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{
"id": "jvasp-33069",
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"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
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{
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"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:14.019626Z",
"structure_string": "Sb2 Cl2 O4 F12\n1.0\n5.737595 0.000000 0.000000\n0.000000 7.091002 0.172594\n0.000000 0.176385 7.126359\nSb Cl O F\n2 2 4 12\ndirect\n-0.007806 0.249999 0.750000 Sb\n0.007806 0.750000 0.250000 Sb\n0.629186 0.250000 0.250000 Cl\n0.370815 0.749999 0.750000 Cl\n0.499778 0.719025 0.918715 O\n0.500223 0.219026 0.418715 O\n0.500223 0.280974 0.081284 O\n0.499778 0.780974 0.581284 O\n0.756799 0.933242 0.212009 F\n0.001220 0.789651 0.513776 F\n0.243202 0.066757 0.787990 F\n-0.001220 0.289652 0.013777 F\n0.756799 0.566757 0.287990 F\n0.243202 0.433242 0.712010 F\n0.762713 0.057695 0.789493 F\n0.001220 0.710348 -0.013777 F\n0.237288 0.557695 0.289492 F\n0.762713 0.442304 0.710507 F\n-0.001220 0.210348 0.486223 F\n0.237288 0.942304 0.210507 F\n",
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{
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"created_at": "2022-09-04T14:37:43.559975Z",
"updated_at": "2022-09-04T14:37:43.559993Z",
"structure_string": "Ru2 Cl2 O4 F12\n1.0\n0.000000 7.077273 -0.290208\n5.678055 0.000000 0.000000\n0.000000 -6.726956 -6.729292\nRu Cl O F\n2 2 4 12\ndirect\n0.500000 0.011913 0.250000 Ru\n0.499999 -0.011913 0.750000 Ru\n-0.000000 0.363063 0.250000 Cl\n-0.000001 0.636936 0.750000 Cl\n0.870529 0.505141 0.577820 O\n0.870529 0.494858 0.077820 O\n0.129470 0.505141 0.922180 O\n0.129470 0.494858 0.422180 O\n0.804867 0.012468 0.508644 F\n0.625524 0.256598 0.195230 F\n0.360987 0.784021 0.298870 F\n0.195132 0.987531 0.491356 F\n0.639013 0.784021 0.201130 F\n0.195132 0.012468 -0.008644 F\n0.360986 0.215978 0.798870 F\n0.374476 0.256598 0.304771 F\n0.804868 0.987531 0.008644 F\n0.374475 0.743402 0.804770 F\n0.625524 0.743402 0.695229 F\n0.639012 0.215978 0.701130 F\n",
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{
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"structure_string": "Ru2 C8 O8 F12\n1.0\n5.221149 0.032605 0.675638\n0.479267 8.743712 0.750646\n0.408832 -0.374453 8.245902\nRu C O F\n2 8 8 12\ndirect\n0.322336 0.536095 0.440133 Ru\n0.677664 0.463905 0.559868 Ru\n0.978068 0.702620 0.098762 C\n0.021932 0.297380 0.901238 C\n0.799906 0.624392 0.241867 C\n0.200095 0.375608 0.758134 C\n0.537419 0.233415 0.361101 C\n0.462582 0.766585 0.638899 C\n0.458514 0.923994 0.715854 C\n0.541487 0.076005 0.284147 C\n0.561031 0.629280 0.241128 O\n0.291021 0.743971 0.554382 O\n0.708979 0.256028 0.445619 O\n0.088760 0.437133 0.643287 O\n0.357141 0.328232 0.331054 O\n0.911240 0.562867 0.356713 O\n0.438970 0.370719 0.758872 O\n0.642859 0.671767 0.668946 O\n0.846917 0.760627 -0.017502 F\n0.153084 0.239372 0.017503 F\n0.645617 0.084114 0.121966 F\n0.314372 0.031720 0.642918 F\n0.170702 0.602061 0.027142 F\n0.829298 0.397939 0.972858 F\n0.090485 0.815625 0.159808 F\n0.299658 0.029989 0.298732 F\n0.700343 0.970011 0.701269 F\n0.685628 0.968279 0.357083 F\n0.354383 0.915886 0.878035 F\n0.909515 0.184375 0.840193 F\n",
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{
