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{
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{
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"created_at": "2022-09-04T14:44:19.247320Z",
"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"Ir",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
"energy_per_atom": -5.9049431412499995,
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"band_gap": 2.7618,
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"total_magnetization": 0.000229,
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"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-640274",
"created_at": "2022-09-04T14:47:29.321818Z",
"structure_string": "La24 Sn104 Rh32\n1.0\n16.124632 0.000000 -5.700918\n-8.062316 13.964341 -5.700918\n0.000000 0.000000 17.102755\nLa Sn Rh\n24 104 32\ndirect\n0.875586 0.624414 0.750000 La\n0.125105 0.374895 0.250000 La\n0.125586 0.750000 0.374414 La\n0.750000 0.374414 0.125586 La\n0.374895 0.250000 0.125105 La\n0.250210 0.875105 0.125105 La\n0.125105 0.250210 0.875105 La\n0.374414 0.125586 0.750000 La\n0.875105 0.250000 0.624895 La\n0.751172 0.125586 0.875586 La\n0.624895 0.249790 0.374895 La\n0.624414 0.374414 0.748828 La\n0.125586 0.875586 0.751172 La\n0.624414 0.750000 0.875586 La\n0.250000 0.125105 0.374895 La\n0.374414 0.748828 0.624414 La\n0.624895 0.875105 0.250000 La\n0.875586 0.751172 0.125586 La\n0.875105 0.125105 0.250210 La\n0.748828 0.624414 0.374414 La\n0.250000 0.624895 0.875105 La\n0.249790 0.374895 0.624895 La\n0.750000 0.875586 0.624414 La\n0.374895 0.624895 0.249790 La\n0.423390 0.076435 0.346458 Sn\n0.076435 0.229977 0.653045 Sn\n0.001770 0.500000 0.000000 Sn\n0.577554 0.346057 0.923209 Sn\n0.930683 0.074106 0.856536 Sn\n0.923209 0.577554 0.346057 Sn\n0.643464 0.717570 0.074148 Sn\n0.079776 0.921288 0.158722 Sn\n0.262566 0.841511 0.921288 Sn\n0.841511 0.921288 0.262566 Sn\n0.658489 0.237434 0.578712 Sn\n0.643464 0.425894 0.569317 Sn\n0.356578 0.782430 0.425894 Sn\n0.654345 0.576791 0.922848 Sn\n0.578712 0.658489 0.237434 Sn\n0.846955 0.076932 0.423390 Sn\n0.578712 0.420224 0.341278 Sn\n0.229977 0.653045 0.076435 Sn\n0.856536 0.425852 0.782430 Sn\n0.076435 0.346458 0.423390 Sn\n0.076932 0.423390 0.846955 Sn\n0.930683 0.356578 0.074148 Sn\n0.856536 0.930683 0.074106 Sn\n0.717570 0.074148 0.643464 Sn\n0.921288 0.262566 0.841511 Sn\n0.717570 0.143422 0.074106 Sn\n0.578946 0.841511 0.420224 Sn\n0.229977 0.076932 0.153542 Sn\n0.420224 0.578946 0.841511 Sn\n0.356578 0.074148 0.930683 Sn\n0.921288 0.158722 0.079776 Sn\n0.923209 0.845655 0.577152 Sn\n0.074106 0.856536 0.930683 Sn\n0.423068 0.653045 0.076610 Sn\n0.143422 0.569317 0.425852 Sn\n0.237434 0.158722 0.578946 Sn\n0.577554 0.731497 0.654345 Sn\n0.498230 0.500000 1.000000 Sn\n0.578946 0.237434 0.158722 Sn\n0.845655 0.768503 0.922446 Sn\n0.074148 0.643464 0.717570 Sn\n0.153943 0.922446 0.576791 Sn\n0.498230 0.498230 0.498230 Sn\n0.731497 0.577152 0.153943 Sn\n0.654345 0.577554 0.731497 Sn\n0.577152 0.923209 0.845655 Sn\n0.921054 0.079776 0.658489 Sn\n0.569317 0.643464 0.425894 