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{
"id": "mp-1214641",
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"structure_string": "Ba4 Re8 O36\n1.0\n7.520710 0.000000 0.000000\n0.017054 7.669126 0.000000\n1.602800 0.091032 15.706995\nBa Re O\n4 8 36\ndirect\n0.221155 0.828542 0.131774 Ba\n0.778845 0.171458 0.868226 Ba\n0.218679 0.180703 0.631042 Ba\n0.781321 0.819297 0.368958 Ba\n0.699737 0.862882 0.649427 Re\n0.300263 0.137118 0.350573 Re\n0.761827 0.693646 0.988238 Re\n0.238173 0.306354 0.011762 Re\n0.284281 0.872458 0.852776 Re\n0.715719 0.127542 0.147224 Re\n0.236487 0.697443 0.508504 Re\n0.763513 0.302557 0.491496 Re\n0.162700 0.029852 0.799058 O\n0.837300 0.970148 0.200942 O\n0.513560 0.921264 0.838764 O\n0.486440 0.078736 0.161236 O\n0.080409 0.647079 0.437094 O\n0.919591 0.352921 0.562906 O\n0.767779 0.849728 0.540188 O\n0.232221 0.150272 0.459812 O\n0.711824 0.494267 0.942242 O\n0.288176 0.505733 0.057758 O\n0.177719 0.971448 0.304154 O\n0.822281 0.028552 0.695846 O\n0.427577 0.785024 0.450560 O\n0.572423 0.214976 0.549440 O\n0.082853 0.333591 0.937055 O\n0.917147 0.666409 0.062945 O\n0.215152 0.879422 0.962057 O\n0.784848 0.120578 0.037943 O\n0.294811 0.512251 0.565431 O\n0.705189 0.487749 0.434569 O\n0.733854 0.660098 0.695535 O\n0.266146 0.339902 0.304465 O\n0.496912 0.345722 0.748281 O\n0.503088 0.654278 0.251719 O\n0.002702 0.569103 0.246151 O\n0.997298 0.430897 0.753849 O\n0.434490 0.215698 0.960531 O\n0.565510 0.784302 0.039469 O\n0.470127 0.911579 0.661366 O\n0.529873 0.088421 0.338634 O\n0.853590 0.834156 0.907303 O\n0.146410 0.165844 0.092697 O\n0.251708 0.662137 0.816203 O\n0.748292 0.337863 0.183797 O\n0.140639 0.852704 0.580418 O\n0.859361 0.147296 0.419582 O\n",
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"formula_full": "Ba4 Re8 O36",
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{
"id": "mp-1229099",
"created_at": "2022-09-04T14:46:06.048588Z",
"structure_string": "Al4 Si8 O24\n1.0\n7.877565 0.000000 0.000000\n0.000000 7.877565 0.000000\n0.000000 0.000000 8.413109\nAl Si O\n4 8 24\ndirect\n0.911593 0.088407 0.250000 Al\n0.088407 0.911593 0.750000 Al\n0.588407 0.588407 0.500000 Al\n0.411593 0.411593 0.000000 Al\n0.825663 0.387880 0.981500 Si\n0.174337 0.612120 0.481500 Si\n0.887880 0.674337 0.231500 Si\n0.112120 0.325663 0.731500 Si\n0.612120 0.174337 0.518500 Si\n0.387880 0.825663 0.018500 Si\n0.674337 0.887880 0.768500 Si\n0.325663 0.112120 0.268500 Si\n0.623958 0.385316 0.945187 O\n0.376042 0.614684 0.445187 O\n0.885316 0.876042 0.195187 O\n0.114684 0.123958 0.695187 O\n0.614684 0.376042 0.554813 O\n0.385316 0.623958 0.054813 O\n0.876042 0.885316 0.804813 O\n0.123958 0.114684 0.304813 O\n0.871318 0.227628 0.093544 O\n0.128682 0.772372 0.593544 O\n0.727628 0.628682 0.343544 O\n0.272372 0.371318 0.843544 O\n0.772372 0.128682 0.406456 O\n0.227628 0.871318 0.906456 O\n0.628682 0.727628 0.656456 O\n0.371318 0.272372 0.156456 O\n0.931696 0.377797 0.815076 O\n0.068304 0.622203 0.315076 O\n0.877797 0.568304 0.065076 O\n0.122203 0.431696 0.565076 O\n0.622203 0.068304 0.684924 O\n0.377797 0.931696 0.184924 O\n0.568304 0.877797 0.934924 O\n0.431696 0.122203 0.434924 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 2.2792020239836535,
