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{
"id": "jvasp-30112",
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"updated_at": "2022-09-04T14:37:59.347262Z",
"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n5.788147 -0.030025 4.141174\n-6.958974 11.742629 0.000000\n-5.788147 0.030025 4.141174\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.515970 0.750000 0.515970 Zr\n0.484029 0.250000 0.484029 Zr\n0.084104 0.786848 0.657843 Cd\n0.657843 0.713153 0.084104 Cd\n0.915895 0.213152 0.342156 Cd\n0.342156 0.286848 0.915895 Cd\n0.964428 0.112195 0.030156 H\n0.030156 0.387805 0.964428 H\n0.309782 0.950880 0.356826 H\n0.356827 0.549120 0.309781 H\n0.180430 0.019403 0.376025 H\n0.643173 0.450880 0.690217 H\n0.969844 0.612195 0.035571 H\n0.376025 0.480597 0.180430 H\n0.623974 0.519404 0.819568 H\n0.690218 0.049120 0.643172 H\n0.035571 0.887805 0.969843 H\n0.819569 0.980597 0.623974 H\n-0.000220 0.098655 0.833833 H\n0.002432 0.641477 0.333716 H\n0.333716 0.858523 0.002432 H\n0.833833 0.401345 -0.000220 H\n0.666283 0.141477 0.997567 H\n0.799465 0.527618 0.338427 H\n0.997567 0.358523 0.666283 H\n0.200534 0.472382 0.661572 H\n0.661572 0.027618 0.200534 H\n0.000220 0.901345 0.166166 H\n0.166167 0.598655 0.000219 H\n0.338428 0.972382 0.799465 H\n0.626574 0.444808 0.829508 O\n0.829508 0.055192 0.626573 O\n0.373426 0.555192 0.170491 O\n0.170492 0.944808 0.373425 O\n0.958054 0.375036 0.076192 O\n0.076192 0.124965 0.958054 O\n0.041945 0.624965 0.923807 O\n0.756826 0.101251 0.119023 O\n0.119023 0.398749 0.756826 O\n0.243173 0.898749 0.880976 O\n0.880976 0.601251 0.243173 O\n0.923807 0.875036 0.041945 O\n0.506428 0.919823 0.353391 F\n0.353392 0.580177 0.506427 F\n0.541970 0.223083 0.811755 F\n0.811755 0.276917 0.541970 F\n0.458029 0.776917 0.188244 F\n0.188245 0.723083 0.458029 F\n0.543306 0.212112 0.248106 F\n0.751893 0.712112 0.456693 F\n0.456694 0.787888 0.751893 F\n0.384846 0.359872 0.183295 F\n0.183295 0.140128 0.384846 F\n0.615153 0.640128 0.816704 F\n0.816704 0.859872 0.615153 F\n0.646608 0.419823 0.493572 F\n0.248106 0.287888 0.543306 F\n0.493572 0.080177 0.646607 F\n",
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{
"id": "jvasp-21594",
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"updated_at": "2022-09-04T14:37:59.680257Z",
"structure_string": "Ba2 Nd2 Cu2 B2 O10\n1.0\n5.547599 -0.000000 0.000000\n-0.000000 5.547599 -0.000000\n-0.000000 -0.000000 7.577454\nBa Nd Cu B O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.510070 Ba\n0.000000 0.000000 0.510070 Ba\n0.500000 0.500000 0.003490 Nd\n0.000000 0.000000 0.003490 Nd\n0.000000 0.500000 0.780683 Cu\n0.500000 0.000000 0.780683 Cu\n0.500000 0.000000 0.266151 B\n0.000000 0.500000 0.266151 B\n0.247650 0.252350 0.797348 O\n0.252350 0.752350 0.797348 O\n0.655437 0.844563 0.178273 O\n0.844563 0.344563 0.178273 O\n0.344563 0.155437 0.178273 O\n0.000000 0.500000 0.449761 O\n0.155437 0.655437 0.178273 O\n0.752350 0.747650 0.797348 O\n0.500000 0.000000 0.449761 O\n0.747650 0.247650 0.797348 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ba2 Nd2 Cu2 B2 O10",
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{
"id": "jvasp-46760",
"created_at": "2022-09-04T14:38:01.825728Z",