Sn\n0.922848 0.768503 0.346057 Sn\n0.569317 0.425852 0.143422 Sn\n0.153943 0.731497 0.577152 Sn\n0.425894 0.569317 0.643464 Sn\n0.846955 0.270023 0.423565 Sn\n0.425852 0.782430 0.856536 Sn\n0.346458 0.423390 0.076435 Sn\n0.782430 0.425894 0.356578 Sn\n0.845655 0.577152 0.923209 Sn\n0.074106 0.717570 0.143422 Sn\n0.153542 0.229977 0.076932 Sn\n0.237434 0.578712 0.658489 Sn\n0.658489 0.921054 0.079776 Sn\n0.346057 0.922848 0.768503 Sn\n0.500000 0.000000 0.498230 Sn\n0.423390 0.846955 0.076932 Sn\n0.922446 0.845655 0.768503 Sn\n0.346057 0.923209 0.577554 Sn\n0.653045 0.076435 0.229977 Sn\n0.153542 0.423565 0.076610 Sn\n0.158722 0.079776 0.921288 Sn\n0.576791 0.922848 0.654345 Sn\n0.001770 0.001770 0.001770 Sn\n0.782430 0.856536 0.425852 Sn\n0.768503 0.922446 0.845655 Sn\n0.921054 0.341278 0.262566 Sn\n0.425894 0.356578 0.782430 Sn\n0.341278 0.578712 0.420224 Sn\n0.076610 0.153542 0.423565 Sn\n0.000000 0.498230 0.500000 Sn\n0.074148 0.930683 0.356578 Sn\n0.420224 0.341278 0.578712 Sn\n0.653045 0.076610 0.423068 Sn\n0.423565 0.076610 0.153542 Sn\n0.270023 0.423565 0.846955 Sn\n0.341278 0.262566 0.921054 Sn\n0.500000 0.000000 0.001770 Sn\n0.262566 0.921054 0.341278 Sn\n0.577152 0.153943 0.731497 Sn\n0.076932 0.153542 0.229977 Sn\n0.270023 0.346458 0.423068 Sn\n0.143422 0.074106 0.717570 Sn\n0.576791 0.153943 0.922446 Sn\n1.000000 0.001770 0.500000 Sn\n0.922446 0.576791 0.153943 Sn\n0.922848 0.654345 0.576791 Sn\n0.076610 0.423068 0.653045 Sn\n0.346458 0.423068 0.270023 Sn\n0.768503 0.346057 0.922848 Sn\n0.423565 0.846955 0.270023 Sn\n0.425852 0.143422 0.569317 Sn\n0.423068 0.270023 0.346458 Sn\n0.841511 0.420224 0.578946 Sn\n0.158722 0.578946 0.237434 Sn\n0.079776 0.658489 0.921054 Sn\n0.731497 0.654345 0.577554 Sn\n0.500248 0.750248 0.500496 Rh\n0.249828 0.499655 0.499828 Rh\n0.499655 0.499828 0.249828 Rh\n0.750248 0.500496 0.500248 Rh\n0.000345 0.250172 0.000172 Rh\n0.500000 0.000000 0.750000 Rh\n0.250000 0.750248 0.749752 Rh\n0.749752 0.999752 0.999504 Rh\n0.000172 0.499828 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.500000 0.000000 Rh\n0.749752 0.250000 0.750248 Rh\n0.999752 0.999504 0.749752 Rh\n0.500000 0.000000 0.250000 Rh\n0.000172 0.000345 0.250172 Rh\n0.000000 0.250000 0.500000 Rh\n0.250172 0.000172 0.000345 Rh\n0.499828 0.750000 0.000172 Rh\n0.750000 0.249828 0.250172 Rh\n0.499828 0.249828 0.499655 Rh\n0.750248 0.749752 0.250000 Rh\n0.500248 0.250000 0.999752 Rh\n0.750000 0.750000 0.750000 Rh\n0.500496 0.500248 0.750248 Rh\n0.000000 0.750000 0.500000 Rh\n0.250172 0.750000 0.249828 Rh\n0.250000 0.999752 0.500248 Rh\n0.750000 0.000172 0.499828 Rh\n0.999504 0.749752 0.999752 Rh\n0.750000 0.500000 0.000000 Rh\n0.999752 0.500248 0.250000 Rh\n0.249828 0.250172 0.750000 Rh\n",
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"nelements": 3,
"elements": [
"La",
"Sn",
"Rh"
],
"chemical_system": "La-Rh-Sn",
"density": 8.180849619048912,
"density_atomic": 0.04154738084011693,
"volume": 3851.0249446460584,
"volume_molar": 14.494633929331108,
"formula_full": "La24 Sn104 Rh32",
