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{
"id": "mp-1183218",
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{
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"structure_string": "Mg16 Ti8 O32\n1.0\n6.083049 8.345624 0.000000\n-6.083049 8.345624 0.000000\n0.000000 0.016879 6.080348\nMg Ti O\n16 8 32\ndirect\n0.622242 0.377758 0.000000 Mg\n0.125700 0.374975 0.000931 Mg\n0.125824 0.123165 0.248868 Mg\n0.624631 0.626705 0.248772 Mg\n0.309676 0.562577 0.243182 Mg\n0.812367 0.065538 0.246779 Mg\n0.437360 0.186386 0.255666 Mg\n0.941086 0.686169 0.259310 Mg\n0.125544 0.874456 0.500000 Mg\n0.313831 0.058914 0.740690 Mg\n0.437423 0.690324 0.756818 Mg\n0.813614 0.562640 0.744334 Mg\n0.934462 0.187633 0.753221 Mg\n0.373295 0.375369 0.751228 Mg\n0.876835 0.874176 0.751132 Mg\n0.625025 0.874300 0.999069 Mg\n0.119469 0.880531 0.000000 Ti\n0.377105 0.872870 0.254297 Ti\n0.872863 0.377114 0.232556 Ti\n0.128137 0.363579 0.502312 Ti\n0.636421 0.871863 0.497688 Ti\n0.616229 0.383771 0.500000 Ti\n0.127130 0.622895 0.745703 Ti\n0.622886 0.127137 0.767444 Ti\n0.251194 0.987264 0.016245 O\n0.496890 0.757992 0.031410 O\n0.756109 0.495026 0.027092 O\n0.992860 0.257034 0.030897 O\n0.248395 0.765697 0.240959 O\n0.746241 0.268188 0.260355 O\n0.000930 0.482831 0.263663 O\n0.504241 0.983626 0.258628 O\n0.234312 0.264730 0.263890 O\n0.513127 0.486333 0.262743 O\n0.015132 0.983734 0.235112 O\n0.737404 0.765170 0.263637 O\n0.254759 0.990318 0.466689 O\n0.747308 0.488219 0.479808 O\n0.740375 0.999032 0.516247 O\n0.236606 0.499849 0.517772 O\n0.009682 0.745241 0.533311 O\n0.500151 0.763394 0.482228 O\n0.511781 0.252692 0.520192 O\n0.000968 0.259625 0.483753 O\n0.016266 0.984868 0.764888 O\n0.513667 0.486873 0.737257 O\n0.234830 0.262596 0.736363 O\n0.735270 0.765688 0.736110 O\n0.517169 0.999070 0.736337 O\n0.731812 0.253759 0.739645 O\n0.234303 0.751605 0.759041 O\n0.016374 0.495759 0.741372 O\n0.012736 0.748806 0.983755 O\n0.242008 0.503110 0.968590 O\n0.504974 0.243891 0.972908 O\n0.742966 0.007140 0.969103 O\n",
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"elements": [
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"density": 3.453081472829924,
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"formula_full": "Mg16 Ti8 O32",
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{
"id": "mp-559755",
"created_at": "2022-09-04T14:45:16.115700Z",
"structure_string": "Sm4 Se6 O18\n1.0\n7.076448 0.000000 0.000000\n3.501443 7.217863 0.000000\n2.240274 2.377848 8.619849\nSm Se O\n4 6 18\ndirect\n0.627170 0.350181 0.323749 Sm\n0.372830 0.649819 0.676251 Sm\n0.228204 0.311262 0.128265 Sm\n0.771796 0.688738 0.871735 Sm\n0.453630 0.175959 0.743823 Se\n0.190869 0.765605 0.035361 Se\n0.870896 0.780458 0.489687 Se\n0.809131 0.234395 0.964639 Se\n0.546370 0.824041 0.256177 Se\n0.129104 0.219542 0.510313 Se\n0.674786 0.018547 0.834709 O\n0.325214 0.981453 0.165291 O\n0.641201 0.784517 0.616992 O\n0.358799 0.215483 0.383008 O\n0.391121 0.785624 0.890190 O\n0.320986 0.337137 0.856774 O\n0.902842 0.343521 0.053700 O\n0.539966 0.335718 0.592788 O\n0.697608 0.439327 0.822690 O\n0.097158 0.656479 0.946300 O\n0.171585 0.985984 0.585095 O\n0.030744 0.686235 0.641881 O\n0.608879 0.214376 0.109810 O\n0.679014 0.662863 0.143226 O\n0.460034 0.664282 0.407212 O\n0.302392 0.560673 0.177310 O\n0.828415 0.014016 0.414905 O\n0.969256 0.313765 0.358119 O\n",