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"formula_full": "Al4 Si8 O24",
"formula_reduced": "Al(SiO3)2",
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"spacegroup": 96
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{
"id": "mp-13178",
"created_at": "2022-09-04T14:46:06.053075Z",
"structure_string": "Al2 N2\n1.0\n1.656058 -2.868376 0.000000\n1.656058 2.868376 0.000000\n0.000000 0.000000 4.187563\nAl N\n2 2\ndirect\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.750000 N\n0.333333 0.666667 0.250000 N\n",
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"elements": [
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"density": 3.421648366361545,
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"formula_full": "Al2 N2",
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{
"id": "mp-24476",
"created_at": "2022-09-04T14:46:06.053646Z",
"structure_string": "Mn4 H24 C8 O24\n1.0\n7.366339 0.000000 0.000000\n0.000000 8.948551 0.000000\n0.000000 1.232830 9.591055\nMn H C O\n4 24 8 24\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.647267 0.465858 0.282157 H\n0.147267 0.534142 0.217843 H\n0.352733 0.534142 0.717843 H\n0.852733 0.465858 0.782157 H\n0.097727 0.696658 0.260741 H\n0.402273 0.696658 0.760741 H\n0.902273 0.303342 0.739259 H\n0.897019 0.205158 0.492916 H\n0.717562 0.937028 0.771061 H\n0.217562 0.062972 0.728939 H\n0.282438 0.062972 0.228939 H\n0.782438 0.937028 0.271061 H\n0.397019 0.794842 0.007084 H\n0.102981 0.794842 0.507084 H\n0.602981 0.205158 0.992916 H\n0.974055 0.328370 0.108174 H\n0.608537 0.769094 0.041148 H\n0.891463 0.769094 0.541148 H\n0.391463 0.230906 0.958852 H\n0.597727 0.303342 0.239259 H\n0.525945 0.328370 0.608174 H\n0.474055 0.671630 0.391826 H\n0.025945 0.671630 0.891826 H\n0.108537 0.230906 0.458852 H\n0.114100 0.325683 0.066929 C\n0.614100 0.674317 0.433071 C\n0.885900 0.674317 0.933071 C\n0.385900 0.325683 0.566929 C\n0.284340 0.959040 0.778354 C\n0.215660 0.959040 0.278354 C\n0.784340 0.040960 0.721646 C\n0.715660 0.040960 0.221646 C\n0.339096 0.210771 0.509232 O\n0.839096 0.789229 0.990768 O\n0.660904 0.789229 0.490768 O\n0.160904 0.210771 0.009232 O\n0.515527 0.271049 0.935389 O\n0.015527 0.728951 0.564611 O\n0.484473 0.728951 0.064611 O\n0.216273 0.436724 0.081418 O\n0.261227 0.909399 0.402688 O\n0.238773 0.909399 0.902688 O\n0.738773 0.090601 0.597312 O\n0.599050 0.103100 0.292447 O\n0.099050 0.896900 0.207553 O\n0.400950 0.896900 0.707553 O\n0.716273 0.563276 0.418582 O\n0.761227 0.090601 0.097312 O\n0.889256 0.411313 0.703105 O\n0.389256 0.588687 0.796895 O\n0.110744 0.588687 0.296895 O\n0.610744 0.411313 0.203105 O\n0.783727 0.563276 0.918582 O\n0.283727 0.436724 0.581418 O\n0.984473 0.271049 0.435389 O\n0.900950 0.103100 0.792447 O\n",
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],
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"density": 1.9016265191553596,
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"volume": 632.2237411092638,
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"formula_full": "Mn4 H24 C8 O24",
"formula_reduced": "MnH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -392.2367736000001,
