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{
"id": "jvasp-32465",
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"structure_string": "C2 S4 N2 F10\n1.0\n4.780462 0.102294 -0.054660\n-0.092861 7.129852 -0.873470\n-0.000816 0.068553 7.747957\nC S N F\n2 4 2 10\ndirect\n0.627875 0.484337 0.219535 C\n0.372124 0.515661 0.780466 C\n0.110628 0.193191 0.771929 S\n0.889371 0.806808 0.228071 S\n0.473850 0.323886 0.293439 S\n0.526149 0.676113 0.706562 S\n0.746903 0.603461 0.145731 N\n0.253096 0.396538 0.854269 N\n0.048149 0.712872 0.383802 F\n0.969051 -0.003546 0.697964 F\n0.842639 0.235850 0.893392 F\n0.951850 0.287127 0.616198 F\n0.259918 0.087685 0.920157 F\n0.157360 0.764148 0.106608 F\n0.740081 0.912314 0.079843 F\n0.371566 0.136971 0.643484 F\n0.030948 0.003545 0.302036 F\n0.628433 0.863028 0.356517 F\n",
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{
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"structure_string": "Mg6 Zr1 C1\n1.0\n6.305052 0.828654 0.000000\n-2.434889 5.874662 0.000000\n0.000000 0.000000 4.555478\nMg Zr C\n6 1 1\ndirect\n0.217032 0.892835 0.250000 Mg\n0.607164 0.282968 0.250000 Mg\n0.702884 0.797115 0.250000 Mg\n0.427679 0.617738 0.750000 Mg\n0.882261 0.072320 0.750000 Mg\n0.908024 0.591974 0.750000 Mg\n0.135873 0.364127 0.250000 Zr\n0.119079 0.380921 0.750000 C\n",
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{
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"updated_at": "2022-09-04T14:38:19.865125Z",
"structure_string": "Na6 Cr2 Cl12\n1.0\n3.390879 -5.873176 -0.000000\n3.390879 5.873176 0.000000\n0.000000 -0.000000 11.969689\nNa Cr Cl\n6 2 12\ndirect\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.333333 0.666667 0.542792 Na\n0.333333 0.666667 0.957208 Na\n0.666667 0.333333 0.457208 Na\n0.666667 0.333333 0.042792 Na\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.678433 0.056076 0.633816 Cl\n0.943924 0.622355 0.633816 Cl\n0.943924 0.321567 0.866184 Cl\n0.678433 0.622355 0.866184 Cl\n0.056076 0.377645 0.366184 Cl\n0.321568 0.377645 0.133816 Cl\n0.622355 0.678433 0.366184 Cl\n0.321567 0.943924 0.366184 Cl\n0.377645 0.321568 0.633816 Cl\n0.056076 0.678433 0.133816 Cl\n0.377645 0.056076 0.866184 Cl\n0.622355 0.943924 0.133816 Cl\n",
"nsites": 20,
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{
"id": "jvasp-13383",
"created_at": "2022-09-04T14:38:04.757563Z",
"updated_at": "2022-09-04T14:38:04.757594Z",
"structure_string": "Na6 Cr2 Cl12\n1.0\n3.390842 -5.873112 -0.000000\n3.390842 5.873112 0.000000\n-0.000000 -0.000000 11.969998\nNa Cr Cl\n6 2 12\ndirect\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.333333 0.666667 0.542775 Na\n0.333333 0.666667 0.957225 Na\n0.666667 0.333333 0.457225 Na\n0.666667 0.333333 0.042775 Na\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.678425 0.056065 0.633820 Cl\n0.943934 0.622359 0.633820 Cl\n0.943935 0.321574 0.866180 Cl\n0.678425 0.622359 0.866180 Cl\n0.056065 0.377640 0.366180 Cl\n0.321574 0.377640 0.133820 Cl\n0.622359 0.678425 0.366180 Cl\n0.321574 0.943935 0.366180 Cl\n0.377640 0.321574 0.633820 Cl\n0.056065 0.678425 0.133820 Cl\n0.377640 0.056065 0.866180 Cl\n0.622359 0.943934 0.133820 Cl\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.843174 0.252421 0.097928\n1.229012 4.364785 0.373578\n-0.705440 0.145444 8.480967\nZn H C O\n1 6 5 4\ndirect\n0.833778 0.840366 0.757269 Zn\n-0.099136 0.486251 0.375732 H\n0.357707 0.464774 0.431433 H\n0.154544 0.019022 0.216905 H\n0.006786 0.582719 0.093543 H\n0.608438 0.004910 0.273419 H\n0.465973 0.548147 0.138935 H\n0.214819 0.100660 0.541174 C\n0.186877 0.324030 0.396777 C\n0.321350 0.163609 0.248865 C\n0.287268 0.409884 0.111326 C\n0.394151 0.291805 0.953713 C\n-0.044982 0.174673 0.631933 O\n0.500497 0.850966 0.568060 O\n0.617525 0.010525 0.952799 O\n0.279147 0.476179 0.827048 O\n",
