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{
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"results": [
{
"id": "mp-1039931",
"created_at": "2022-09-04T14:46:20.167151Z",
"structure_string": "Cs1 Mg30 B1 O31\n1.0\n8.341264 0.000000 0.000000\n0.000000 8.775890 0.000000\n0.000000 0.000000 8.889715\nCs Mg B O\n1 30 1 31\ndirect\n0.000000 0.010036 0.000000 Cs\n0.000000 0.003294 0.500000 Mg\n0.500000 0.007915 0.500000 Mg\n0.000000 0.507615 0.000000 Mg\n0.500000 0.502419 0.000000 Mg\n0.000000 0.500469 0.500000 Mg\n0.500000 0.496745 0.500000 Mg\n0.256973 0.998851 0.266954 Mg\n0.743027 0.998851 0.266954 Mg\n0.256973 0.998851 0.733046 Mg\n0.743027 0.998851 0.733046 Mg\n0.251795 0.503861 0.252787 Mg\n0.748205 0.503861 0.252787 Mg\n0.251795 0.503861 0.747213 Mg\n0.748205 0.503861 0.747213 Mg\n0.250918 0.742588 0.000000 Mg\n0.749082 0.742588 0.000000 Mg\n0.248833 0.748542 0.500000 Mg\n0.751167 0.748542 0.500000 Mg\n0.256678 0.273642 0.000000 Mg\n0.743322 0.273642 0.000000 Mg\n0.251981 0.252874 0.500000 Mg\n0.748019 0.252874 0.500000 Mg\n0.000000 0.747780 0.258601 Mg\n0.500000 0.754126 0.265420 Mg\n0.000000 0.747780 0.741399 Mg\n0.500000 0.754126 0.734580 Mg\n0.000000 0.258709 0.255449 Mg\n0.500000 0.241521 0.238668 Mg\n0.000000 0.258709 0.744551 Mg\n0.500000 0.241521 0.761332 Mg\n0.500000 0.910871 0.000000 B\n0.000000 0.724357 0.000000 O\n0.000000 0.742248 0.500000 O\n0.500000 0.743629 0.500000 O\n0.000000 0.292075 0.000000 O\n0.500000 0.275450 0.000000 O\n0.000000 0.258148 0.500000 O\n0.500000 0.256253 0.500000 O\n0.249905 0.751928 0.251169 O\n0.750095 0.751928 0.251169 O\n0.249905 0.751928 0.748831 O\n0.750095 0.751928 0.748831 O\n0.248975 0.247173 0.242764 O\n0.751025 0.247173 0.242764 O\n0.248975 0.247173 0.757236 O\n0.751025 0.247173 0.757236 O\n0.344095 0.968973 0.000000 O\n0.655905 0.968973 0.000000 O\n0.251342 0.002445 0.500000 O\n0.748658 0.002445 0.500000 O\n0.256521 0.510528 0.000000 O\n0.743479 0.510528 0.000000 O\n0.251297 0.499126 0.500000 O\n0.748703 0.499126 0.500000 O\n0.000000 0.997085 0.283029 O\n0.500000 0.999406 0.276952 O\n0.000000 0.997085 0.716971 O\n0.500000 0.999406 0.723048 O\n0.000000 0.502310 0.257576 O\n0.500000 0.505955 0.251185 O\n0.000000 0.502310 0.742424 O\n0.500000 0.505955 0.748815 O\n",
"nsites": 63,
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"elements": [
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"Mg",
"B",
"O"
],
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"density_atomic": 0.0968121073609848,
"volume": 650.745053664527,
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"formula_full": "Cs1 Mg30 B1 O31",
"formula_reduced": "CsMg30BO31",
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"energy": -386.62519779,
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"updated_at": "2021-11-28T01:37:24.086000Z",
"spacegroup": 25
},
{
"id": "mp-17912",
"created_at": "2022-09-04T14:46:20.182081Z",
