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{
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{
"id": "mp-1203165",
"created_at": "2022-09-04T14:45:20.750395Z",
"structure_string": "Mg4 H32 Cl8 O16\n1.0\n7.350381 0.000000 0.000000\n0.000000 8.483815 0.000000\n0.000000 0.000000 10.967656\nMg H Cl O\n4 32 8 16\ndirect\n0.500000 0.123661 0.750000 Mg\n0.000000 0.376339 0.250000 Mg\n0.500000 0.876339 0.250000 Mg\n0.000000 0.623661 0.750000 Mg\n0.713117 0.032024 0.559325 H\n0.786883 0.467976 0.059325 H\n0.213117 0.467976 0.440675 H\n0.286883 0.032024 0.940675 H\n0.286883 0.967976 0.440675 H\n0.213117 0.532024 0.940675 H\n0.786883 0.532024 0.559325 H\n0.713117 0.967976 0.059325 H\n0.705397 0.215534 0.556825 H\n0.794603 0.284466 0.056825 H\n0.205397 0.284466 0.443175 H\n0.294603 0.215534 0.943175 H\n0.294603 0.784466 0.443175 H\n0.205397 0.715534 0.943175 H\n0.794603 0.715534 0.556825 H\n0.705397 0.784466 0.056825 H\n0.572527 0.438094 0.802746 H\n0.927473 0.061906 0.302746 H\n0.072527 0.061906 0.197254 H\n0.427473 0.438094 0.697254 H\n0.427473 0.561906 0.197254 H\n0.072527 0.938094 0.697254 H\n0.927473 0.938094 0.802746 H\n0.572527 0.561906 0.302746 H\n0.574127 0.808506 0.801491 H\n0.925873 0.691494 0.301491 H\n0.074127 0.691494 0.198509 H\n0.425873 0.808506 0.698509 H\n0.425873 0.191494 0.198509 H\n0.074127 0.308506 0.698509 H\n0.925873 0.308506 0.801491 H\n0.574127 0.191494 0.301491 H\n0.230091 0.123015 0.596494 Cl\n0.269909 0.376985 0.096494 Cl\n0.730091 0.376985 0.403506 Cl\n0.769909 0.123015 0.903506 Cl\n0.769909 0.876985 0.403506 Cl\n0.730091 0.623015 0.903506 Cl\n0.269909 0.623015 0.596494 Cl\n0.230091 0.876985 0.096494 Cl\n0.500000 0.367976 0.750000 O\n0.000000 0.132024 0.250000 O\n0.500000 0.632024 0.250000 O\n0.000000 0.867976 0.750000 O\n0.691113 0.124614 0.611927 O\n0.808887 0.375386 0.111927 O\n0.191113 0.375386 0.388073 O\n0.308887 0.124614 0.888073 O\n0.308887 0.875386 0.388073 O\n0.191113 0.624614 0.888073 O\n0.808887 0.624614 0.611927 O\n0.691113 0.875386 0.111927 O\n0.500000 0.878798 0.750000 O\n0.000000 0.621202 0.250000 O\n0.500000 0.121202 0.250000 O\n0.000000 0.378798 0.750000 O\n",
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"formula_full": "Mg4 H32 Cl8 O16",
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"updated_at": "2021-11-28T01:37:03.100000Z",
"spacegroup": 60
},
{
"id": "mp-726240",
"created_at": "2022-09-04T14:39:13.271933Z",
"structure_string": "V8 Zn16 H8 O40\n1.0\n6.141854 0.000000 0.000000\n0.000000 9.033583 0.000000\n0.000000 0.000000 14.792094\nV Zn H O\n8 16 8 40\ndirect\n0.250000 0.689494 0.925432 V\n0.250000 0.810506 0.425432 V\n0.750000 0.310506 0.074568 V\n0.750000 0.189494 0.574568 V\n0.750000 0.019737 0.839212 V\n0.750000 0.480263 0.339212 V\n0.250000 0.980263 0.160788 V\n0.250000 0.519737 0.660788 V\n0.250000 0.087543 0.924915 Zn\n0.250000 0.412457 0.424915 Zn\n0.750000 0.912457 0.075085 Zn\n0.750000 0.587543 0.575085 Zn\n0.750000 0.660243 0.794000 Zn\n0.750000 0.839757 0.294000 Zn\n0.250000 0.339757 0.206000 Zn\n0.250000 0.160243 0.706000 Zn\n0.994769 0.375061 0.860476 Zn\n0.505231 0.124939 0.360476 Zn\n0.494769 0.624939 0.139524 Zn\n0.005231 0.875061 0.639524 Zn\n0.005231 0.624939 0.139524 Zn\n0.494769 0.875061 0.639524 Zn\n0.505231 0.375061 0.860476 Zn\n0.994769 