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{
"id": "jvasp-113963",
"created_at": "2022-09-04T14:38:46.840037Z",
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"structure_string": "Li1 B1 N1\n1.0\n0.000000 2.246987 2.246987\n2.246987 -0.000000 2.246987\n2.246987 2.246987 0.000000\nLi B N\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 N\n",
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{
"id": "jvasp-52255",
"created_at": "2022-09-04T14:38:04.842883Z",
"updated_at": "2022-09-04T14:38:04.842907Z",
"structure_string": "Ca2 H8 S2 O12\n1.0\n5.640635 0.000000 0.110188\n-2.820318 7.659719 -0.055094\n2.673788 0.000000 5.747731\nCa H S O\n2 8 2 12\ndirect\n0.324520 0.149042 0.250000 Ca\n0.675478 0.850958 0.750001 Ca\n0.099787 0.655473 0.029609 H\n0.055687 0.655473 0.470392 H\n0.244640 0.493075 0.474298 H\n0.251566 0.506925 0.974298 H\n0.748432 0.493075 0.025703 H\n0.755358 0.506925 0.525703 H\n0.944312 0.344527 0.529609 H\n0.900212 0.344527 0.970392 H\n0.330973 0.161946 0.750000 S\n0.669026 0.838054 0.250001 S\n0.421320 0.049318 0.844075 O\n0.145732 0.367208 0.472235 O\n0.578678 0.950682 0.155926 O\n0.429757 0.730046 0.448737 O\n0.278524 0.632792 0.972235 O\n0.127998 0.049318 0.655925 O\n0.800286 0.730046 0.051264 O\n0.199713 0.269954 0.948737 O\n0.872000 0.950682 0.344076 O\n0.721475 0.367208 0.027766 O\n0.570241 0.269954 0.551263 O\n0.854267 0.632792 0.527766 O\n",
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{
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"created_at": "2022-09-04T14:38:10.057063Z",
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"structure_string": "Li4 P20\n1.0\n6.636218 0.000000 0.000000\n0.000000 6.634601 0.000000\n0.000000 0.000000 10.506038\nLi P\n4 20\ndirect\n0.051012 0.464298 0.921341 Li\n0.551012 0.535702 0.078659 Li\n0.051012 0.035702 0.421341 Li\n0.551012 0.964298 0.578659 Li\n0.685705 0.393586 0.872453 P\n0.185705 0.606414 0.127547 P\n0.667535 0.938878 0.191567 P\n0.167534 0.061122 0.808433 P\n0.667535 0.561122 0.691567 P\n0.167534 0.438878 0.308433 P\n0.668106 0.420991 0.305732 P\n0.168106 0.579009 0.694268 P\n0.668106 0.079009 0.805733 P\n0.411864 0.401595 0.593469 P\n0.185705 0.893586 0.627547 P\n0.911864 0.598405 0.406531 P\n0.411864 0.098405 0.093469 P\n0.911864 0.901595 0.906531 P\n0.924779 0.413968 0.586081 P\n0.424779 0.586032 0.413920 P\n0.924779 0.086032 0.086081 P\n0.424779 0.913968 0.913920 P\n0.168106 0.920991 0.194268 P\n0.685705 0.106414 0.372453 P\n",
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{
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"structure_string": "Na12 Zn2 S8\n1.0\n4.461001 -7.726679 0.000000\n4.461001 7.726679 -0.000000\n0.000000 0.000000 6.875901\nNa Zn S\n12 2 8\ndirect\n0.147108 0.852892 0.538394 Na\n0.469835 0.530165 0.865703 Na\n0.530165 0.060331 0.365703 Na\n0.469835 0.939669 0.865703 Na\n0.060331 0.530165 0.865703 Na\n0.530165 0.469835 0.365703 Na\n0.939669 0.469835 0.365703 Na\n0.705784 0.852892 0.538394 Na\n0.147108 0.294216 0.538394 Na\n0.852892 0.705784 0.038394 Na\n0.294216 0.147108 0.038394 Na\n0.852892 0.147108 0.038394 Na\n0.666667 0.333333 0.748863 Zn\n0.333333 0.666667 0.248863 Zn\n0.812880 0.625762 0.640835 S\n0.812880 0.187120 0.640835 S\n0.625762 0.812880 0.140835 S\n0.333333 0.666667 0.595839 S\n0.666667 0.333333 0.095839 S\n0.187120 0.812880 0.140835 S\n0.374238 0.187120 0.640835 S\n0.187120 0.374238 0.140835 S\n",
