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{
"id": "mp-3748",
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"structure_string": "Al1 Cu1 O2\n1.0\n5.754577 -1.439372 0.000000\n5.754577 1.439372 0.000000\n5.394552 0.000000 2.466933\nAl Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.889957 0.889957 0.889957 O\n0.110043 0.110043 0.110043 O\n",
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{
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"formula_full": "Ba2 Y2 Co4 O10",
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{
"id": "mp-1022595",
"created_at": "2022-09-04T14:47:45.248492Z",
"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.820355 0.000000 0.000000\n0.000000 6.173175 0.000000\n0.000000 0.000000 10.606017\nMg Zn Mo\n12 2 2\ndirect\n0.000000 0.264507 0.090720 Mg\n0.000000 0.735493 0.090720 Mg\n0.000000 0.500000 0.833414 Mg\n0.500000 0.242679 0.915787 Mg\n0.500000 0.757321 0.915787 Mg\n0.500000 0.500000 0.665593 Mg\n0.000000 0.764507 0.590720 Mg\n0.000000 0.235493 0.590720 Mg\n0.000000 0.000000 0.333414 Mg\n0.500000 0.742679 0.415787 Mg\n0.500000 0.257321 0.415787 Mg\n0.500000 0.000000 0.165593 Mg\n0.000000 0.500000 0.318208 Zn\n0.000000 0.000000 0.818208 Zn\n0.500000 0.500000 0.169771 Mo\n0.500000 0.000000 0.669771 Mo\n",
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"formula_full": "Mg12 Zn2 Mo2",
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"spacegroup": 38
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{
"id": "mp-504732",
"created_at": "2022-09-04T14:47:44.317771Z",
"structure_string": "Ti12 Mn12 O4\n1.0\n0.000000 5.946461 5.946461\n5.946461 0.000000 5.946461\n5.946461 5.946461 0.000000\nTi Mn O\n12 12 4\ndirect\n0.932035 0.932035 0.567965 Ti\n0.682035 0.317965 0.317965 Ti\n0.317965 0.682035 0.682035 Ti\n0.682035 0.682035 0.317965 Ti\n0.682035 0.317965 0.682035 Ti\n0.317965 0.682035 0.317965 Ti\n0.567965 0.932035 0.567965 Ti\n0.567965 0.932035 0.932035 Ti\n0.932035 0.567965 0.567965 Ti\n0.932035 0.567965 0.932035 Ti\n0.317965 0.317965 0.682035 Ti\n0.567965 0.567965 0.932035 Ti\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.911290 0.266130 0.911290 Mn\n0.338710 0.338710 0.983870 Mn\n0.983870 0.338710 0.338710 Mn\n0.338710 0.338710 0.338710 Mn\n0.266130 0.911290 0.911290 Mn\n0.911290 0.911290 0.911290 Mn\n0.911290 0.911290 0.266130 Mn\n0.338710 0.983870 0.338710 Mn\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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"formula_full": "Ti12 Mn12 O4",
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"spacegroup": 227
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{
"id": "mp-758936",
"created_at": "2022-09-04T14:47:44.444396Z",
"structure_string": "Na4 Co2 P8 H32 O40\n1.0\n10.847146 0.000000 0.000000\n0.000000 7.250589 0.000000\n0.000000 5.259913 10.975786\nNa Co P H O\n4 2 8 32 40\ndirect\n0.830410 0.205926 0.041730 Na\n0.330410 0.794074 0.458270 Na\n0.669590 0.205926 0.541730 Na\n0.169590 0.794074 0.958270 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.743205 0.679978 0.583511 P\n0.243205 0.320022 0.916489 P\n0.545273 0.043513 0.220288 P\n0.045273 0.956487 0.279712 P\n0.954727 0.043513 0.720288 P\n0.454727 0.956487 0.779712 P\n0.756795 0.679978 0.083511 P\n0.256795 0.320022 0.416489 P\n0.090155 0.736959 0.604671 H\n0.463501 0.659880 0.697184 H\n0.070111 0.482795 0.893934 H\n0.879961 0.510344 0.806017 H\n0.664907 0.470088 0.844784 H\n0.207139 0.136756 0.288883 H\n0.164907 0.529912 0.655216 H\n0.379961 0.489656 0.693983 H\n0.915355 0.912496 0.424142 H\n0.613197 0.898774 0.444102 H\n0.570111 0.517205 0.606066 H\n0.963501 0.340120 0.802816 H\n0.590155 0.263041 0.895329 H\n0.113197 0.101226 0.055898 H\n0.415355 0.087504 0.075858 H\n0.707139 0.863244 0.211117 H\n0.292861 0.136756 0.788883 H\n0.584645 0.912496 0.924142 H\n0.886803 0.898774 0.944102 H\n0.409845 0.736959 0.104671 H\n0.036499 0.659880 0.197184 H\n0.429889 0.482795 0.393934 H\n0.386803 0.101226 0.555898 H\n0.084645 0.087504 0.575858 H\n0.620039 0.510344 0.306017 H\n0.835093 0.470088 0.344784 H\n0.792861 0.863244 0.711117 H\n0.335093 0.529912 0.155216 H\n0.120039 0.489656 0.193983 H\n0.929889 0.517205 0.106066 H\n0.536499 0.340120 0.302816 H\n0.909845 0.263041 0.395329 H\n0.672793 0.889991 0.514233 O\n0.758993 0.647312 0.716149 O\n0.157662 0.493964 0.922462 O\n0.526763 0.272578 0.177507 O\n0.442871 0.591785 0.643861 O\n0.131734 0.640619 0.579326 O\n0.863500 0.687167 0.517522 O\n0.363500 0.312833 0.982478 O\n0.631734 0.359381 0.920674 O\n0.942871 0.408215 0.856139 O\n0.961143 0.033414 0.360197 O\n0.184816 0.989016 0.307853 O\n0.657662 0.506036 0.577538 