"formula_reduced": "La3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -868.90176866,
"energy_per_atom": -5.430636054125,
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"total_magnetization": 6.08e-05,
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"updated_at": "2021-11-28T01:38:14.352000Z",
"spacegroup": 214
},
{
"id": "mp-651768",
"created_at": "2022-09-04T14:46:11.004340Z",
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"elements": [
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],
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"formula_full": "Cs8 Xe24 O24 F104",
"formula_reduced": "CsXe3O3F13",
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"updated_at": "2021-11-28T01:37:24.760000Z",
"spacegroup": 205
},
{
"id": "mp-638022",
"created_at": "2022-09-04T14:44:26.584700Z",
"structure_string": "Sb32 Pb40 S88\n1.0\n23.850824 0.000000 0.000000\n0.000000 8.161898 0.000000\n0.000000 4.000721 21.711562\nSb Pb S\n32 40 88\ndirect\n0.731439 0.656439 0.438350 Sb\n0.231439 0.843561 0.061650 Sb\n0.620356 0.620633 0.015138 Sb\n0.062269 0.362100 0.969114 Sb\n0.716231 0.566051 0.613364 Sb\n0.043821 0.482969 0.790428 Sb\n0.604641 0.944400 0.375961 Sb\n0.104641 0.555600 0.124039 Sb\n0.120356 0.879367 0.484862 Sb\n0.879644 0.120633 0.515138 Sb\n0.465321 0.481134 0.281723 Sb\n0.937731 0.637900 0.030886 Sb\n0.965321 0.018866 0.218277 Sb\n0.534679 0.518866 0.718277 Sb\n0.562269 0.137900 0.530886 Sb\n0.437731 0.862100 0.469114 Sb\n0.456179 0.982969 0.290428 Sb\n0.309527 0.937645 0.369538 Sb\n0.956179 0.517031 0.209572 Sb\n0.809527 0.562355 0.130462 Sb\n0.190473 0.437645 0.869538 Sb\n0.690473 0.062355 0.630462 Sb\n0.768561 0.156439 0.938350 Sb\n0.543821 0.017031 0.709572 Sb\n0.268561 0.343561 0.561650 Sb\n0.395359 0.055600 0.624039 Sb\n0.034679 0.981134 0.781723 Sb\n0.283769 0.433949 0.386636 Sb\n0.783769 0.066051 0.113364 Sb\n0.379644 0.379367 0.984862 Sb\n0.895359 0.444400 0.875961 Sb\n0.216231 0.933949 0.886636 Sb\n0.839782 0.281779 0.691827 Pb\n0.069595 0.897210 0.953010 Pb\n0.677519 0.730187 0.791308 Pb\n0.930405 0.102790 0.046990 Pb\n0.838646 0.774108 0.693530 Pb\n0.661354 0.274108 0.193530 Pb\n0.569595 0.602790 0.546990 Pb\n0.500231 0.179539 0.877181 Pb\n0.094935 0.072144 0.131073 Pb\n0.233020 0.356659 0.040379 Pb\n0.161354 0.225892 0.306470 Pb\n0.266980 0.856659 0.540379 Pb\n0.322481 0.269813 0.208692 Pb\n0.999840 0.186947 0.388702 Pb\n0.499769 0.820461 0.122819 Pb\n0.160218 0.718221 0.308173 Pb\n0.999769 0.679539 0.377181 Pb\n0.430405 0.397210 0.453010 Pb\n0.766980 0.643341 0.959621 Pb\n0.000231 0.320461 0.622819 Pb\n0.339782 0.218221 0.808173 Pb\n0.674965 0.226728 0.795058 Pb\n0.338646 0.725892 0.806470 Pb\n0.500160 0.686947 0.888702 Pb\n0.365024 0.881801 0.985975 Pb\n0.594935 0.427856 0.368927 Pb\n0.822481 0.230187 0.291308 Pb\n0.177519 0.769813 0.708692 Pb\n0.865024 0.618199 0.514025 Pb\n0.634976 0.118199 0.014025 Pb\n0.660218 0.781779 0.191827 Pb\n0.174965 0.273272 0.704942 Pb\n0.825035 0.726728 0.295058 Pb\n0.325035 0.773272 0.204942 Pb\n0.905065 0.927856 0.868927 Pb\n0.000160 0.813053 0.611298 Pb\n0.499840 0.313053 