147199 0.387661 H\n0.605435 0.993820 0.435437 H\n0.367370 0.060093 0.343553 H\n0.854647 0.505942 0.169695 H\n0.004095 0.509889 0.043268 H\n0.141558 0.439080 0.315084 H\n0.988985 0.029005 0.952019 H\n0.905918 0.001777 0.734927 H\n0.127928 0.231313 0.719905 H\n0.110011 0.145232 0.547525 H\n0.470587 0.518314 0.801536 H\n0.347349 0.758105 0.371624 H\n0.347144 0.309538 0.004525 H\n0.702391 0.848883 0.031761 H\n0.861030 0.751017 0.003279 H\n0.943499 0.177890 0.159767 H\n0.783534 0.258111 0.952337 H\n0.051308 0.257992 0.038141 H\n0.031039 0.667360 0.837052 H\n0.161854 0.753665 0.983699 H\n0.578837 0.169307 0.818224 H\n0.642857 0.263685 0.680384 H\n0.403346 0.862198 0.110713 H\n0.494090 0.730058 0.140562 H\n0.629039 0.331260 0.361172 H\n0.829081 0.251815 0.491598 H\n0.156785 0.742958 0.476534 H\n0.380840 0.658114 0.563243 H\n0.514510 0.486861 0.125614 Br\n0.459728 -0.004096 0.868478 Br\n0.063800 0.008221 0.308997 Br\n0.943871 0.490756 0.702976 Br\n-0.001991 0.519186 0.177199 O\n0.513609 0.066681 0.345679 O\n0.471752 0.530922 0.663454 O\n0.724262 0.902672 0.566971 O\n0.255370 0.383150 0.423123 O\n0.938013 0.735872 0.442440 O\n0.084805 0.228567 0.575253 O\n0.316919 0.739748 0.500054 O\n0.389536 0.782543 0.168296 O\n0.614332 0.253863 0.808135 O\n0.027646 0.746859 0.886290 O\n0.925696 0.257811 0.084510 O\n0.756718 0.765859 0.073419 O\n0.251772 0.245701 0.973871 O\n0.676358 0.259730 0.453346 O\n0.949370 0.066995 0.819315 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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{
"id": "jvasp-42757",
"created_at": "2022-09-04T14:35:59.799098Z",
"updated_at": "2022-09-04T14:35:59.799121Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n6.055639 0.115214 0.018189\n-2.926141 5.237106 -0.003743\n-2.979342 -1.790494 9.711324\nLi Fe O F\n5 7 3 13\ndirect\n0.474777 0.731807 0.258415 Li\n0.870398 0.179251 0.566153 Li\n0.095355 0.806726 0.436507 Li\n0.030174 0.768166 0.745514 Li\n0.123759 0.319442 0.930186 Li\n0.932414 0.697367 0.075173 Fe\n0.515439 0.020403 0.013363 Fe\n0.958704 0.247887 0.245402 Fe\n0.512934 0.240885 0.241746 Fe\n0.482627 0.491867 0.521723 Fe\n0.491277 0.281994 0.732806 Fe\n0.487649 0.711007 0.731259 Fe\n0.229603 0.368375 0.621029 O\n0.299059 0.893566 0.133325 O\n0.742522 0.379154 0.121583 O\n0.732487 0.093068 0.374156 F\n0.750427 0.871082 0.133263 F\n0.235248 0.610601 0.372216 F\n0.237850 0.367972 0.133575 F\n0.238533 0.134578 0.368526 F\n0.700459 0.592207 0.375056 F\n0.770132 0.868799 0.631448 F\n0.786811 0.647641 0.866934 F\n0.772481 0.397811 0.632824 F\n0.264968 0.126136 0.868896 F\n0.265244 0.887102 0.630387 F\n0.722699 0.111057 0.865720 F\n0.275981 0.654061 0.872816 F\n",
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{
"id": "jvasp-45852",
"created_at": "2022-09-04T14:35:59.989913Z",
"updated_at": "2022-09-04T14:35:59.989938Z",
"structure_string": "Li2 Nb2 Fe3 O10\n1.0\n5.141026 -0.082165 0.091796\n0.997517 4.968000 0.079154\n2.614293 1.817765 7.428868\nLi Nb Fe O\n2 2 3 10\ndirect\n0.635232 0.485029 0.579466 Li\n0.429709 0.415140 0.245505 Li\n0.937553 0.055059 0.311701 Nb\n0.063331 0.897958 0.677715 Nb\n0.490901 0.005533 0.986588 Fe\n0.989178 0.676473 0.098366 Fe\n0.991397 0.308192 0.896566 Fe\n0.782166 0.838955 0.555040 O\n0.773590 0.650989 0.953011 O\n0.750883 0.020416 0.139141 O\n0.215732 0.925073 0.871829 O\n0.759991 0.194287 0.767223 O\n0.225598 0.111960 0.440097 O\n0.229080 0.770025 0.207491 O\n0.766487 0.432407 0.315993 O\n0.211282 0.318223 0.077073 O\n0.234954 0.530610 0.678053 O\n",