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"spacegroup": 14
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{
"id": "mp-1178553",
"created_at": "2022-09-04T14:46:06.056869Z",
"structure_string": "Ba2 La4 Cl16\n1.0\n-6.602848 6.602848 3.996731\n6.602848 -6.602848 3.996731\n6.602848 6.602848 -3.996731\nBa La Cl\n2 4 16\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.310950 0.658101 0.073620 La\n0.341899 0.415519 0.652849 La\n0.762670 0.689050 0.347151 La\n0.584481 0.237330 0.926380 La\n0.339530 0.434244 0.186947 Cl\n0.146033 0.448046 0.479421 Cl\n0.333388 0.853967 0.302013 Cl\n0.548098 0.283676 0.210997 Cl\n0.918669 0.335562 0.070913 Cl\n0.072679 0.337101 0.789003 Cl\n0.716324 0.927321 0.264422 Cl\n0.152244 0.081331 0.416893 Cl\n0.264649 0.847756 0.929087 Cl\n0.847417 0.660470 0.094714 Cl\n0.664438 0.735351 0.583107 Cl\n0.565756 0.752703 0.905286 Cl\n0.247297 0.152583 0.813053 Cl\n0.551954 0.031375 0.697987 Cl\n0.968625 0.666612 0.520579 Cl\n0.662899 0.451902 0.735578 Cl\n",
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"volume": 696.9915451376896,
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{
"id": "mp-642844",
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"structure_string": "Ba2 H10 Br2 O6\n1.0\n4.645382 0.000000 0.000000\n0.000000 4.645382 0.000000\n0.000000 0.000000 11.877573\nBa H Br O\n2 10 2 6\ndirect\n0.000000 0.500000 0.811963 Ba\n0.500000 0.000000 0.188037 Ba\n0.179347 0.000000 0.627187 H\n0.820653 0.000000 0.627187 H\n0.500000 0.679347 0.627187 H\n0.500000 0.320653 0.627187 H\n0.320653 0.500000 0.372813 H\n0.679347 0.500000 0.372813 H\n0.000000 0.820653 0.372813 H\n0.000000 0.179347 0.372813 H\n0.500000 0.000000 0.489897 H\n0.000000 0.500000 0.510103 H\n0.500000 0.000000 0.905299 Br\n0.000000 0.500000 0.094701 Br\n0.000000 0.000000 0.676739 O\n0.500000 0.500000 0.676739 O\n0.500000 0.500000 0.323261 O\n0.000000 0.000000 0.323261 O\n0.500000 0.000000 0.571740 O\n0.000000 0.500000 0.428260 O\n",
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{
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"structure_string": "K2 Au2 O4\n1.0\n2.240380 -6.027446 0.000000\n2.240380 6.027446 0.000000\n0.000000 0.000000 6.103880\nK Au O\n2 2 4\ndirect\n0.703610 0.296390 0.250000 K\n0.296390 0.703610 0.750000 K\n0.002750 0.997250 0.750000 Au\n0.997250 0.002750 0.250000 Au\n0.112310 0.887690 0.494740 O\n0.887690 0.112310 0.505260 O\n0.887690 0.112310 0.994740 O\n0.112310 0.887690 0.005260 O\n",
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{
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"structure_string": "Sr4 Li1 Y2 Ru2 O12\n1.0\n5.830248 0.002603 -0.138911\n0.002712 5.951601 0.039900\n-0.165810 0.057210 8.327530\nSr Li Y Ru O\n4 1 2 2 12\ndirect\n0.512312 0.546700 0.243631 Sr\n0.943699 0.069372 0.290665 Sr\n0.001681 0.953564 0.733892 Sr\n0.482459 0.457120 0.743448 Sr\n0.151211 0.915814 0.060166 Li\n0.477178 0.000236 0.496920 Y\n0.008982 0.480724 0.994861 Y\n0.529329 0.000334 0.992317 Ru\n0.986320 0.505310 0.500758 Ru\n0.918958 0.517091 0.732592 O\n0.581591 0.017810 0.763386 O\n0.062339 0.484891 0.269659 O\n0.417012 0.975132 0.223702 O\n0.780045 0.773470 0.462179 O\n0.700967 0.277747 0.045268 O\n0.184247 0.228738 0.540958 O\n0.325610 0.707229 0.958791 O\n0.231756 0.183489 0.949029 O\n0.252441 0.709597 0.541190 O\n0.825826 0.822084 0.040328 O\n0.709370 0.300630 0.463134 O\n",