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"formula_full": "Sm4 Se6 O18",
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"formula_anonymous": "A2B3C9",
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{
"id": "mp-625452",
"created_at": "2022-09-04T14:45:16.273976Z",
"structure_string": "Pr2 H6 O6\n1.0\n3.770591 0.000000 0.000000\n0.000000 6.561267 0.000000\n0.000000 3.219544 5.758139\nPr H O\n2 6 6\ndirect\n0.000000 0.665457 0.664694 Pr\n0.500000 0.339537 0.324056 Pr\n0.000000 0.140267 0.141102 H\n0.000000 0.141380 0.688219 H\n0.000000 0.718100 0.140007 H\n0.500000 0.864070 0.853727 H\n0.500000 0.858859 0.285537 H\n0.500000 0.280370 0.857542 H\n0.000000 0.088625 0.307002 O\n0.000000 0.310177 0.592402 O\n0.000000 0.607789 0.081682 O\n0.500000 0.912161 0.688604 O\n0.500000 0.692145 0.394058 O\n0.500000 0.396660 0.908420 O\n",
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"volume": 142.45551989222065,
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"formula_full": "Pr2 H6 O6",
"formula_reduced": "Pr(HO)3",
"formula_anonymous": "AB3C3",
"energy": -90.39932665,
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{
"id": "mp-754755",
"created_at": "2022-09-04T14:45:16.017559Z",
"structure_string": "Li2 V2 F8\n1.0\n1.998692 6.409782 0.000000\n-1.998692 6.409782 0.000000\n0.000000 1.997076 6.277882\nLi V F\n2 2 8\ndirect\n0.801898 0.801898 0.801947 Li\n0.198102 0.198102 0.198053 Li\n0.889768 0.889768 0.206336 V\n0.110232 0.110232 0.793664 V\n0.943939 0.943939 0.875261 F\n0.860839 0.860839 0.501695 F\n0.250935 0.250935 0.843651 F\n0.376175 0.376175 0.200372 F\n0.623825 0.623825 0.799628 F\n0.749065 0.749065 0.156349 F\n0.139161 0.139161 0.498305 F\n0.056061 0.056061 0.124739 F\n",
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{
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"created_at": "2022-09-04T14:45:16.137163Z",
"structure_string": "Ca8 Ir2 O12\n1.0\n4.634230 -4.713971 0.000000\n4.634230 4.713971 0.000000\n-0.160853 0.000000 6.608460\nCa Ir O\n8 2 12\ndirect\n0.610325 0.889675 0.250000 Ca\n0.889675 0.250000 0.610325 Ca\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.389675 0.110325 Ca\n0.110325 0.750000 0.389675 Ca\n0.389675 0.110325 0.750000 Ca\n0.250000 0.610325 0.889675 Ca\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.571292 0.445028 0.796569 O\n0.796569 0.571292 0.445028 O\n0.445028 0.796569 0.571292 O\n0.928708 0.703431 0.054972 O\n0.054972 0.928708 0.703431 O\n0.703431 0.054972 0.928708 O\n0.428708 0.554972 0.203431 O\n0.203431 0.428708 0.554972 O\n0.554972 0.203431 0.428708 O\n0.071292 0.296569 0.945028 O\n0.296569 0.945028 0.071292 O\n0.945028 0.071292 0.296569 O\n",
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"formula_full": "Ca8 Ir2 O12",
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{
"id": "mp-1069296",
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"structure_string": "Eu3 In1 O1\n1.0\n4.960716 0.000000 0.000000\n0.000000 4.960716 0.000000\n0.000000 0.000000 4.960716\nEu In O\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-758899",
"created_at": "2022-09-04T14:45:20.745052Z",