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{
"id": "jvasp-43806",
"created_at": "2022-09-04T14:36:00.561600Z",
"updated_at": "2022-09-04T14:36:00.561626Z",
"structure_string": "V5 O12\n1.0\n4.897608 -0.022739 -0.007832\n0.042215 5.262350 0.010527\n-0.003342 0.880472 7.325043\nV O\n5 12\ndirect\n0.975474 0.020055 0.984195 V\n0.523871 0.489323 0.515371 V\n0.030349 -0.004400 0.519249 V\n0.467242 0.496233 0.978069 V\n0.006785 0.594991 0.274047 V\n0.317552 0.776579 0.924855 O\n0.196064 0.655263 0.521367 O\n0.814402 0.621742 0.071796 O\n0.327934 0.458550 0.232731 O\n0.612412 0.473755 0.736323 O\n0.838177 0.300589 0.413230 O\n0.105697 0.935083 0.226543 O\n0.677758 0.145830 0.035262 O\n0.894006 0.961480 0.732668 O\n0.711860 0.759672 0.419601 O\n0.175176 0.283595 0.930619 O\n0.325255 0.150253 0.543374 O\n",
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{
"id": "jvasp-98342",
"created_at": "2022-09-04T14:36:00.694721Z",
"updated_at": "2022-09-04T14:36:00.694750Z",
"structure_string": "V2 H20 S2 O20\n1.0\n6.542802 -0.798307 0.201861\n-1.678327 11.081415 -1.358854\n0.129877 -0.628234 6.612697\nV H S O\n2 20 2 20\ndirect\n0.399369 0.750093 0.575498 V\n0.091262 0.241927 0.053651 V\n0.630579 0.211809 0.105224 H\n-0.193988 0.749315 0.506910 H\n0.698558 0.641169 0.632743 H\n0.145401 0.405387 0.684676 H\n0.170255 0.473122 0.677701 H\n0.551138 0.599760 -0.003005 H\n0.620483 0.604904 0.084971 H\n0.265131 0.139232 0.610058 H\n0.794197 0.165299 0.662234 H\n0.302144 0.445649 0.245913 H\n0.794775 0.877462 0.205889 H\n0.331898 -0.003065 -0.051046 H\n0.650851 -0.064375 -0.003174 H\n0.233919 -0.048501 0.485449 H\n0.647258 -0.010930 0.495628 H\n0.084691 0.005774 0.381819 H\n0.844424 0.146842 0.422096 H\n0.303096 0.759468 0.922907 H\n0.796101 0.848544 0.885325 H\n0.340204 -0.024152 0.173624 H\n0.057876 0.602163 0.159718 S\n0.709327 0.377262 0.500788 S\n0.655278 0.473823 0.658943 O\n0.390483 -0.048718 0.029879 O\n0.789600 0.916665 0.004082 O\n-0.111109 0.552076 0.298689 O\n0.232321 0.025332 0.420707 O\n0.729836 0.126416 0.525605 O\n0.294334 0.206447 0.744474 O\n0.867226 0.274105 0.939414 O\n0.079176 0.733317 0.153555 O\n0.032534 0.196159 0.270862 O\n0.217032 0.128442 0.897985 O\n0.698346 0.166485 -0.014597 O\n0.236768 0.840846 0.593170 O\n0.606103 0.891304 0.446568 O\n0.347472 0.696214 0.814146 O\n0.274825 0.388503 0.109388 O\n0.319003 0.625588 0.379428 O\n0.553662 0.313129 0.338542 O\n0.808612 0.871325 0.359895 O\n-0.290454 0.728394 0.622683 O\n",
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{
"id": "jvasp-85783",
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"updated_at": "2022-09-04T14:36:01.194257Z",
"structure_string": "P4 H12\n1.0\n9.777597 -1.744899 -1.161149\n-3.959534 2.991694 2.856788\n-0.129528 0.783056 10.508227\nP H\n4 12\ndirect\n0.887954 0.757870 0.355587 P\n0.005799 0.337395 0.790908 P\n0.332314 0.110762 0.753142 P\n0.535647 0.651432 0.967331 P\n0.716042 0.207560 0.187633 H\n0.655506 0.258656 0.564916 H\n0.144216 -0.019823 0.818003 H\n0.009772 0.156587 0.544498 H\n0.555448 0.877000 0.238553 H\n0.663429 0.406239 0.333763 H\n0.092605 0.695614 0.600867 H\n0.915258 0.091144 0.301990 H\n0.240293 0.742231 0.944185 H\n0.626637 0.050470 0.939403 H\n0.467005 0.347041 0.153740 H\n0.152077 0.329826 0.505484 H\n",
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{
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"updated_at": "2022-09-04T14:36:01.352192Z",