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{
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"structure_string": "Ti1 Zn1 Cu2\n1.0\n0.000000 2.996806 2.996806\n2.996806 0.000000 2.996806\n2.996806 2.996806 0.000000\nTi Zn Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"structure_string": "Li1 Sm4 Ti2 Mn2 O12\n1.0\n5.471292 -0.073911 -0.049299\n-0.076060 6.016511 0.040851\n-0.041699 0.056685 7.895210\nLi Sm Ti Mn O\n1 4 2 2 12\ndirect\n0.861479 0.236661 0.857145 Li\n0.045713 0.896602 0.715162 Sm\n0.445230 0.419704 0.748400 Sm\n0.984213 0.083167 0.255460 Sm\n0.516400 0.572908 0.263810 Sm\n0.513565 0.003017 0.495916 Ti\n0.984136 0.551503 0.019790 Ti\n0.993078 0.490490 0.498825 Mn\n0.484397 0.996960 0.000509 Mn\n0.874316 0.531543 0.769331 O\n0.641123 0.051508 0.739580 O\n0.118366 0.460346 0.235957 O\n0.383309 0.951886 0.261536 O\n0.813368 0.817822 0.448789 O\n0.709557 0.325059 0.057723 O\n0.205515 0.184806 0.544407 O\n0.288007 0.681586 0.937846 O\n0.177113 0.180958 0.919815 O\n0.327299 0.690168 0.555345 O\n0.810047 0.797122 0.076703 O\n0.686269 0.294935 0.431284 O\n",
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Sm-Ti",
"density": 6.429205172056433,
"density_atomic": 0.08082327732135951,
"volume": 259.8261379144822,
"volume_molar": 7.450997979277071,
"formula_full": "Li1 Sm4 Ti2 Mn2 O12",
"formula_reduced": "LiSm4Ti2Mn2O12",
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"updated_at": "2021-11-28T01:37:27.151000Z",
"spacegroup": 1
},
{
"id": "mp-26150",
"created_at": "2022-09-04T14:46:06.801281Z",
"structure_string": "Sb4 P16 O48\n1.0\n13.006461 0.000000 0.000000\n0.000000 7.214088 0.000000\n0.000000 6.893432 9.389632\nSb P O\n4 16 48\ndirect\n0.724252 0.023157 0.482595 Sb\n0.775748 0.023157 0.982595 Sb\n0.275748 0.976843 0.517405 Sb\n0.224252 0.976843 0.017405 Sb\n0.369900 0.168984 0.197243 P\n0.092616 0.940248 0.286054 P\n0.113118 0.501973 0.759471 P\n0.130100 0.168984 0.697243 P\n0.610175 0.607258 0.275626 P\n0.889825 0.607258 0.775626 P\n0.592616 0.059752 0.213946 P\n0.886882 0.498027 0.240529 P\n0.389825 0.392742 0.724374 P\n0.630100 0.831016 0.802757 P\n0.869900 0.831016 0.302757 P\n0.407384 0.940248 0.786054 P\n0.613118 0.498027 0.740529 P\n0.110175 0.392742 0.224374 P\n0.386882 0.501973 0.259471 P\n0.907384 0.059752 0.713946 P\n0.787366 0.838882 0.389141 O\n0.019179 0.160729 0.640162 O\n0.212634 0.161118 0.610859 O\n0.980821 0.839271 0.359838 O\n0.712634 0.838882 0.889141 O\n0.004885 0.426367 0.281576 O\n0.925320 0.786280 0.808173 O\n0.864943 0.578086 0.341082 O\n0.108673 0.878582 0.182820 O\n0.871320 0.005091 0.142174 O\n0.333906 0.854309 0.906129 O\n0.891327 0.121418 0.817180 O\n0.371320 0.994909 0.357826 O\n0.182643 0.276676 0.350384 O\n0.325905 0.719930 0.201326 O\n0.074680 0.213720 0.191827 O\n0.352454 0.608710 0.590693 O\n0.519179 0.839271 0.859838 O\n0.833906 0.145691 0.593871 O\n0.635057 0.578086 0.841082 O\n0.504885 0.573633 0.218424 O\n0.647546 0.391290 0.409307 O\n0.608673 0.121418 0.317180 O\n0.166094 0.854309 