"structure_string": "Rb12 Sb4 Se12\n1.0\n10.391944 0.000000 0.000000\n0.000000 10.391944 0.000000\n0.000000 0.000000 10.391944\nRb Sb Se\n12 4 12\ndirect\n0.316057 0.316057 0.316057 Rb\n0.183943 0.683943 0.816057 Rb\n0.816057 0.183943 0.683943 Rb\n0.683943 0.816057 0.183943 Rb\n0.577390 0.577390 0.577390 Rb\n0.922610 0.422610 0.077390 Rb\n0.077390 0.922610 0.422610 Rb\n0.422610 0.077390 0.922610 Rb\n0.810960 0.810960 0.810960 Rb\n0.689040 0.189040 0.310960 Rb\n0.310960 0.689040 0.189040 Rb\n0.189040 0.310960 0.689040 Rb\n0.025403 0.025403 0.025403 Sb\n0.474597 0.974597 0.525403 Sb\n0.525403 0.474597 0.974597 Sb\n0.974597 0.525403 0.474597 Sb\n0.213075 0.598538 0.495766 Se\n0.495766 0.213075 0.598538 Se\n0.598538 0.495766 0.213075 Se\n0.901462 0.504234 0.713075 Se\n0.995766 0.286925 0.401462 Se\n0.401462 0.995766 0.286925 Se\n0.004234 0.786925 0.098538 Se\n0.504234 0.713075 0.901462 Se\n0.098538 0.004234 0.786925 Se\n0.713075 0.901462 0.504234 Se\n0.786925 0.098538 0.004234 Se\n0.286925 0.401462 0.995766 Se\n",
"nsites": 28,
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"elements": [
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"Sb",
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],
"chemical_system": "Rb-Sb-Se",
"density": 3.640193400819579,
"density_atomic": 0.024949832715307582,
"volume": 1122.2520134502158,
"volume_molar": 24.136998547109332,
"formula_full": "Rb12 Sb4 Se12",
"formula_reduced": "Rb3SbSe3",
"formula_anonymous": "AB3C3",
"energy": -102.5838947,
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"spacegroup": 198
},
{
"id": "mp-752929",
"created_at": "2022-09-04T14:46:20.195769Z",
"structure_string": "Fe4 C8 O24\n1.0\n2.392721 1.065303 -4.004678\n2.381062 22.057982 4.427769\n4.786622 -0.002706 0.000019\nFe C O\n4 8 24\ndirect\n0.125023 0.624911 0.124723 Fe\n0.375021 0.874624 0.375555 Fe\n0.624785 0.125353 0.624850 Fe\n0.875113 0.375077 0.875030 Fe\n0.941023 0.176450 0.941365 C\n0.191261 0.426165 0.191568 C\n0.441268 0.676041 0.441285 C\n0.691252 0.925887 0.691936 C\n0.308631 0.074214 0.308295 C\n0.558874 0.323961 0.558443 C\n0.808853 0.573785 0.808196 C\n0.058942 0.823510 0.058903 C\n0.556292 0.073719 0.347134 O\n0.806693 0.323463 0.597136 O\n0.056534 0.573299 0.847091 O\n0.306756 0.823064 0.097377 O\n0.902246 0.176941 0.227282 O\n0.152580 0.426652 0.477399 O\n0.402595 0.676500 0.727087 O\n0.652444 0.926318 0.977758 O\n0.226944 0.176944 0.693770 O\n0.477154 0.426650 0.943912 O\n0.727085 0.676502 0.193688 O\n0.977112 0.926318 0.444368 O\n0.022738 0.073735 0.555825 O\n0.272998 0.323476 0.806150 O\n0.522871 0.573312 0.055753 O\n0.773120 0.823081 0.306563 O\n0.347433 0.073726 0.022451 O\n0.597503 0.323475 0.272621 O\n0.847700 0.573312 0.522268 O\n0.097379 0.823065 0.773108 O\n0.693251 0.176956 0.902580 O\n0.943481 0.426662 0.152845 O\n0.193518 0.676507 0.402590 O\n0.443528 0.926344 0.653097 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"C",
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],
"chemical_system": "C-Fe-O",
"density": 2.6222496968456297,
"density_atomic": 0.08081527821094649,
"volume": 445.46032380203786,
"volume_molar": 7.451735480364029,
"formula_full": "Fe4 C8 O24",
"formula_reduced": "Fe(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -283.50459084,
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"updated_at": "2021-11-28T01:37:25.325000Z",
"spacegroup": 148
},
{
"id": "mp-1018892",
"created_at": "2022-09-04T14:46:20.467978Z",
"structure_string": "Pr2 Co2 Si2\n1.0\n4.025967 0.000000 0.000000\n0.000000 4.025967 0.000000\n0.000000 0.000000 7.134181\nPr Co Si\n2 2 2\ndirect\n0.000000 0.500000 0.314797 Pr\n0.500000 0.000000 0.685203 Pr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.835141 Si\n0.500000 0.000000 0.164859 Si\n",