"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
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{
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"structure_string": "V6 O7 F5\n1.0\n4.603064 0.001247 -0.026268\n0.097583 5.512425 0.077597\n0.112182 0.597698 7.657779\nV O F\n6 7 5\ndirect\n0.524674 0.833235 0.642213 V\n0.491698 0.493261 0.997081 V\n0.502860 0.185043 0.365462 V\n-0.000617 0.344781 0.674284 V\n0.973516 0.644236 0.311428 V\n0.007390 0.000169 0.006371 V\n0.192622 0.292304 0.905267 O\n0.300749 0.454627 0.235398 O\n0.299075 0.135929 0.575123 O\n0.692021 0.544225 0.765028 O\n0.796827 0.696183 0.093347 O\n0.799850 0.374871 0.439183 O\n0.711947 0.870800 0.425614 O\n0.215751 0.960328 0.235338 F\n0.793390 0.036759 0.772213 F\n0.698967 0.194904 0.113113 F\n0.295447 0.799240 0.886528 F\n0.203816 0.639098 0.557007 F\n",
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"id": "jvasp-42828",
"created_at": "2022-09-04T14:36:03.427021Z",
"updated_at": "2022-09-04T14:36:03.427044Z",
"structure_string": "Li14 Fe2 O8 F4\n1.0\n-5.347230 0.065616 0.654077\n2.527265 5.042868 -1.653782\n1.023399 0.180008 -9.962955\nLi Fe O F\n14 2 8 4\ndirect\n0.076436 0.022072 0.783651 Li\n0.028185 0.121490 0.250362 Li\n0.448515 0.557199 0.721379 Li\n0.486119 -0.016700 0.402212 Li\n0.002020 0.521473 0.118126 Li\n0.966549 0.196742 0.468055 Li\n0.501220 0.779820 0.933511 Li\n0.524250 0.856494 0.176114 Li\n0.527691 0.347837 0.029105 Li\n0.016479 0.724325 0.574158 Li\n0.982065 0.458104 0.880608 Li\n0.586819 0.157727 0.643807 Li\n0.505442 0.390779 0.244844 Li\n0.007540 0.639770 0.346930 Li\n0.068532 -0.024852 0.031871 Fe\n0.488500 0.540260 0.444008 Fe\n0.785319 0.875689 0.383118 O\n0.213782 0.462527 0.287722 O\n0.281413 0.636837 0.527660 O\n0.223720 0.303748 0.887839 O\n0.173466 0.776241 0.956936 O\n0.668826 0.317522 0.444331 O\n0.305014 0.052300 0.198803 O\n0.723942 0.674867 0.101356 O\n0.799163 0.212581 0.063908 F\n0.188736 0.053491 0.618825 F\n0.747335 0.470702 0.710841 F\n0.672939 0.890974 0.769903 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.5818870976418213,
"density_atomic": 0.1054510560298171,
"volume": 265.52602746892154,
"volume_molar": 5.710839688790972,
"formula_full": "Li14 Fe2 O8 F4",
"formula_reduced": "Li7Fe(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 1.399706433214286,
"spacegroup": 1
},
{
"id": "jvasp-48426",
"created_at": "2022-09-04T14:36:03.527834Z",
"updated_at": "2022-09-04T14:36:03.527852Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.592396 0.005298 -0.027405\n1.662279 5.358618 -0.044225\n2.051859 1.519982 6.755423\nMn O F\n6 5 7\ndirect\n0.666522 0.712143 0.837919 Mn\n0.357795 0.322254 0.669935 Mn\n0.669135 0.622164 0.310358 Mn\n0.309180 0.333740 0.171892 Mn\n0.985659 0.007519 0.495384 Mn\n0.991666 0.022177 0.002649 Mn\n0.654148 0.038487 0.666186 O\n0.963568 0.339431 0.327823 O\n0.432718 0.412116 0.376971 O\n0.770208 0.792362 0.031678 O\n0.230804 0.234900 0.959979 O\n0.058945 0.637957 0.659450 F\n0.356741 0.932347 0.340284 F\n0.886231 0.867967 0.310283 F\n0.585058 0.582104 0.637303 F\n0.106344 0.097171 0.696878 F\n0.291988 0.711906 0.004004 F\n0.683302 0.333259 0.001025 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.438771778936503,
"density_atomic": 0.08867376632534348,
"volume": 202.991265014707,
"volume_molar": 6.791344283161274,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.4256479403208813,
"spacegroup": 1
}
]
}