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"structure_string": "Ru2 C6 Br4 O6\n1.0\n6.250716 -0.046306 1.532111\n1.924410 5.947290 1.532111\n0.055275 0.039898 9.329919\nRu C Br O\n2 6 4 6\ndirect\n0.064221 0.064222 0.785849 Ru\n0.935779 0.935778 0.214151 Ru\n0.091445 0.717289 0.358778 C\n0.717289 0.091445 0.358778 C\n0.908555 0.282711 0.641222 C\n0.755453 0.755452 0.208412 C\n0.282711 0.908555 0.641222 C\n0.244547 0.244547 0.791588 C\n0.760288 0.239713 -0.000000 Br\n0.176912 0.176912 0.226386 Br\n0.823088 0.823088 0.773614 Br\n0.239713 0.760287 -0.000000 Br\n0.584431 0.192684 0.443494 O\n0.645105 0.645104 0.213581 O\n0.354895 0.354895 0.786419 O\n0.807316 0.415568 0.556506 O\n0.415569 0.807316 0.556506 O\n0.192684 0.584431 0.443494 O\n",
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{
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"structure_string": "Rh8 C16 I8 O16\n1.0\n9.216046 0.000000 -0.891367\n0.000000 9.591067 0.000000\n0.112341 0.000000 11.132634\nRh C I O\n8 16 8 16\ndirect\n0.899884 0.792630 0.690238 Rh\n0.861232 0.438003 0.628616 Rh\n0.399884 0.707370 0.190239 Rh\n0.100117 0.207370 0.309761 Rh\n0.638769 0.938003 0.871383 Rh\n0.600117 0.292630 0.809761 Rh\n0.361231 0.061997 0.128616 Rh\n0.138769 0.561997 0.371384 Rh\n0.493818 0.803658 0.858475 C\n0.928305 0.119402 0.255188 C\n0.645991 0.437663 0.916259 C\n0.730444 0.850464 0.005736 C\n0.571696 0.619403 0.244811 C\n0.145991 0.062337 0.416259 C\n0.506183 0.196343 0.141525 C\n0.071695 0.880598 0.744811 C\n0.428305 0.380598 0.755188 C\n0.354010 0.562337 0.083740 C\n0.854010 0.937663 0.583740 C\n0.269557 0.149536 0.994263 C\n0.769557 0.350464 0.494263 C\n0.993818 0.696343 0.358475 C\n0.230444 0.649536 0.505736 C\n0.006182 0.303658 0.641525 C\n0.163409 0.854347 0.105283 I\n0.836591 0.145654 0.894716 I\n0.489676 0.929293 0.325343 I\n0.336591 0.354346 0.394716 I\n0.989676 0.570708 0.825342 I\n0.010324 0.429293 0.174657 I\n0.510325 0.070708 0.674657 I\n0.663409 0.645654 0.605283 I\n0.820764 0.065023 0.222292 O\n0.834436 0.028701 0.516005 O\n0.288935 0.706166 0.587796 O\n0.595210 0.281270 0.147249 O\n0.679236 0.565023 0.277707 O\n0.711065 0.293834 0.412203 O\n0.904790 0.781270 0.352750 O\n0.211065 0.206166 0.912203 O\n0.788935 0.793834 0.087796 O\n0.165564 0.971299 0.483994 O\n0.404790 0.718730 0.852750 O\n0.334436 0.471299 0.016006 O\n0.665564 0.528701 0.983994 O\n0.179236 0.934977 0.777707 O\n0.095210 0.218730 0.647249 O\n0.320764 0.434977 0.722292 O\n",
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"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.445117 0.000000 0.000000\n0.000000 5.753711 0.000000\n0.000000 0.000000 9.457348\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245854 0.000000 0.129959 Re\n0.745854 0.500000 0.870041 Re\n0.710754 0.500000 0.324199 Pb\n0.210753 0.000000 0.675802 Pb\n0.666772 0.000000 0.460672 Cl\n0.166772 0.500000 0.539328 Cl\n0.639969 0.245323 0.778082 O\n0.139969 0.745323 0.221918 O\n0.628864 0.500000 0.047444 O\n0.637131 0.000000 0.127576 O\n0.639969 0.754676 0.778082 O\n0.139969 0.254676 0.221918 O\n0.128864 0.000000 0.952556 O\n0.137131 0.500000 0.872424 O\n",
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"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.443643 0.000000 0.000000\n0.000000 5.754104 0.000000\n0.000000 0.000000 9.458390\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245928 0.000000 0.130013 Re\n0.745928 0.500000 0.869987 Re\n0.710351 0.500000 0.324173 Pb\n0.210351 0.000000 0.675827 Pb\n0.666544 0.000000 0.460676 Cl\n0.166544 0.500000 0.539324 Cl\n0.640071 0.245313 0.778044 O\n0.140071 0.745312 0.221956 O\n0.629001 0.500000 0.047386 O\n0.637343 0.000000 0.127650 O\n0.640071 0.754687 0.778044 O\n0.140071 0.254687 0.221956 O\n0.129001 0.000000 0.952614 O\n0.137344 0.500000 0.872350 O\n",