0.111298 Pb\n0.733020 0.143341 0.459621 Pb\n0.405065 0.572144 0.631073 Pb\n0.134976 0.381801 0.485975 Pb\n0.914643 0.555508 0.631940 S\n0.444321 0.141479 0.014073 S\n0.633917 0.370406 0.488938 S\n0.911841 0.972501 0.314406 S\n0.908314 0.064848 0.626150 S\n0.251181 0.483428 0.278264 S\n0.973251 0.757323 0.754737 S\n0.280224 0.689364 0.919129 S\n0.588159 0.472501 0.814406 S\n0.328564 0.286459 0.656187 S\n0.375002 0.734472 0.332728 S\n0.472862 0.267601 0.748383 S\n0.439407 0.601806 0.011278 S\n0.408314 0.435152 0.873850 S\n0.249471 0.987978 0.276790 S\n0.527138 0.732399 0.251617 S\n0.751181 0.016572 0.221736 S\n0.793209 0.447020 0.402179 S\n0.375255 0.185093 0.326918 S\n0.750529 0.012022 0.723210 S\n0.473251 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S\n0.139423 0.610593 0.017837 S\n",
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],
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},
{
"id": "mp-707833",
"created_at": "2022-09-04T14:47:11.626192Z",
"structure_string": "H4 Ru24 C64 N4 O64\n1.0\n10.355049 0.000000 0.000000\n0.000000 15.484178 0.000000\n0.000000 2.418189 16.272299\nH Ru C N O\n4 24 64 4 64\ndirect\n0.300861 0.221285 0.640392 H\n0.199139 0.721285 0.140392 H\n0.699139 0.778715 0.359608 H\n0.800861 0.278715 0.859608 H\n0.300976 0.136844 0.574305 Ru\n0.199024 0.636844 0.074305 Ru\n0.699024 0.863156 0.425695 Ru\n0.800976 0.363156 0.925695 Ru\n0.473390 0.286104 0.505849 Ru\n0.026610 0.786104 0.005849 Ru\n0.526610 0.713896 0.494151 Ru\n0.973390 0.213896 0.994151 Ru\n0.228927 0.321084 0.588220 Ru\n0.271073 0.821084 0.088220 Ru\n0.771073 0.678916 0.411780 Ru\n0.728927 0.178916 0.911780 Ru\n0.330498 0.189200 0.389759 Ru\n0.169502 0.689200 0.889759 Ru\n0.669502 0.810800 0.610241 Ru\n0.830498 0.310800 0.110241 Ru\n0.088613 0.220661 0.479022 Ru\n0.411387 0.720661 0.979022 Ru\n0.911387 0.779339 0.520978 Ru\n0.588613 0.279339 0.020978 Ru\n0.271869 0.364368 0.405499 Ru\n0.228131 0.864368 0.905499 Ru\n0.728131 0.635632 0.594501 Ru\n0.771869 0.135632 0.094501 Ru\n0.282311 0.251226 0.489538 C\n0.217689 0.751226 0.989538 C\n0.717689 0.748774 0.510462 C\n0.782311 0.248774 0.010462 C\n0.191615 0.069886 0.656846 C\n0.308385 0.569886 0.156846 C\n0.808385 0.930114 0.343154 C\n0.691615 0.430114 0.843154 C\n0.315750 0.038432 0.514379 C\n0.184250 0.538432 0.014379 C\n0.684250 0.961568 0.485621 C\n0.815750 0.461568 0.985621 C\n0.465769 0.113184 0.627339 C\n0.034231 0.613184 0.127339 C\n0.534231 0.886816 0.372661 C\n0.965769 0.386816 0.872661 C\n0.624273 0.249789 0.456969 C\n0.875727 0.749789 0.956969 C\n0.375727 0.750211 0.543031 C\n0.124273 0.250211 0.043031 C\n0.580307 0.324033 0.587452 C\n0.919693 0.824033 0.087452 C\n0.419693 0.675967 0.412548 C\n0.080307 0.175967 0.912548 C\n0.460627 0.402620 0.430054 C\n0.039373 0.902620 0.930054 C\n0.539373 0.597380 0.569946 C\n0.960627 0.097380 0.069946 C\n0.077759 0.309309 0.657205 C\n0.422241 0.809309 0.157205 C\n0.922241 0.690691 0.342795 C\n0.577759 0.190691 0.842795 C\n0.182262 0.439135 0.542130 C\n0.317738 0.939135 0.042130 C\n0.817738 0.560865 0.457870 C\n0.682262 