0.124939 0.360476 Zn\n0.250000 0.344209 0.001918 H\n0.250000 0.155791 0.501918 H\n0.750000 0.655791 0.998082 H\n0.750000 0.844209 0.498082 H\n0.750000 0.400376 0.714240 H\n0.750000 0.099624 0.214240 H\n0.250000 0.599624 0.285760 H\n0.250000 0.900376 0.785760 H\n0.750000 0.873789 0.753298 O\n0.750000 0.626211 0.253298 O\n0.250000 0.126211 0.246702 O\n0.250000 0.373789 0.746702 O\n0.250000 0.874939 0.899167 O\n0.250000 0.625061 0.399167 O\n0.750000 0.125061 0.100833 O\n0.750000 0.374939 0.600833 O\n0.750000 0.343042 0.958499 O\n0.750000 0.156958 0.458499 O\n0.250000 0.656958 0.041501 O\n0.250000 0.843042 0.541501 O\n0.012569 0.610974 0.878833 O\n0.487431 0.889026 0.378833 O\n0.512569 0.389026 0.121167 O\n0.987431 0.110974 0.621167 O\n0.987431 0.389026 0.121167 O\n0.512569 0.110974 0.621167 O\n0.487431 0.610974 0.878833 O\n0.012569 0.889026 0.378833 O\n0.750000 0.933993 0.940410 O\n0.750000 0.566007 0.440410 O\n0.250000 0.066007 0.059590 O\n0.250000 0.433993 0.559590 O\n0.985771 0.131829 0.832929 O\n0.514229 0.368171 0.332929 O\n0.485771 0.868171 0.167071 O\n0.014229 0.631829 0.667071 O\n0.014229 0.868171 0.167071 O\n0.485771 0.631829 0.667071 O\n0.514229 0.131829 0.832929 O\n0.985771 0.368171 0.332929 O\n0.250000 0.313583 0.938460 O\n0.250000 0.186417 0.438460 O\n0.750000 0.686417 0.061540 O\n0.750000 0.813583 0.561540 O\n0.750000 0.433513 0.778402 O\n0.750000 0.066487 0.278402 O\n0.250000 0.566487 0.221598 O\n0.250000 0.933513 0.721598 O\n",
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"elements": [
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],
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"formula_full": "V8 Zn16 H8 O40",
"formula_reduced": "VZn2HO5",
"formula_anonymous": "ABC2D5",
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"updated_at": "2021-11-28T01:34:37.799000Z",
"spacegroup": 62
},
{
"id": "mp-775826",
"created_at": "2022-09-04T14:44:05.361372Z",
"structure_string": "Fe3 Co7 O20\n1.0\n2.895382 0.000000 0.000000\n0.000000 5.789640 0.000000\n0.000000 2.779786 20.399181\nFe Co O\n3 7 20\ndirect\n0.000000 0.098656 0.799038 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.901344 0.200962 Fe\n0.500000 0.895086 0.698211 Co\n0.500000 0.300231 0.899455 Co\n0.500000 0.699769 0.100545 Co\n0.000000 0.301225 0.400623 Co\n0.500000 0.104914 0.301789 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.698775 0.599377 Co\n0.000000 0.685913 0.691906 O\n0.500000 0.907973 0.606322 O\n0.500000 0.322431 0.807783 O\n0.000000 0.106015 0.702744 O\n0.500000 0.876012 0.790888 O\n0.000000 0.510498 0.903037 O\n0.000000 0.089362 0.895825 O\n0.500000 0.277247 0.991284 O\n0.000000 0.489502 0.096963 O\n0.500000 0.722753 0.008716 O\n0.000000 0.910638 0.104175 O\n0.500000 0.677569 0.192217 O\n0.000000 0.314087 0.308094 O\n0.500000 0.123988 0.209112 O\n0.000000 0.893985 0.297256 O\n0.000000 0.290722 0.493138 O\n0.500000 0.510013 0.407575 O\n0.500000 0.092027 0.393678 O\n0.000000 0.709278 0.506862 O\n0.500000 0.489987 0.592425 O\n",
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"formula_full": "Fe3 Co7 O20",
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},
{
"id": "mp-756830",
"created_at": "2022-09-04T14:45:36.405142Z",