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"structure_string": "Re2 H8 N2 O8\n1.0\n5.553421 0.000000 -2.410913\n-1.046653 5.453898 -2.410913\n-0.047029 -0.056912 7.493144\nRe H N O\n2 8 2 8\ndirect\n0.000000 0.000000 0.000000 Re\n0.250000 0.750001 0.500000 Re\n0.848193 0.169871 0.599592 H\n0.401807 0.580130 0.900409 H\n0.419871 0.501399 0.099592 H\n0.570280 0.151807 0.400409 H\n0.751399 0.429720 0.599592 H\n0.679720 0.598193 0.099592 H\n0.498602 0.320281 0.900409 H\n0.830129 0.248602 0.400409 H\n0.500000 0.500000 0.000001 N\n0.750000 0.250000 0.500000 N\n0.457987 0.033634 0.663113 O\n0.283635 0.955126 0.163114 O\n0.792013 0.716367 0.836887 O\n0.370521 0.542013 0.336887 O\n0.966366 0.794875 0.336888 O\n0.205126 0.629480 0.663114 O\n0.879479 0.207988 0.163114 O\n0.044874 0.120521 0.836887 O\n",
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{
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"created_at": "2022-09-04T14:37:31.208871Z",
"updated_at": "2022-09-04T14:37:31.208904Z",
"structure_string": "Re1 H8 N2 Cl6\n1.0\n4.919163 4.919163 -0.000000\n-0.000000 4.919163 4.919163\n4.919163 -0.000000 4.919163\nRe H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Re\n0.310846 0.067461 0.310846 H\n0.310846 0.310846 0.067461 H\n0.067461 0.310846 0.310846 H\n0.310846 0.310846 0.310846 H\n0.689153 0.932539 0.689153 H\n0.689153 0.689153 0.932539 H\n0.932539 0.689153 0.689153 H\n0.689153 0.689153 0.689153 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.758221 0.758221 0.241778 Cl\n0.241778 0.758221 0.758221 Cl\n0.241778 0.241778 0.758221 Cl\n0.241778 0.758221 0.241778 Cl\n0.758221 0.241778 0.241778 Cl\n0.758221 0.241778 0.758221 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Re",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Re",
"density": 3.0341471213523747,
"density_atomic": 0.07140773952905839,
"volume": 238.06943213882417,
"volume_molar": 8.43345665290157,
"formula_full": "Re1 H8 N2 Cl6",
"formula_reduced": "ReH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.7945117002941178,
"spacegroup": 225
},
{
"id": "jvasp-26926",
"created_at": "2022-09-04T14:38:35.799534Z",
"updated_at": "2022-09-04T14:38:35.799562Z",
"structure_string": "Re1 H8 Br6 N2\n1.0\n6.360560 -0.000000 3.672272\n2.120186 5.996794 3.672272\n-0.000000 -0.000000 7.344542\nRe H Br N\n1 8 6 2\ndirect\n0.000000 0.000000 0.000000 Re\n0.307689 0.076935 0.307688 H\n0.076935 0.307688 0.307688 H\n0.923066 0.692311 0.692311 H\n0.692312 0.692311 0.692311 H\n0.692312 0.923065 0.692311 H\n0.307689 0.307688 0.076934 H\n0.307689 0.307688 0.307688 H\n0.692312 0.692311 0.923065 H\n0.243696 0.756304 0.243695 Br\n0.756305 0.243695 0.243695 Br\n0.243696 0.756304 0.756304 Br\n0.243696 0.243695 0.756304 Br\n0.756305 0.756304 0.243695 Br\n0.756305 0.243695 0.756304 Br\n0.250000 0.250000 0.250000 N\n0.750001 0.750000 0.749999 N\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Re",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-N-Re",
"density": 4.1593577212426345,
"density_atomic": 0.060683373861866355,
"volume": 280.1426308085164,
"volume_molar": 9.92387268003293,
"formula_full": "Re1 H8 Br6 N2",
"formula_reduced": "ReH8(Br3N)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.7231552429411767,
"spacegroup": 225
}
]
}