0.060865 0.957870 C\n0.334739 0.364535 0.670133 C\n0.165261 0.864535 0.170133 C\n0.665261 0.635465 0.329867 C\n0.834739 0.135465 0.829867 C\n0.241473 0.131158 0.313180 C\n0.258527 0.631158 0.813180 C\n0.758527 0.868842 0.686820 C\n0.741473 0.368842 0.186820 C\n0.482923 0.142717 0.350781 C\n0.017077 0.642717 0.850781 C\n0.517077 0.857283 0.649219 C\n0.982923 0.357283 0.149219 C\n0.336666 0.303250 0.309103 C\n0.163334 0.803250 0.809103 C\n0.663334 0.696750 0.690897 C\n0.836666 0.196750 0.190897 C\n0.036911 0.120024 0.434229 C\n0.463089 0.620024 0.934229 C\n0.963089 0.879976 0.565771 C\n0.536911 0.379976 0.065771 C\n0.949362 0.198250 0.555371 C\n0.550638 0.698250 0.055371 C\n0.050638 0.801750 0.444629 C\n0.449362 0.301750 0.944629 C\n0.997849 0.304453 0.402172 C\n0.502151 0.804453 0.902172 C\n0.002151 0.695547 0.597828 C\n0.497849 0.195547 0.097828 C\n0.198598 0.459959 0.350190 N\n0.301402 0.959959 0.850190 N\n0.801402 0.540041 0.649810 N\n0.698598 0.040041 0.149810 N\n0.127550 0.032070 0.707410 O\n0.372450 0.532070 0.207410 O\n0.872450 0.967930 0.292590 O\n0.627550 0.467930 0.792590 O\n0.325644 0.970679 0.492102 O\n0.174356 0.470679 0.992102 O\n0.674356 0.029321 0.507898 O\n0.825644 0.529321 0.007898 O\n0.558978 0.091351 0.663648 O\n0.941022 0.591351 0.163648 O\n0.441022 0.908649 0.336352 O\n0.058978 0.408649 0.836352 O\n0.719793 0.230021 0.427336 O\n0.780207 0.730021 0.927336 O\n0.280207 0.769979 0.572664 O\n0.219793 0.269979 0.072664 O\n0.648082 0.345512 0.637060 O\n0.851918 0.845512 0.137060 O\n0.351918 0.654488 0.362940 O\n0.148082 0.154488 0.862940 O\n0.524520 0.465140 0.408561 O\n0.975480 0.965140 0.908561 O\n0.475480 0.534860 0.591439 O\n0.024520 0.034860 0.091439 O\n0.990002 0.304486 0.701203 O\n0.509998 0.804486 0.201203 O\n0.009998 0.695514 0.298797 O\n0.490002 0.195514 0.798797 O\n0.150882 0.512033 0.528187 O\n0.349118 0.012033 0.028187 O\n0.849118 0.487967 0.471813 O\n0.650882 0.987967 0.971813 O\n0.390955 0.388506 0.723131 O\n0.109045 0.888506 0.223131 O\n0.609045 0.611494 0.276869 O\n0.890955 0.111494 0.776869 O\n0.188134 0.098596 0.263608 O\n0.311866 0.598596 0.763608 O\n0.811866 0.901404 0.736392 O\n0.688134 0.401404 0.236392 O\n0.574012 0.112341 0.324646 O\n0.925988 0.612341 0.824646 O\n0.425988 0.887659 0.675354 O\n0.074012 0.387659 0.175354 O\n0.363709 0.326390 0.239436 O\n0.136291 0.826390 0.739436 O\n0.636291 0.673610 0.760564 O\n0.863709 0.173610 0.260564 O\n0.998168 0.056427 0.413385 O\n0.501832 0.556427 0.913385 O\n0.001832 0.943573 0.586615 O\n0.498168 0.443573 0.086615 O\n0.861233 0.181021 0.598097 O\n0.638767 0.681021 0.098097 O\n0.138767 0.818979 0.401903 O\n0.361233 0.318979 0.901903 O\n0.933158 0.348851 0.355872 O\n0.566842 0.848851 0.855872 O\n0.066842 0.651149 0.644128 O\n0.433158 0.151149 0.144128 O\n0.128949 0.516784 0.322408 O\n0.371051 0.016784 0.822408 O\n0.871051 0.483216 0.677592 O\n0.628949 0.983216 0.177592 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"C",
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],
"chemical_system": "C-H-N-O-Ru",
"density": 2.722950379080998,