"structure_string": "Mg1 Cu2 Si4 O12\n1.0\n5.285034 0.000000 0.000000\n0.595244 5.715321 0.000000\n1.237457 0.531166 7.169807\nMg Cu Si O\n1 2 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.507103 0.822881 0.185372 Cu\n0.492897 0.177119 0.814628 Cu\n0.306753 0.782710 0.619509 Si\n0.779293 0.587591 0.802198 Si\n0.220707 0.412409 0.197802 Si\n0.693247 0.217290 0.380491 Si\n0.242524 0.005882 0.754027 O\n0.757476 0.994118 0.245973 O\n0.730354 0.791039 0.955379 O\n0.294572 0.877460 0.404333 O\n0.577435 0.631057 0.652842 O\n0.253354 0.679190 0.097526 O\n0.076214 0.608584 0.698611 O\n0.923786 0.391416 0.301389 O\n0.746646 0.320810 0.902474 O\n0.422565 0.368943 0.347158 O\n0.705428 0.122540 0.595667 O\n0.269646 0.208961 0.044621 O\n",
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],
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"density": 3.494319026039108,
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"formula_full": "Mg1 Cu2 Si4 O12",
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{
"id": "mp-1177356",
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"structure_string": "Li4 Nb3 V3 Fe2 O16\n1.0\n3.070071 5.253334 0.000000\n-3.070071 5.253334 0.000000\n0.000000 0.125851 9.894073\nLi Nb V Fe O\n4 3 3 2 16\ndirect\n0.331865 0.331865 0.098982 Li\n0.992723 0.992723 0.000965 Li\n0.987568 0.987568 0.505911 Li\n0.665540 0.665540 0.614418 Li\n0.169528 0.169528 0.785739 Nb\n0.836460 0.342661 0.286600 Nb\n0.342661 0.836460 0.286600 Nb\n0.663835 0.166939 0.784708 V\n0.166939 0.663835 0.784708 V\n0.826936 0.826936 0.290277 V\n0.348339 0.348339 0.520229 Fe\n0.673621 0.673621 0.996914 Fe\n0.673697 0.174685 0.402698 O\n0.481402 0.481402 0.662878 O\n0.327893 0.327893 0.898045 O\n0.004405 0.004405 0.683926 O\n0.002735 0.002735 0.188035 O\n0.174685 0.673697 0.402698 O\n0.476284 0.041831 0.656982 O\n0.041831 0.476284 0.656982 O\n0.841181 0.841181 0.889773 O\n0.161680 0.161680 0.400216 O\n0.969303 0.501588 0.164265 O\n0.501588 0.969303 0.164265 O\n0.658347 0.658347 0.404333 O\n0.846928 0.316479 0.894166 O\n0.515850 0.515850 0.172687 O\n0.316479 0.846928 0.894166 O\n",
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{
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"volume": 136.77589339767667,
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"formula_full": "Zr3 Ge1 O8",
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"energy": -110.4763418,
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{
"id": "mp-756358",
"created_at": "2022-09-04T14:48:08.911844Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n-5.114985 0.000000 0.000000\n2.533032 5.369167 0.000000\n-0.047932 -2.530270 -6.640422\nLi Fe O F\n2 4 4 6\ndirect\n0.116299 0.563290 0.015860 Li\n0.065019 0.465146 0.526017 Li\n0.675056 0.893660 0.871038 Fe\n0.705251 0.883462 0.367668 Fe\n0.279798 0.106847 0.623978 Fe\n0.325003 0.123985 0.129478 Fe\n0.863820 0.905073 0.633042 O\n0.507286 0.891153 0.130525 O\n0.454237 0.090504 0.859885 O\n0.117977 0.114075 0.366834 O\n0.635496 0.501652 0.243722 F\n0.294303 0.750910 0.451424 F\n0.937909 0.754965 0.962344 F\n0.041948 0.246642 0.040400 F\n0.677725 0.243117 0.531413 F\n0.325826 0.500257 0.751013 F\n",
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"formula_full": "Li2 Fe4 O4 F6",
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{
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