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"structure_string": "Na12 Zn2 S8\n1.0\n4.461001 -7.726679 -0.000000\n4.461001 7.726679 0.000000\n0.000000 0.000000 6.875901\nNa Zn S\n12 2 8\ndirect\n0.147108 0.852892 0.538394 Na\n0.469835 0.530165 0.865703 Na\n0.530165 0.060331 0.365703 Na\n0.469835 0.939669 0.865703 Na\n0.060331 0.530165 0.865703 Na\n0.530165 0.469835 0.365703 Na\n0.939669 0.469835 0.365703 Na\n0.705784 0.852892 0.538394 Na\n0.147108 0.294216 0.538394 Na\n0.852892 0.705784 0.038394 Na\n0.294216 0.147108 0.038394 Na\n0.852892 0.147108 0.038394 Na\n0.666667 0.333333 0.748863 Zn\n0.333333 0.666667 0.248863 Zn\n0.812880 0.625762 0.640835 S\n0.812880 0.187120 0.640835 S\n0.625762 0.812880 0.140835 S\n0.333333 0.666667 0.595839 S\n0.666667 0.333333 0.095839 S\n0.187120 0.812880 0.140835 S\n0.374238 0.187120 0.640835 S\n0.187120 0.374238 0.140835 S\n",
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{
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{
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"created_at": "2022-09-04T14:36:04.419386Z",
"updated_at": "2022-09-04T14:36:04.419405Z",
"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n6.177943 0.000000 -1.728858\n0.000000 12.439054 0.000000\n-0.041080 0.000000 9.195583\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.384803 0.629953 0.730076 H\n0.615196 0.129954 0.769923 H\n0.884277 0.419092 0.682315 H\n0.115723 0.919092 0.817685 H\n0.115723 0.580908 0.317685 H\n0.884277 0.080908 0.182315 H\n0.896947 0.293091 0.755963 H\n0.103052 0.793091 0.744036 H\n0.103052 0.706909 0.244036 H\n0.896947 0.206909 0.255963 H\n0.705878 0.323803 0.592836 H\n0.294121 0.823803 0.907163 H\n0.294121 0.676197 0.407163 H\n0.705878 0.176197 0.092837 H\n0.037002 0.812453 0.908354 H\n0.037002 0.687546 0.408354 H\n0.962997 0.187547 0.091645 H\n0.384803 0.870046 0.230077 H\n0.615196 0.370046 0.269923 H\n0.962997 0.312453 0.591645 H\n0.176110 0.593806 0.778316 H\n0.181305 0.449107 0.098672 H\n0.818694 0.949107 0.401328 H\n0.818694 0.550893 0.901327 H\n0.823889 0.093806 0.721683 H\n0.181305 0.050893 0.598672 H\n0.188384 0.359809 0.979056 H\n0.811616 0.859809 0.520943 H\n0.188384 0.140191 0.479056 H\n0.509281 0.317430 0.871615 H\n0.811616 0.640191 0.020944 H\n0.490718 0.682570 0.128384 H\n0.509281 0.182570 0.371615 H\n0.442190 0.409291 0.742774 H\n0.557809 0.909291 0.757225 H\n0.557809 0.590708 0.257226 H\n0.442190 0.090709 0.242774 H\n0.823889 0.406194 0.221683 H\n0.176110 0.906194 0.278317 H\n0.490718 0.817430 0.628384 H\n0.247325 0.130978 0.925982 Se\n0.247325 0.369022 0.425982 Se\n0.752674 0.869022 0.074018 Se\n0.752674 0.630978 0.574018 Se\n0.136863 0.662522 0.342623 N\n0.863136 0.162522 0.157376 N\n0.863136 0.337477 0.657376 N\n0.136863 0.837477 0.842623 N\n0.323992 0.876907 0.317311 O\n0.676007 0.376907 0.182689 O\n0.541132 0.107561 0.345530 O\n0.458867 0.607561 0.154470 O\n0.458867 0.892439 0.654470 O\n0.541132 0.392439 0.845529 O\n0.211113 0.061474 0.498909 O\n0.788887 0.561474 0.001090 O\n0.788887 0.938526 0.501090 O\n0.211113 0.438526 -0.001091 O\n0.290611 0.050662 0.076170 O\n0.709388 0.550662 0.423830 O\n0.709388 0.949338 0.923829 O\n0.290611 0.449338 0.576170 O\n0.915256 0.733960 0.554189 O\n0.915256 0.766039 0.054189 O\n0.084743 0.266039 0.445810 O\n0.117282 0.061074 0.770887 O\n0.882717 0.561074 0.729112 O\n0.882717 0.938926 0.229112 O\n0.117282 0.438926 0.270887 O\n0.479910 0.183784 0.906529 O\n0.520090 0.683784 0.593470 O\n0.520090 0.816215 0.093471 O\n0.479910 0.316216 0.406529 O\n0.323992 0.623093 0.817310 O\n0.084743 0.233960 0.945810 O\n0.676007 0.123093 0.682689 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Cu",
"H",
"Se",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Se",
"density": 2.3228075153812164,
"density_atomic": 0.1105165609963131,
"volume": 705.7765758979971,
"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy_above_hull": 3.2332808380341884,
"spacegroup": 14
}
]
}