"updated_at": "2022-09-04T14:38:01.825758Z",
"structure_string": "Li4 Ti1 Mn3 P4 O16\n1.0\n0.000000 4.727147 -0.002155\n6.104367 0.000000 0.000000\n0.000000 -0.018212 -10.487832\nLi Ti Mn P O\n4 1 3 4 16\ndirect\n-0.000820 0.252269 0.996785 Li\n-0.000820 0.747732 0.996785 Li\n0.499458 0.748855 0.502437 Li\n0.499458 0.251145 0.502437 Li\n0.026575 0.000000 0.279065 Ti\n0.971645 0.500000 0.718678 Mn\n0.527549 0.500000 0.218813 Mn\n0.472042 0.000000 0.780983 Mn\n0.080918 0.500000 0.409124 P\n0.414060 0.500000 0.909248 P\n0.590580 0.000000 0.092528 P\n0.913566 0.000000 0.590222 P\n0.210857 0.702936 0.337744 O\n0.238135 0.000000 0.591794 O\n0.266594 0.000000 0.095482 O\n0.281052 0.297426 0.839703 O\n0.281052 0.702574 0.839703 O\n0.288570 0.500000 0.046313 O\n0.714603 0.000000 0.955864 O\n0.780438 0.202406 0.659600 O\n0.728302 0.200836 0.163352 O\n0.738714 0.500000 0.907383 O\n0.756691 0.500000 0.408031 O\n0.780438 0.797595 0.659600 O\n0.210857 0.297065 0.337744 O\n0.787821 0.000000 0.452801 O\n0.728302 0.799165 0.163352 O\n0.213374 0.500000 0.544429 O\n",
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{
"id": "jvasp-46795",
"created_at": "2022-09-04T14:38:08.322574Z",
"updated_at": "2022-09-04T14:38:08.322599Z",
"structure_string": "Li4 Sc2 P2 C2 O14\n1.0\n0.000000 4.804979 0.090515\n6.528101 0.000000 0.000000\n0.000000 -0.291243 -8.777435\nLi Sc P C O\n4 2 2 2 14\ndirect\n0.789881 0.000680 0.199651 Li\n0.789881 0.499319 0.199651 Li\n0.210120 0.500680 0.800350 Li\n0.210120 -0.000680 0.800350 Li\n0.233850 0.250000 0.359077 Sc\n0.766151 0.750000 0.640924 Sc\n0.280294 0.750000 0.408590 P\n0.719707 0.250000 0.591411 P\n0.261086 0.250000 0.062355 C\n0.738915 0.750000 0.937646 C\n0.525027 0.750000 0.837641 O\n0.832970 0.058897 0.675688 O\n0.832970 0.441103 0.675688 O\n0.197653 0.750000 0.578209 O\n0.394883 0.250000 0.583486 O\n0.605118 0.750000 0.416515 O\n0.018670 0.250000 0.122885 O\n0.167031 0.558897 0.324313 O\n0.167031 0.941103 0.324313 O\n0.474974 0.250000 0.162361 O\n0.981331 0.750000 0.877116 O\n0.709666 0.750000 0.080220 O\n0.802348 0.250000 0.421792 O\n0.290335 0.250000 0.919781 O\n",
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{
"id": "jvasp-49240",
"created_at": "2022-09-04T14:38:15.931505Z",
"updated_at": "2022-09-04T14:38:15.931524Z",
"structure_string": "Sr3 Ta1 Ga3 Si2 O14\n1.0\n4.180746 -7.241265 -0.000000\n4.180746 7.241265 0.000000\n-0.000000 -0.000000 5.119142\nSr Ta Ga Si O\n3 1 3 2 14\ndirect\n0.428658 0.428658 0.000000 Sr\n0.000000 0.571343 0.000000 Sr\n0.571343 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Ta\n0.746169 0.746169 0.500000 Ga\n0.253832 0.000000 0.500000 Ga\n0.000000 0.253832 0.500000 Ga\n0.333334 0.666667 0.463606 Si\n0.666667 0.333334 0.536393 Si\n0.692108 0.525716 0.672025 O\n0.666667 0.333334 0.221321 O\n0.333334 0.666667 0.778678 O\n0.307894 0.833608 0.327975 O\n0.166393 0.474285 0.327975 O\n0.525716 0.692108 0.327975 O\n0.093560 0.871360 0.769250 O\n0.871360 0.093560 0.230749 O\n0.222200 0.128640 0.230749 O\n0.833608 0.307894 0.672025 O\n0.128640 0.222200 0.769250 O\n0.777801 0.906441 0.769250 O\n0.906441 0.777801 0.230749 O\n0.474285 0.166393 0.672025 O\n",
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{