"nsites": 6,
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],
"chemical_system": "Co-Pr-Si",
"density": 6.546197054359359,
"density_atomic": 0.05188797299979458,
"volume": 115.63373269608651,
"volume_molar": 11.606043581667453,
"formula_full": "Pr2 Co2 Si2",
"formula_reduced": "PrCoSi",
"formula_anonymous": "ABC",
"energy": -38.49846977999999,
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"updated_at": "2021-11-28T01:37:22.640000Z",
"spacegroup": 129
},
{
"id": "mp-1217602",
"created_at": "2022-09-04T14:46:20.489087Z",
"structure_string": "Ti16 Si8 O68\n1.0\n11.165498 0.000000 0.000000\n0.000000 11.165498 0.000000\n0.000000 0.000000 12.206822\nTi Si O\n16 8 68\ndirect\n0.482040 0.346107 0.398975 Ti\n0.345697 0.517715 0.899184 Ti\n0.017715 0.845697 0.399184 Ti\n0.846107 0.982040 0.898975 Ti\n0.482285 0.345697 0.100816 Ti\n0.346107 0.517960 0.601025 Ti\n0.017960 0.846107 0.101025 Ti\n0.845697 0.982285 0.600816 Ti\n0.517715 0.654303 0.100816 Ti\n0.653893 0.482040 0.601025 Ti\n0.982040 0.153893 0.101025 Ti\n0.154303 0.017715 0.600816 Ti\n0.517960 0.653893 0.398975 Ti\n0.654303 0.482285 0.899184 Ti\n0.982285 0.154303 0.399184 Ti\n0.153893 0.017960 0.898975 Ti\n0.220314 0.278790 0.500154 Si\n0.279686 0.778790 0.999846 Si\n0.278790 0.779686 0.499846 Si\n0.778790 0.720314 0.000154 Si\n0.221210 0.279686 0.000154 Si\n0.779686 0.721210 0.500154 Si\n0.721210 0.220314 0.499846 Si\n0.720314 0.221210 0.999846 Si\n0.490803 0.357424 0.250081 O\n0.357424 0.509197 0.749919 O\n0.009197 0.857424 0.249919 O\n0.857424 0.990803 0.750081 O\n0.509197 0.642576 0.250081 O\n0.642576 0.490803 0.749919 O\n0.990803 0.142576 0.249919 O\n0.142576 0.009197 0.750081 O\n0.486167 0.398958 0.571995 O\n0.398928 0.513739 0.071764 O\n0.013739 0.898928 0.571764 O\n0.898958 0.986167 0.071995 O\n0.486261 0.398928 0.928236 O\n0.398958 0.513833 0.428005 O\n0.013833 0.898958 0.928005 O\n0.898928 0.986261 0.428236 O\n0.513739 0.601072 0.928236 O\n0.601042 0.486167 0.428005 O\n0.986167 0.101042 0.928005 O\n0.101072 0.013739 0.428236 O\n0.513833 0.601042 0.571995 O\n0.601072 0.486261 0.071764 O\n0.986261 0.101072 0.571764 O\n0.101042 0.013833 0.071995 O\n0.335545 0.271331 0.416904 O\n0.271305 0.664155 0.916772 O\n0.164155 0.771305 0.416772 O\n0.771331 0.835545 0.916904 O\n0.335845 0.271305 0.083228 O\n0.271331 0.664455 0.583096 O\n0.164455 0.771331 0.083096 O\n0.771305 0.835845 0.583228 O\n0.664155 0.728695 0.083228 O\n0.728669 0.335545 0.583096 O\n0.835545 0.228669 0.083096 O\n0.228695 0.164155 0.583228 O\n0.664455 0.728669 0.416904 O\n0.728695 0.335845 0.916772 O\n0.835845 0.228695 0.416772 O\n0.228669 0.164455 0.916904 O\n0.448652 0.219446 0.752160 O\n0.219446 0.551348 0.247840 O\n0.051348 0.719446 0.747840 O\n0.719446 0.948652 0.252160 O\n0.551348 0.780554 0.752160 O\n0.780554 0.448652 0.247840 O\n0.948652 0.280554 0.747840 O\n0.280554 0.051348 0.252160 O\n0.595407 0.228554 0.430676 O\n0.229515 0.404446 0.930763 O\n0.904446 0.729515 0.430763 O\n0.728554 0.095407 0.930676 O\n0.595554 0.229515 0.069237 O\n0.228554 0.404593 0.569324 O\n0.904593 0.728554 0.069324 O\n0.729515 0.095554 0.569237 O\n0.404446 0.770485 0.069237 O\n0.771446 0.595407 0.569324 O\n0.095407 0.271446 0.069324 O\n0.270485 0.904446 0.569237 O\n0.404593 0.771446 0.430676 O\n0.770485 0.595554 0.930763 O\n0.095554 0.270485 0.430763 O\n0.271446 0.904593 0.930676 O\n0.500000 0.000000 0.332355 O\n0.500000 0.000000 0.832355 O\n0.000000 0.500000 0.667645 O\n0.000000 0.500000 0.167645 O\n",