"density_atomic": 0.061324039325298785,
"volume": 2609.0910148835087,
"volume_molar": 9.82019584204984,
"formula_full": "H4 Ru24 C64 N4 O64",
"formula_reduced": "HRu6C16NO16",
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"energy": -1311.11190604,
"energy_per_atom": -8.19444941275,
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"total_magnetization": 0.0040939,
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"updated_at": "2021-11-28T01:38:01.924000Z",
"spacegroup": 14
},
{
"id": "mp-697332",
"created_at": "2022-09-04T14:41:56.578415Z",
"structure_string": "La7 Ti27 Al5 Cu24 O96\n1.0\n6.090186 -0.004281 -2.156283\n-3.049232 5.288222 -2.157490\n-0.018732 -0.044871 51.696745\nLa Ti Al Cu O\n7 27 5 24 96\ndirect\n0.000525 0.001199 0.875863 La\n0.006735 0.005759 0.750866 La\n0.003432 0.004006 0.625781 La\n0.001394 0.001607 0.500335 La\n0.999742 0.999755 0.374941 La\n0.997670 0.997953 0.249486 La\n0.991238 0.990514 0.122821 La\n0.003148 0.006251 0.940543 Ti\n0.998358 0.502693 0.874944 Ti\n0.522554 0.516339 0.939856 Ti\n0.001317 0.499824 0.751233 Ti\n0.000622 0.000503 0.812817 Ti\n0.001765 0.502582 0.625704 Ti\n0.001981 0.002428 0.688061 Ti\n0.505652 0.503711 0.688489 Ti\n0.006842 0.998278 0.563548 Ti\n0.000011 0.500901 0.500264 Ti\n0.502307 0.505760 0.564000 Ti\n-0.000115 0.499699 0.374935 Ti\n0.000586 0.999614 0.437594 Ti\n0.503389 0.005110 0.500708 Ti\n0.998723 0.999762 0.312224 Ti\n0.500763 0.500402 0.437614 Ti\n0.000019 0.498254 0.249552 Ti\n0.498368 0.498802 0.312204 Ti\n0.499743 0.999546 0.374934 Ti\n0.998421 0.495559 0.123436 Ti\n0.991869 0.999690 0.185974 Ti\n0.496163 0.993663 0.249152 Ti\n0.494745 0.492208 0.185557 Ti\n0.996204 0.992954 0.059265 Ti\n0.473544 0.481917 0.059615 Ti\n0.499560 0.998922 0.999967 Ti\n0.000062 0.500234 0.999863 Ti\n0.502024 0.500275 0.812620 Al\n0.500005 0.996842 0.874918 Al\n0.503032 0.007830 0.750673 Al\n0.503120 0.004230 0.625619 Al\n0.494718 0.993280 0.124032 Al\n0.498419 0.001673 0.937214 Cu\n0.500441 0.000133 0.812518 Cu\n0.501096 0.500165 0.874737 Cu\n0.998091 0.495666 0.937002 Cu\n0.500398 0.000226 0.687514 Cu\n0.499824 0.500144 0.750516 Cu\n0.999755 0.500399 0.812613 Cu\n0.499931 0.499359 0.625198 Cu\n-0.000248 0.499932 0.687583 Cu\n0.501714 0.001153 0.563092 Cu\n0.499937 0.999906 0.437491 Cu\n0.499833 0.500323 0.500098 Cu\n0.002873 0.502458 0.562880 Cu\n0.499774 0.999878 0.312447 Cu\n0.499847 0.499885 0.374968 Cu\n0.000309 0.500016 0.437527 Cu\n0.497924 0.998754 0.186872 Cu\n0.499907 0.499540 0.249850 Cu\n0.999583 0.499701 0.312426 Cu\n0.499472 0.500342 0.124665 Cu\n0.501511 0.998434 0.062845 Cu\n0.997336 0.497293 0.187080 Cu\n0.499960 0.499938 0.999984 Cu\n0.002126 0.504178 0.062873 Cu\n0.178414 0.868046 0.960906 O\n0.132187 0.312107 0.977546 O\n0.174300 0.480146 0.912687 O\n0.179193 0.876138 0.837314 O\n0.305206 0.823917 0.890603 O\n0.508025 0.687223 0.977362 O\n0.304774 0.175193 0.935114 O\n0.127109 0.303338 0.852834 O\n0.686559 0.821443 0.938673 O\n0.182425 0.480135 0.787963 O\n0.481237 0.300306 0.896664 O\n0.308069 0.826123 0.766038 O\n0.181842 0.878705 