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"created_at": "2022-09-04T14:38:18.167972Z",
"updated_at": "2022-09-04T14:38:18.167992Z",
"structure_string": "Sr1 La1 Ti1 Mn1 O6\n1.0\n4.803870 -0.004819 2.717787\n1.582759 4.535644 2.717787\n-0.006793 -0.004819 5.519374\nSr La Ti Mn O\n1 1 1 1 6\ndirect\n0.749995 0.749993 0.749994 Sr\n0.250635 0.250634 0.250635 La\n0.000771 0.000771 0.000771 Ti\n0.499998 0.499997 0.499997 Mn\n0.202935 0.751509 0.294342 O\n0.751511 0.294341 0.202935 O\n0.294342 0.202934 0.751510 O\n0.247727 0.692422 0.809670 O\n0.692423 0.809669 0.247727 O\n0.809671 0.247726 0.692422 O\n",
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"created_at": "2022-09-04T14:38:29.083151Z",
"updated_at": "2022-09-04T14:38:29.083188Z",
"structure_string": "K2 Cu2 C2 O6 F2\n1.0\n4.014058 0.000000 0.000000\n0.000000 5.095228 0.000000\n0.000000 0.000000 8.998435\nK Cu C O F\n2 2 2 6 2\ndirect\n0.500000 0.708859 0.077338 K\n0.500000 0.291142 0.577339 K\n0.000000 0.789611 0.732739 Cu\n0.000000 0.210389 0.232738 Cu\n0.000000 0.784730 0.413662 C\n0.000000 0.215270 0.913663 C\n0.000000 0.328407 0.787713 O\n0.000000 0.040627 0.425069 O\n0.000000 0.645891 0.534883 O\n0.000000 0.671594 0.287713 O\n0.000000 0.354109 0.034883 O\n0.000000 0.959374 0.925069 O\n0.500000 0.806629 0.728599 F\n0.500000 0.193372 0.228599 F\n",
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{
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"created_at": "2022-09-04T14:38:29.830938Z",
"updated_at": "2022-09-04T14:38:29.830967Z",
"structure_string": "K2 Sr2 Nb4 O12 F2\n1.0\n3.907790 0.000043 -0.000255\n-0.000037 7.779363 -0.000072\n-1.953332 -3.889461 11.209787\nK Sr Nb O F\n2 2 4 12 2\ndirect\n0.237142 0.237113 0.474225 K\n0.762858 0.762886 0.525775 K\n-0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.607938 0.353797 0.215841 Nb\n0.607932 0.862045 0.215841 Nb\n0.392062 0.646203 0.784159 Nb\n0.392067 0.137955 0.784159 Nb\n0.594725 0.594705 0.189410 O\n0.084626 0.332240 0.169218 O\n0.915380 0.163027 0.830782 O\n0.312382 0.593744 0.624825 O\n0.405275 0.405295 0.810590 O\n0.422331 0.922350 0.844699 O\n0.915374 0.667760 0.830782 O\n0.084619 0.836972 0.169218 O\n0.687618 0.406256 0.375175 O\n0.577669 0.077650 0.155301 O\n0.312392 0.031080 0.624825 O\n0.687607 0.968919 0.375175 O\n0.500000 0.276842 0.000000 F\n0.499999 0.723157 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:38:33.770286Z",
"updated_at": "2022-09-04T14:38:33.770314Z",
"structure_string": "Na6 Mn2 As2 C2 O14\n1.0\n0.000000 5.174364 -0.030519\n6.893665 0.000000 0.000000\n0.000000 0.009540 -9.214777\nNa Mn As C O\n6 2 2 2 14\ndirect\n0.239741 0.749999 0.081229 Na\n0.755060 0.001701 0.250237 Na\n0.755060 0.498299 0.250237 Na\n0.244939 0.501701 0.749763 Na\n0.244939 -0.001701 0.749763 Na\n0.760258 0.250000 0.918771 Na\n0.222968 0.250000 0.354005 Mn\n0.777031 0.749999 0.645995 Mn\n0.694395 0.250000 0.588012 As\n0.305604 0.749999 0.411989 As\n0.264531 0.250000 0.056380 C\n0.735468 0.749999 0.943621 C\n0.529171 0.749999 0.863947 O\n0.777686 0.053035 0.693253 O\n0.777686 0.446965 0.693253 O\n0.361382 0.250000 0.567635 O\n0.173939 0.749999 0.583446 O\n0.826061 0.250000 0.416554 O\n0.716399 0.749999 0.084053 O\n0.222313 0.553034 0.306747 O\n0.222313 0.946965 0.306747 O\n0.470828 0.250000 0.136054 O\n0.038405 0.250000 0.118752 O\n0.961594 0.749999 0.881248 O\n0.638617 0.749999 0.432366 O\n0.283600 0.250000 0.915947 O\n",
