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{
"id": "mp-1207538",
"created_at": "2022-09-04T14:42:12.901376Z",
"structure_string": "Zn51 Co9\n1.0\n5.625806 -9.744182 0.000000\n5.625806 9.744182 0.000000\n0.000000 0.000000 7.689209\nZn Co\n51 9\ndirect\n0.931175 0.689386 0.833043 Zn\n0.758211 0.068825 0.166376 Zn\n0.068825 0.310614 0.833043 Zn\n0.310614 0.241789 0.499710 Zn\n0.241789 0.931175 0.166376 Zn\n0.689386 0.758211 0.499710 Zn\n0.685871 0.572956 0.993121 Zn\n0.887085 0.314129 0.326454 Zn\n0.314129 0.427044 0.993121 Zn\n0.427044 0.112915 0.659787 Zn\n0.112915 0.685871 0.326454 Zn\n0.572956 0.887085 0.659787 Zn\n0.518182 0.626708 0.791929 Zn\n0.108526 0.481818 0.125262 Zn\n0.481818 0.373292 0.791929 Zn\n0.373292 0.891474 0.458596 Zn\n0.891474 0.518182 0.125262 Zn\n0.626708 0.108526 0.458596 Zn\n0.932433 0.779886 0.511066 Zn\n0.847453 0.067567 0.844400 Zn\n0.067567 0.220114 0.511066 Zn\n0.220114 0.152547 0.177733 Zn\n0.152547 0.932433 0.844400 Zn\n0.779886 0.847453 0.177733 Zn\n0.575996 0.843447 0.989620 Zn\n0.267451 0.424004 0.322953 Zn\n0.424004 0.156553 0.989620 Zn\n0.156553 0.732549 0.656287 Zn\n0.732549 0.575996 0.322953 Zn\n0.843447 0.267451 0.656287 Zn\n0.789377 0.813928 0.821183 Zn\n0.024551 0.210623 0.154516 Zn\n0.210623 0.186072 0.821183 Zn\n0.186072 0.975449 0.487850 Zn\n0.975449 0.789377 0.154516 Zn\n0.813928 0.024551 0.487850 Zn\n0.370073 0.888830 0.857624 Zn\n0.518756 0.629927 0.190957 Zn\n0.629927 0.111170 0.857624 Zn\n0.111170 0.481244 0.524291 Zn\n0.481244 0.370073 0.190957 Zn\n0.888830 0.518756 0.524291 Zn\n0.722692 0.384055 0.833007 Zn\n0.661363 0.277308 0.166340 Zn\n0.277308 0.615945 0.833007 Zn\n0.615945 0.338637 0.499673 Zn\n0.338637 0.722692 0.166340 Zn\n0.384055 0.661363 0.499673 Zn\n0.500000 0.500000 0.494757 Zn\n0.000000 0.500000 0.828091 Zn\n0.500000 0.000000 0.161424 Zn\n0.714762 0.574820 0.662199 Co\n0.860058 0.285238 0.995532 Co\n0.285238 0.425180 0.662199 Co\n0.425180 0.139942 0.328865 Co\n0.139942 0.714762 0.995532 Co\n0.574820 0.860058 0.328865 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.333334 Co\n0.000000 0.000000 0.666667 Co\n",
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"volume": 843.027613419142,
"volume_molar": 8.461384920961564,
"formula_full": "Zn51 Co9",
"formula_reduced": "Zn17Co3",
"formula_anonymous": "A3B17",
"energy": -133.34159137,
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"updated_at": "2021-11-28T01:35:50.417000Z",
"spacegroup": 171
},
{
"id": "mp-9392",
"created_at": "2022-09-04T14:42:12.905748Z",
"structure_string": "Sr4 Al6 Te1 O12\n1.0\n-4.734829 4.734829 4.734829\n4.734829 -4.734829 4.734829\n4.734829 4.734829 -4.734829\nSr Al Te O\n4 6 1 12\ndirect\n0.592018 0.592018 0.592018 Sr\n0.407982 0.000000 0.000000 Sr\n0.000000 0.000000 0.407982 Sr\n0.000000 0.407982 0.000000 Sr\n0.250000 0.500000 0.750000 Al\n0.750000 0.500000 0.250000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.500000 0.250000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.000000 0.000000 0.000000 Te\n0.000000 0.616200 0.305515 O\n0.383800 0.383800 0.689315 O\n0.000000 0.305515 0.616200 O\n0.305515 0.000000 0.616200 O\n0.694485 0.310685 0.694485 O\n0.310685 0.694485 0.694485 O\n0.694485 0.694485 0.310685 O\n0.616200 0.305515 0.000000 O\n0.305515 0.616200 0.000000 O\n0.383800 0.689315 0.383800 O\n0.616200 0.000000 0.305515 O\n0.689315 0.383800 0.383800 O\n",
"nsites": 23,