0.712645 O\n0.688219 0.180362 0.983442 O\n0.518009 0.696282 0.852494 O\n0.821451 0.509218 0.961281 O\n0.123203 0.301022 0.727508 O\n0.308637 0.179585 0.810278 O\n0.871300 0.694557 0.896891 O\n0.690630 0.820279 0.814616 O\n0.176719 0.479014 0.662452 O\n0.183192 0.879670 0.587704 O\n0.480122 0.301364 0.772588 O\n0.301784 0.821304 0.639857 O\n0.690489 0.171534 0.858554 O\n0.817975 0.123733 0.912361 O\n0.518409 0.700726 0.727721 O\n0.818095 0.519824 0.836863 O\n0.300989 0.178166 0.684877 O\n0.122629 0.299738 0.602444 O\n0.176567 0.478305 0.537365 O\n0.697819 0.821194 0.689865 O\n0.877096 0.698068 0.772156 O\n0.479086 0.297302 0.647029 O\n0.300705 0.821471 0.515332 O\n0.177607 0.878693 0.462307 O\n0.820140 0.122282 0.787482 O\n0.697973 0.177903 0.734879 O\n0.518238 0.701975 0.602704 O\n0.121118 0.300126 0.477565 O\n0.300557 0.178697 0.559745 O\n0.823060 0.520858 0.712349 O\n0.876139 0.697923 0.647028 O\n0.179183 0.478471 0.412463 O\n0.698248 0.820718 0.564764 O\n0.477406 0.298700 0.522059 O\n0.299807 0.821202 0.390112 O\n0.178853 0.878307 0.337531 O\n0.697749 0.177226 0.609950 O\n0.520461 0.699261 0.477565 O\n0.817941 0.120366 0.662182 O\n0.120516 0.300289 0.352719 O\n0.299725 0.179466 0.434865 O\n0.819985 0.520097 0.586970 O\n0.179350 0.479299 0.287775 O\n0.699830 0.820351 0.440042 O\n0.877814 0.698690 0.522054 O\n0.177202 0.874734 0.212375 O\n0.300197 0.821920 0.265313 O\n0.478671 0.299051 0.397329 O\n0.700003 0.178482 0.484752 O\n0.521441 0.701349 0.352733 O\n0.822243 0.123340 0.537556 O\n0.300312 0.179740 0.309986 O\n0.123236 0.302236 0.228116 O\n0.820119 0.520894 0.462359 O\n0.879577 0.700086 0.397339 O\n0.179421 0.480217 0.163392 O\n0.700476 0.820777 0.315187 O\n0.182063 0.877687 0.087692 O\n0.303486 0.824335 0.140351 O\n0.479732 0.301673 0.272447 O\n0.821345 0.120517 0.412473 O\n0.700353 0.179073 0.359942 O\n0.523138 0.701586 0.228119 O\n0.124827 0.303503 0.103158 O\n0.302821 0.179045 0.185346 O\n0.821998 0.521400 0.337542 O\n0.699344 0.822089 0.190324 O\n0.178747 0.491121 0.038653 O\n0.878034 0.699830 0.272453 O\n0.310124 0.818185 0.016170 O\n0.482453 0.298760 0.147339 O\n0.823218 0.122940 0.287823 O\n0.699128 0.178507 0.234647 O\n0.520833 0.702550 0.103145 O\n0.824879 0.521666 0.212549 O\n0.312109 0.180606 0.061417 O\n0.697419 0.823334 0.065018 O\n0.876839 0.700782 0.147689 O\n0.492407 0.312775 0.022703 O\n0.696591 0.178126 0.110005 O\n0.818263 0.123327 0.162548 O\n0.823770 0.519538 0.087331 O\n0.868282 0.687842 0.022481 O\n0.820685 0.131574 0.039059 O\n",
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"elements": [
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"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-La-O-Ti",
"density": 5.452012853732166,
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"volume": 1663.1853630537325,
"volume_molar": 6.299331047975649,
"formula_full": "La7 Ti27 Al5 Cu24 O96",
"formula_reduced": "La7Ti27Al5(CuO4)24",
"formula_anonymous": "A5B7C24D27E96",
"energy": -1272.4773477,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:30.203000Z",
"spacegroup": 1
}
]
}