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{
"id": "mp-866107",
"created_at": "2022-09-04T14:39:31.573241Z",
"structure_string": "Ac2 Ir1 Pd1\n1.0\n0.000000 3.757416 3.757416\n3.757416 0.000000 3.757416\n3.757416 3.757416 0.000000\nAc Ir Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "U4 V4 Cu4 O40\n1.0\n0.000000 8.234186 0.000000\n-0.193385 0.000000 9.763664\n10.408960 0.000000 -2.640489\nU V Cu O\n4 4 4 40\ndirect\n0.517212 0.995703 0.678768 U\n0.017212 0.004297 0.821232 U\n0.482788 0.004297 0.321232 U\n0.982788 0.995703 0.178768 U\n0.359842 0.910863 0.939663 V\n0.859842 0.089137 0.560337 V\n0.640158 0.089137 0.060337 V\n0.140158 0.910863 0.439663 V\n0.537534 0.566920 0.900426 Cu\n0.037534 0.433080 0.599574 Cu\n0.462466 0.433080 0.099574 Cu\n0.962466 0.566920 0.400426 Cu\n0.289969 0.933873 0.783386 O\n0.789969 0.066127 0.716614 O\n0.710031 0.066127 0.216614 O\n0.210031 0.933873 0.283386 O\n0.959037 0.818658 0.767891 O\n0.459037 0.181342 0.732109 O\n0.040963 0.181342 0.232109 O\n0.540963 0.818658 0.267891 O\n0.576918 0.810261 0.629681 O\n0.076918 0.189739 0.870319 O\n0.423082 0.189739 0.370319 O\n0.923082 0.810261 0.129681 O\n0.058218 0.012064 0.604958 O\n0.558218 0.987936 0.895042 O\n0.941782 0.987936 0.395042 O\n0.441782 0.012064 0.104958 O\n0.654264 0.043490 0.499539 O\n0.154264 0.956510 0.000461 O\n0.345736 0.956510 0.500461 O\n0.845736 0.043490 0.999539 O\n0.895318 0.262003 0.574973 O\n0.395318 0.737997 0.925027 O\n0.104682 0.737997 0.425027 O\n0.604682 0.262003 0.074973 O\n0.424056 0.415159 0.928565 O\n0.924056 0.584841 0.571435 O\n0.575944 0.584841 0.071435 O\n0.075944 0.415159 0.428565 O\n0.529766 0.514279 0.715905 O\n0.029766 0.485721 0.784095 O\n0.470234 0.485721 0.284095 O\n0.970234 0.514279 0.215905 O\n0.806358 0.593189 0.882014 O\n0.306358 0.406811 0.617986 O\n0.193642 0.406811 0.117986 O\n0.693642 0.593189 0.382014 O\n0.880745 0.470516 0.836333 O\n0.380745 0.529484 0.663667 O\n0.119255 0.529484 0.163667 O\n0.619255 0.470516 0.336333 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "Cu-O-U-V",
"density": 4.088448441112132,
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"volume": 832.6323005924309,
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"formula_full": "U4 V4 Cu4 O40",
"formula_reduced": "UVCuO10",
"formula_anonymous": "ABCD10",
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"updated_at": "2021-11-28T01:34:23.852000Z",
"spacegroup": 14
},
{
"id": "mp-1226157",
"created_at": "2022-09-04T14:39:31.618603Z",
"structure_string": "Cs2 Ti1 W3 O12\n1.0\n6.344740 -3.706685 0.000000\n6.344740 3.706685 0.000000\n4.179244 0.000000 6.043936\nCs Ti W O\n2 1 3 12\ndirect\n0.633426 0.633426 0.633426 Cs\n0.366574 0.366574 0.366574 Cs\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.940602 0.312376 0.312376 O\n0.312370 0.941172 0.941172 O\n0.312376 0.312376 0.940602 O\n0.941172 0.941172 0.312370 O\n0.941172 0.312370 0.941172 O\n0.312376 0.940602 0.312376 O\n0.059398 0.687624 0.687624 O\n0.687630 0.058828 0.058828 O\n0.687624 0.687624 0.059398 O\n0.058828 0.058828 0.687630 O\n0.058828 0.687630 0.058828 O\n0.687624 0.059398 0.687624 O\n",
"nsites": 18,
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"elements": [
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"density": 6.175229036558174,
"density_atomic": 0.06331741004970333,
"volume": 284.2820005725161,
"volume_molar": 9.511034572122735,
"formula_full": "Cs2 Ti1 W3 O12",
"formula_reduced": "Cs2Ti(WO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -153.08953219,
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"updated_at": "2021-11-28T01:34:30.190000Z",
"spacegroup": 166
},
{
"id": "mp-1178037",
"created_at": "2022-09-04T14:39:31.688137Z",