O\n0.018719 0.089156 0.145855 O\n0.258993 0.352688 0.783851 O\n0.518719 0.910844 0.354145 O\n0.684816 0.010984 0.192147 O\n0.172793 0.110009 0.985767 O\n0.461143 0.966586 0.139803 O\n0.973237 0.272578 0.677507 O\n0.026763 0.727422 0.322493 O\n0.538857 0.033414 0.860197 O\n0.827207 0.889991 0.014233 O\n0.315184 0.989016 0.807853 O\n0.481281 0.089156 0.645855 O\n0.741007 0.647312 0.216149 O\n0.981281 0.910844 0.854145 O\n0.342338 0.493964 0.422462 O\n0.815184 0.010984 0.692147 O\n0.038857 0.966586 0.639803 O\n0.057129 0.591785 0.143861 O\n0.368266 0.640619 0.079326 O\n0.636500 0.687167 0.017522 O\n0.136500 0.312833 0.482478 O\n0.868266 0.359381 0.420674 O\n0.557129 0.408215 0.356139 O\n0.473237 0.727422 0.822493 O\n0.842338 0.506036 0.077538 O\n0.241007 0.352688 0.283851 O\n0.327207 0.110009 0.485767 O\n",
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"volume": 863.2257847054198,
"volume_molar": 6.044729282741271,
"formula_full": "Na4 Co2 P8 H32 O40",
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"spacegroup": 14
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{
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"structure_string": "Ca2 Cl4\n1.0\n6.439033 0.000000 0.000000\n0.000000 6.439033 0.000000\n0.000000 0.000000 4.223217\nCa Cl\n2 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.695667 0.695667 0.000000 Cl\n0.195667 0.804333 0.500000 Cl\n0.304333 0.304333 0.000000 Cl\n0.804333 0.195667 0.500000 Cl\n",
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{
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"structure_string": "Ca4 Al6 Si6 O26\n1.0\n5.655963 0.000000 0.000000\n0.000000 8.918844 0.000000\n0.000000 4.287139 9.293985\nCa Al Si O\n4 6 6 26\ndirect\n0.250000 0.610626 0.149674 Ca\n0.750000 0.389374 0.850326 Ca\n0.250000 0.174678 0.424346 Ca\n0.750000 0.825322 0.575654 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.250000 0.942214 0.769939 Al\n0.750000 0.057786 0.230061 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.592421 0.731294 Si\n0.750000 0.407579 0.268706 Si\n0.250000 0.868261 0.317030 Si\n0.750000 0.131739 0.682970 Si\n0.250000 0.290589 0.050240 Si\n0.750000 0.709411 0.949760 Si\n0.250000 0.067485 0.872497 O\n0.750000 0.932515 0.127503 O\n0.250000 0.338156 0.183500 O\n0.750000 0.661844 0.816500 O\n0.005073 0.191805 0.044107 O\n0.994927 0.808195 0.955893 O\n0.505073 0.808195 0.955893 O\n0.494927 0.191805 0.044107 O\n0.250000 0.782797 0.704618 O\n0.750000 0.217203 0.295382 O\n0.250000 0.895308 0.144974 O\n0.750000 0.104692 0.855026 O\n0.015871 0.542758 0.662830 O\n0.984129 0.457242 0.337170 O\n0.515871 0.457242 0.337170 O\n0.484129 0.542758 0.662830 O\n0.014788 0.955285 0.352253 O\n0.985212 0.044715 0.647747 O\n0.514788 0.044715 0.647747 O\n0.485212 0.955285 0.352253 O\n0.250000 0.352616 0.553886 O\n0.750000 0.647384 0.446114 O\n0.250000 0.468605 0.904227 O\n0.750000 0.531395 0.095773 O\n0.250000 0.665197 0.407373 O\n0.750000 0.334803 0.592627 O\n",
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{
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"structure_string": "Y1 Mg14 Mn1 O16\n1.0\n8.742935 0.000000 0.000000\n0.000000 8.742935 0.000000\n0.000000 0.000000 4.376649\nY Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249747 0.000000 0.500000 Mg\n0.750253 0.000000 0.500000 Mg\n0.236163 0.500000 0.500000 Mg\n0.763837 0.500000 0.500000 Mg\n0.000000 0.249747 0.500000 Mg\n0.500000 0.236163 0.500000 Mg\n0.000000 0.750253 0.500000 Mg\n0.500000 0.763837 0.500000 Mg\n0.243102 0.243102 0.000000 Mg\n0.756898 0.243102 0.000000 Mg\n0.243102 0.756898 0.000000 Mg\n0.756898 0.756898 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.257659 0.000000 O\n0.500000 0.241888 0.000000 O\n0.000000 0.742341 0.000000 O\n0.500000 0.758112 0.000000 O\n0.250278 0.250278 0.500000 O\n0.749722 0.250278 0.500000 O\n0.250278 0.749722 0.500000 O\n0.749722 0.749722 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257659 0.000000 0.000000 O\n0.742341 0.000000 0.000000 O\n0.241888 0.500000 0.000000 O\n0.758112 0.500000 0.000000 O\n",
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{
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{
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Zr2 Si1 O2\n1.0\n3.144421 0.000000 0.000000\n0.000000 3.144421 0.000000\n0.000000 0.000000 11.774436\nZr Si O\n2 1 2\ndirect\n0.500000 0.500000 0.239746 Zr\n0.500000 0.500000 0.760254 Zr\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.610585 O\n0.500000 0.500000 0.389415 O\n",
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"formula_full": "Zr2 Si1 O2",
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}