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"volume": 1521.8043036272502,
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"formula_full": "Ti16 Si8 O68",
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"energy": -709.98552107,
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"updated_at": "2021-11-28T01:37:28.929000Z",
"spacegroup": 114
},
{
"id": "mp-865403",
"created_at": "2022-09-04T14:46:20.490992Z",
"structure_string": "Tm4 Mg2 Ge4\n1.0\n7.192761 0.000000 0.000000\n0.000000 7.192761 0.000000\n0.000000 0.000000 4.201547\nTm Mg Ge\n4 2 4\ndirect\n0.677055 0.177055 0.500000 Tm\n0.322945 0.822945 0.500000 Tm\n0.177055 0.322945 0.500000 Tm\n0.822945 0.677055 0.500000 Tm\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.875516 0.375516 0.000000 Ge\n0.124484 0.624484 0.000000 Ge\n0.375516 0.124484 0.000000 Ge\n0.624484 0.875516 0.000000 Ge\n",
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"volume": 217.3704406724206,
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"formula_full": "Tm4 Mg2 Ge4",
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"updated_at": "2021-11-28T01:37:31.223000Z",
"spacegroup": 127
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{
"id": "mp-1174345",
"created_at": "2022-09-04T14:46:20.204227Z",
"structure_string": "Li7 Co5 O12\n1.0\n1.498235 6.205497 0.000000\n-1.498235 6.205497 0.000000\n0.000000 3.071480 11.529714\nLi Co O\n7 5 12\ndirect\n0.002078 0.002078 0.250463 Li\n0.666712 0.666712 0.085692 Li\n0.333288 0.333288 0.914308 Li\n0.997922 0.997922 0.749537 Li\n0.665984 0.665984 0.579856 Li\n0.334016 0.334016 0.420144 Li\n0.000000 0.000000 0.500000 Li\n0.339542 0.339542 0.658322 Co\n0.660458 0.660458 0.341678 Co\n0.331453 0.331453 0.167994 Co\n0.000000 0.000000 0.000000 Co\n0.668547 0.668547 0.832006 Co\n0.840262 0.840262 0.043605 O\n0.507180 0.507180 0.876486 O\n0.179361 0.179361 0.709464 O\n0.833463 0.833463 0.551163 O\n0.516566 0.516566 0.368506 O\n0.173598 0.173598 0.212026 O\n0.166537 0.166537 0.448837 O\n0.820639 0.820639 0.290536 O\n0.492820 0.492820 0.123514 O\n0.159738 0.159738 0.956395 O\n0.826402 0.826402 0.787974 O\n0.483434 0.483434 0.631494 O\n",
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"spacegroup": 12
},
{
"id": "mp-1232516",
"created_at": "2022-09-04T14:46:20.208414Z",
"structure_string": "Mn4 P4 S12\n1.0\n-2.901161 -5.269018 0.911995\n-5.948108 0.004245 -5.466675\n2.719140 -5.234959 -8.145327\nMn P S\n4 4 12\ndirect\n0.499007 0.840638 0.159373 Mn\n0.001019 0.659338 0.340655 Mn\n0.999213 0.340661 0.659227 Mn\n0.500692 0.159406 0.840738 Mn\n0.054446 0.894997 0.946925 P\n0.554479 0.394980 0.446940 P\n0.945534 0.105011 0.053060 P\n0.445564 0.604994 0.553076 P\n0.739768 0.511872 0.259222 S\n0.239729 0.011889 0.759226 S\n0.260266 0.488112 0.740774 S\n0.760248 0.988121 0.240778 S\n0.754760 0.844225 0.921236 S\n0.254813 0.344249 0.421168 S\n0.239939 0.683861 0.086597 S\n0.739896 0.183853 0.586631 S\n0.760120 0.316138 0.913366 S\n0.260071 0.816134 0.413409 S\n0.245198 0.155740 0.078835 S\n0.745240 0.655782 0.578764 S\n",
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