"structure_string": "Li8 Co4 Ni12 O32\n1.0\n8.077961 -0.009624 0.049648\n-0.010422 8.145578 -0.021715\n0.049888 -0.020578 8.037375\nLi Co Ni O\n8 4 12 32\ndirect\n0.997540 0.003784 0.997615 Li\n0.252979 0.245070 0.253538 Li\n0.246679 0.744920 0.746776 Li\n0.494886 0.003877 0.494338 Li\n0.503038 0.502069 0.001337 Li\n0.752305 0.247419 0.756560 Li\n0.750070 0.747023 0.247723 Li\n0.002690 0.506489 0.500760 Li\n0.121660 0.874712 0.371435 Co\n0.373575 0.123737 0.873240 Co\n0.625646 0.625875 0.624774 Co\n0.880362 0.373999 0.131075 Co\n0.123978 0.125775 0.626106 Ni\n0.129180 0.374674 0.878141 Ni\n0.126637 0.623484 0.124138 Ni\n0.379275 0.373880 0.628870 Ni\n0.375543 0.624955 0.372890 Ni\n0.369868 0.874345 0.118747 Ni\n0.630155 0.374341 0.380139 Ni\n0.623951 0.124782 0.125479 Ni\n0.619077 0.875701 0.870283 Ni\n0.875503 0.126753 0.378150 Ni\n0.869543 0.877312 0.621524 Ni\n0.876034 0.624669 0.876145 Ni\n0.107502 0.111092 0.392487 O\n0.100761 0.877955 0.609435 O\n0.122756 0.603716 0.892874 O\n0.138215 0.142829 0.859518 O\n0.118219 0.389981 0.113400 O\n0.147225 0.374917 0.644287 O\n0.131453 0.643780 0.355593 O\n0.136417 0.857021 0.131381 O\n0.366222 0.144940 0.636861 O\n0.364164 0.359156 0.863132 O\n0.358742 0.642625 0.129980 O\n0.394613 0.605524 0.618006 O\n0.355997 0.873163 0.351354 O\n0.398160 0.376035 0.395545 O\n0.376608 0.102919 0.108680 O\n0.385930 0.888222 0.882566 O\n0.614483 0.388491 0.616606 O\n0.621721 0.603803 0.393679 O\n0.602560 0.876499 0.103215 O\n0.646357 0.372603 0.147678 O\n0.608377 0.106678 0.887720 O\n0.642684 0.142850 0.363702 O\n0.633672 0.862474 0.634427 O\n0.627205 0.645597 0.853915 O\n0.863565 0.358784 0.370460 O\n0.871745 0.143093 0.146034 O\n0.851589 0.873179 0.854521 O\n0.883537 0.894457 0.387257 O\n0.854283 0.647645 0.625321 O\n0.880537 0.107850 0.611942 O\n0.897624 0.376671 0.894515 O\n0.896903 0.605952 0.124265 O\n",
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],
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"volume": 528.8319835750468,
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"formula_full": "Li8 Co4 Ni12 O32",
"formula_reduced": "Li2CoNi3O8",
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"energy": -343.77264409000003,
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},
{
"id": "mp-1189352",
"created_at": "2022-09-04T14:39:31.784643Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n3.491710 2.015940 4.654183\n-3.491710 2.015940 4.654183\n0.000000 -4.031879 4.654183\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.177611 0.777633 0.777633 H\n0.777633 0.777633 0.177611 H\n0.777633 0.177611 0.777633 H\n0.822389 0.222367 0.222367 H\n0.222367 0.222367 0.822389 H\n0.222367 0.822389 0.222367 H\n0.819613 0.819613 0.819613 Cl\n0.180387 0.180387 0.180387 Cl\n0.356905 0.732623 0.732623 O\n0.732623 0.732623 0.356905 O\n0.732623 0.356905 0.732623 O\n0.643095 0.267377 0.267377 O\n0.267377 0.267377 0.643095 O\n0.267377 0.643095 0.267377 O\n",
"nsites": 18,
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"formula_full": "Zn1 Cu3 H6 Cl2 O6",
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{
"id": "mp-568904",
"created_at": "2022-09-04T14:39:31.600580Z",
"structure_string": "K4 Th4 Sb8 Se24\n1.0\n15.316532 0.000000 0.000000\n0.000000 4.300291 0.000000\n0.000000 0.783864 17.276213\nK Th Sb Se\n4 4 8 24\ndirect\n0.286730 0.735478 0.672867 K\n0.213270 0.735478 0.172867 K\n0.713270 0.264522 0.327133 K\n0.786730 0.264522 0.827133 K\n0.870950 0.299823 0.091046 Th\n0.129050 0.700177 0.908954 Th\n0.629050 0.299823 0.591046 Th\n0.370950 0.700177 0.408954 Th\n0.873669 0.730702 0.525773 Sb\n0.626331 0.730702 0.025773 Sb\n0.373669 0.269298 0.974227 Sb\n0.974264 0.753592 0.296543 Sb\n0.474264 0.246408 0.203457 Sb\n0.025736 0.246408 0.703457 Sb\n0.126331 0.269298 0.474227 Sb\n0.525736 0.753592 0.796543 Sb\n0.529420 0.663860 0.302574 Se\n0.029420 0.336140 0.197426 Se\n0.970580 0.663860 0.802574 Se\n0.170756 0.730755 0.373343 Se\n0.829244 0.269245 0.626657 Se\n0.918715 0.319944 0.408315 Se\n0.081285 0.680056 0.591685 Se\n0.794570 0.790800 0.984897 Se\n0.329244 0.730755 0.873343 Se\n0.705430 0.790800 0.484897 Se\n0.670756 0.269245 0.126657 Se\n0.418715 0.680056 0.091685 Se\n0.013343 0.819651 0.058960 Se\n0.172510 0.211608 0.789467 Se\n0.470580 0.336140 0.697426 Se\n0.327490 0.211608 0.289467 Se\n0.581285 0.319944 0.908315 Se\n0.827490 0.788392 0.210533 Se\n0.672510 0.788392 0.710533 Se\n0.205430 0.209200 0.015103 Se\n0.986657 0.180349 0.941040 Se\n0.486657 0.819651 0.558960 Se\n0.513343 0.180349 0.441040 Se\n0.294570 0.209200 0.515103 Se\n",
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"formula_full": "K4 Th4 Sb8 Se24",
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{
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