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"formula_full": "Na6 Mn2 As2 C2 O14",
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{
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"created_at": "2022-09-04T14:38:34.569162Z",
"updated_at": "2022-09-04T14:38:34.569189Z",
"structure_string": "Li4 Al2 P2 C2 O14\n1.0\n0.000000 4.960440 0.020182\n6.173523 0.000000 0.000000\n0.000000 -0.574446 -8.294322\nLi Al P C O\n4 2 2 2 14\ndirect\n0.776467 0.015455 0.210286 Li\n0.776467 0.484545 0.210286 Li\n0.223532 0.515455 0.789714 Li\n0.223532 0.984544 0.789714 Li\n0.208450 0.250000 0.345846 Al\n0.791549 0.750000 0.654154 Al\n0.272784 0.750000 0.423470 P\n0.727215 0.250000 0.576530 P\n0.266992 0.250000 0.060036 C\n0.733007 0.750000 0.939964 C\n0.535096 0.750000 0.823971 O\n0.818210 0.050391 0.675428 O\n0.818210 0.449609 0.675428 O\n0.143718 0.750000 0.588065 O\n0.415771 0.250000 0.539053 O\n0.584228 0.750000 0.460947 O\n0.028036 0.250000 0.116776 O\n0.181789 0.550390 0.324572 O\n0.181789 0.949609 0.324572 O\n0.464903 0.250000 0.176030 O\n0.971963 0.750000 0.883224 O\n0.691932 0.750000 0.088000 O\n0.856281 0.250000 0.411935 O\n0.308067 0.250000 0.912000 O\n",
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{
"id": "jvasp-112085",
"created_at": "2022-09-04T14:38:41.429359Z",
"updated_at": "2022-09-04T14:38:41.429392Z",
"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.748666101736721,
"density_atomic": 0.10003120876780205,
"volume": 199.93760193806216,
"volume_molar": 6.020261910439296,
"formula_full": "Al1 H8 C5 Cl1 O5",
"formula_reduced": "AlH8C5ClO5",
"formula_anonymous": "ABC5D5E8",
"energy_above_hull": 4.039540718375,
"spacegroup": 1
},
{
"id": "jvasp-113077",
"created_at": "2022-09-04T14:38:42.151358Z",
"updated_at": "2022-09-04T14:38:42.151375Z",
"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n6.300551 -0.019019 4.411558\n0.002271 6.300580 4.411558\n-0.013340 -0.013295 8.834682\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.644945 -0.001002 0.347825 Na\n0.348140 -0.003875 0.003985 Na\n0.003875 0.651860 -0.003984 Na\n0.001002 0.355055 0.652175 Na\n0.748674 0.251326 0.500000 Al\n0.249000 0.252149 0.258594 Al\n0.747851 0.751000 0.741406 Al\n0.491086 0.488272 0.758695 Si\n0.253626 0.746374 0.500000 Si\n0.511728 0.508914 0.241305 Si\n0.999646 0.000353 0.000000 Cl\n0.997689 0.290755 0.435137 O\n0.710271 0.448358 0.280211 O\n0.289403 0.423055 0.997061 O\n0.012004 0.698174 0.698380 O\n0.551642 0.289729 0.719789 O\n0.709245 0.002311 0.564863 O\n0.301826 0.987996 0.301621 O\n0.414976 0.696342 0.588044 O\n0.436058 0.303296 0.284260 O\n0.696704 0.563942 0.715740 O\n0.576945 0.710597 0.002939 O\n0.303658 0.585024 0.411957 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Na-O-Si",
"density": 2.289656876110772,
"density_atomic": 0.06544257246998021,
"volume": 351.4531769140119,
"volume_molar": 9.202176095327662,
"formula_full": "Na4 Al3 Si3 Cl1 O12",
"formula_reduced": "Na4Al3Si3ClO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 2.126910707282609,
"spacegroup": 5
}
]
}