"structure_string": "Sb8 O4 F32\n1.0\n5.547240 0.000000 0.000000\n0.000000 9.248581 0.000000\n0.000000 3.854311 15.138275\nSb O F\n8 4 32\ndirect\n0.804759 0.900628 0.874828 Sb\n0.195241 0.900628 0.374828 Sb\n0.068707 0.534647 0.843388 Sb\n0.068707 0.465353 0.656612 Sb\n0.931293 0.534647 0.343388 Sb\n0.931293 0.465353 0.156612 Sb\n0.804759 0.099372 0.625172 Sb\n0.195241 0.099372 0.125172 Sb\n0.946121 0.713908 0.854184 O\n0.053879 0.713908 0.354184 O\n0.946121 0.286092 0.645816 O\n0.053879 0.286092 0.145816 O\n0.947704 0.000000 0.750000 F\n0.111871 0.938082 0.917188 F\n0.678947 0.798420 0.985664 F\n0.532931 0.859098 0.811539 F\n0.696463 0.906494 0.623102 F\n0.052296 0.000000 0.250000 F\n0.888129 0.938082 0.417188 F\n0.321053 0.798420 0.485664 F\n0.467069 0.859098 0.311539 F\n0.303537 0.906494 0.123102 F\n0.193168 0.632674 0.715916 F\n0.377163 0.519979 0.893527 F\n0.905876 0.607598 0.569562 F\n0.814078 0.500000 0.750000 F\n0.806832 0.632674 0.215916 F\n0.905876 0.392402 0.930438 F\n0.622837 0.519979 0.393527 F\n0.377163 0.480021 0.606473 F\n0.094124 0.607598 0.069562 F\n0.193168 0.367326 0.784084 F\n0.185922 0.500000 0.250000 F\n0.094124 0.392402 0.430438 F\n0.622837 0.480021 0.106473 F\n0.806832 0.367326 0.284084 F\n0.696463 0.093506 0.876898 F\n0.532931 0.140902 0.688461 F\n0.678947 0.201580 0.514336 F\n0.111871 0.061918 0.582812 F\n0.303537 0.093506 0.376898 F\n0.467069 0.140902 0.188461 F\n0.321053 0.201580 0.014336 F\n0.888129 0.061918 0.082812 F\n",
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"formula_full": "Sb8 O4 F32",
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{
"id": "mp-816836",
"created_at": "2022-09-04T14:45:16.152198Z",
"structure_string": "Li6 Mo12 O39\n1.0\n8.348637 0.000000 0.000000\n-0.965982 8.692179 0.000000\n-0.899539 -4.352081 11.026602\nLi Mo O\n6 12 39\ndirect\n0.691964 0.285672 0.375061 Li\n0.308036 0.714328 0.624939 Li\n0.707272 0.498304 0.989747 Li\n0.292728 0.501696 0.010253 Li\n0.895632 0.751320 0.629821 Li\n0.104368 0.248680 0.370179 Li\n0.029683 0.763358 0.037215 Mo\n0.970317 0.236642 0.962785 Mo\n0.632758 0.783218 0.035813 Mo\n0.367242 0.216782 0.964187 Mo\n0.774064 0.946329 0.365099 Mo\n0.225936 0.053671 0.634901 Mo\n0.377496 0.972102 0.361784 Mo\n0.622504 0.027898 0.638216 Mo\n0.582731 0.397272 0.637564 Mo\n0.417269 0.602728 0.362436 Mo\n0.972901 0.381419 0.636226 Mo\n0.027099 0.618581 0.363774 Mo\n0.935658 0.467921 0.805304 O\n0.064342 0.532079 0.194696 O\n0.981071 0.126969 0.790437 O\n0.018929 0.873031 0.209563 O\n0.889625 0.433406 0.380171 O\n0.110375 0.566594 0.619829 O\n0.500000 0.000000 0.000000 O\n0.491921 0.681723 0.997192 O\n0.508079 0.318277 0.002808 O\n0.403087 0.958692 0.615641 O\n0.596913 0.041308 0.384359 O\n0.439219 0.263751 0.602332 O\n0.560781 0.736249 0.397668 O\n0.452924 0.619382 0.582182 O\n0.547076 0.380618 0.417818 O\n0.394097 0.821604 0.207100 O\n0.605903 0.178396 0.792900 O\n0.340838 0.211274 0.205760 O\n0.659162 0.788726 0.794240 O\n0.345984 0.447652 0.807472 O\n0.654016 0.552348 0.192528 O\n0.240400 0.839979 0.789041 O\n0.759600 0.160021 0.210959 O\n0.214784 0.423322 0.407713 O\n0.785216 0.576678 0.592287 O\n0.258919 0.732878 0.389842 O\n0.741081 0.267122 0.610158 O\n0.266338 0.034307 0.413011 O\n0.733662 0.965693 0.586989 O\n0.151745 0.016931 0.990849 O\n0.848255 0.983069 0.009151 O\n0.189215 0.294460 0.994101 O\n0.810785 0.705540 0.005899 O\n0.136953 0.675756 0.997882 O\n0.863047 0.324244 0.002118 O\n0.083501 0.951398 0.597231 O\n0.916499 0.048602 0.402769 O\n0.087202 0.297573 0.583266 O\n0.912798 0.702427 0.416734 O\n",
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