0.406129 O\n0.287366 0.161118 0.110859 O\n0.123555 0.306382 0.915482 O\n0.495115 0.426367 0.781576 O\n0.128680 0.994909 0.857826 O\n0.817357 0.723324 0.649616 O\n0.364943 0.421914 0.158918 O\n0.666094 0.145691 0.093871 O\n0.995115 0.573633 0.718424 O\n0.376445 0.306382 0.415482 O\n0.147546 0.608710 0.090693 O\n0.425320 0.213720 0.691827 O\n0.682643 0.723324 0.149616 O\n0.674095 0.280070 0.798674 O\n0.574680 0.786280 0.308173 O\n0.480821 0.160729 0.140162 O\n0.876445 0.693618 0.084518 O\n0.174095 0.719930 0.701326 O\n0.391327 0.878582 0.682820 O\n0.825905 0.280070 0.298674 O\n0.628680 0.005091 0.642174 O\n0.623555 0.693618 0.584518 O\n0.317357 0.276676 0.850384 O\n0.135057 0.421914 0.658918 O\n0.852454 0.391290 0.909307 O\n",
"nsites": 68,
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],
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"density": 3.299474191774312,
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"volume": 881.0268628003597,
"volume_molar": 7.802452619301433,
"formula_full": "Sb4 P16 O48",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -500.60918122,
"energy_per_atom": -7.361899723823529,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -467.63318122,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:27.073000Z",
"spacegroup": 14
},
{
"id": "mp-770289",
"created_at": "2022-09-04T14:46:06.890999Z",
"structure_string": "Ho8 Zr8 O28\n1.0\n5.515410 0.000000 0.000000\n0.000000 7.859967 0.000000\n0.000000 2.025902 13.639179\nHo Zr O\n8 8 28\ndirect\n0.330211 0.862600 0.559023 Ho\n0.778638 0.763461 0.926876 Ho\n0.242204 0.713238 0.134116 Ho\n0.758152 0.638038 0.399078 Ho\n0.258152 0.361962 0.600922 Ho\n0.742204 0.286762 0.865884 Ho\n0.278638 0.236539 0.073124 Ho\n0.830211 0.137400 0.440977 Ho\n0.266170 0.925486 0.319631 Zr\n0.762898 0.972582 0.118102 Zr\n0.777510 0.589499 0.673169 Zr\n0.264305 0.531792 0.875890 Zr\n0.764305 0.468208 0.124110 Zr\n0.277510 0.410501 0.326831 Zr\n0.262898 0.027418 0.881898 Zr\n0.766170 0.074514 0.680369 Zr\n0.554660 0.921941 0.417561 O\n0.417546 0.003244 0.173508 O\n0.633175 0.830018 0.675546 O\n0.385632 0.778159 0.883692 O\n0.044700 0.847724 0.435275 O\n0.051292 0.923337 0.021930 O\n0.966597 0.860011 0.229961 O\n0.112094 0.634590 0.620541 O\n0.912927 0.584499 0.827292 O\n0.631485 0.728870 0.082785 O\n0.406268 0.676236 0.298433 O\n0.575185 0.579842 0.546632 O\n0.546864 0.437372 0.976947 O\n0.473978 0.473352 0.766496 O\n0.973978 0.526648 0.233504 O\n0.046864 0.562628 0.023053 O\n0.075185 0.420158 0.453368 O\n0.906268 0.323764 0.701567 O\n0.131485 0.271130 0.917215 O\n0.412927 0.415501 0.172708 O\n0.612094 0.365410 0.379459 O\n0.466597 0.139989 0.770039 O\n0.551292 0.076663 0.978070 O\n0.544700 0.152276 0.564725 O\n0.885632 0.221841 0.116308 O\n0.133175 0.169982 0.324454 O\n0.917546 0.996756 0.826492 O\n0.054660 0.078059 0.582439 O\n",
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],
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"volume_molar": 8.092542331500201,
"formula_full": "Ho8 Zr8 O28",
"formula_reduced": "Ho2Zr2O7",
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"updated_at": "2021-11-28T01:37:20.141000Z",
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}
]
}