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"elements": [
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"Al",
"Te",
"O"
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"density": 3.253716548304334,
"density_atomic": 0.05416951508841341,
"volume": 424.5930568597537,
"volume_molar": 11.117213713600524,
"formula_full": "Sr4 Al6 Te1 O12",
"formula_reduced": "Sr4Al6TeO12",
"formula_anonymous": "AB4C6D12",
"energy": -168.84645546,
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"updated_at": "2021-11-28T01:35:36.902000Z",
"spacegroup": 217
},
{
"id": "mp-1100173",
"created_at": "2022-09-04T14:42:12.907348Z",
"structure_string": "Cs1 Mg6 Fe1\n1.0\n3.037024 -9.051477 0.000000\n3.037024 9.051477 0.000000\n0.000000 0.000000 4.919872\nCs Mg Fe\n1 6 1\ndirect\n0.285298 0.714702 0.500000 Cs\n0.327259 0.195766 0.500000 Mg\n0.804234 0.672741 0.500000 Mg\n0.196635 0.292175 0.000000 Mg\n0.707825 0.803365 0.000000 Mg\n0.630405 0.369595 0.000000 Mg\n0.098436 0.901564 0.000000 Mg\n0.949912 0.050088 0.500000 Fe\n",
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],
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"density": 2.0539893392820785,
"density_atomic": 0.029575936919752074,
"volume": 270.4901630574299,
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"formula_full": "Cs1 Mg6 Fe1",
"formula_reduced": "CsMg6Fe",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:37.592000Z",
"spacegroup": 38
},
{
"id": "mp-1101170",
"created_at": "2022-09-04T14:42:12.909877Z",
"structure_string": "Y4 Lu4 O12\n1.0\n5.604801 0.000000 0.000000\n0.000000 5.890575 0.000000\n0.000000 0.000000 8.218506\nY Lu O\n4 4 12\ndirect\n0.015082 0.943287 0.750000 Y\n0.484918 0.443287 0.750000 Y\n0.515082 0.556713 0.250000 Y\n0.984918 0.056713 0.250000 Y\n0.000000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.140467 0.428019 0.250000 O\n0.181291 0.185265 0.572560 O\n0.181291 0.185265 0.927440 O\n0.318709 0.685265 0.927440 O\n0.318709 0.685265 0.572560 O\n0.359533 0.928019 0.250000 O\n0.640467 0.071981 0.750000 O\n0.681291 0.314735 0.427440 O\n0.681291 0.314735 0.072560 O\n0.818709 0.814735 0.072560 O\n0.818709 0.814735 0.427440 O\n0.859533 0.571981 0.750000 O\n",
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"elements": [
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"chemical_system": "Lu-O-Y",
"density": 7.6343732190994285,
"density_atomic": 0.07370878149106683,
"volume": 271.33809018975455,
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"formula_full": "Y4 Lu4 O12",
"formula_reduced": "YLuO3",
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"energy": -182.7535134,
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"updated_at": "2021-11-28T01:35:38.648000Z",
"spacegroup": 62
},
{
"id": "mp-729027",
"created_at": "2022-09-04T14:42:12.909907Z",
"structure_string": "Na1 Mn6 Al3 H42 S2 O38\n1.0\n11.387089 -4.800838 0.000000\n11.387089 4.800838 0.000000\n9.363039 0.000000 8.065193\nNa Mn Al H S O\n1 6 3 42 2 38\ndirect\n0.000000 0.000000 0.000000 Na\n0.166110 0.496349 0.833801 Mn\n0.833801 0.166110 0.496349 Mn\n0.496349 0.833801 0.166110 Mn\n0.833890 0.503651 0.166199 Mn\n0.166199 0.833890 0.503651 Mn\n0.503651 0.166199 0.833890 Mn\n0.835960 0.835960 0.835960 Al\n0.164040 0.164040 0.164040 Al\n0.500000 0.500000 0.500000 Al\n0.039975 0.326259 0.310136 H\n0.310136 0.039975 0.326259 H\n0.326259 0.310136 0.039975 H\n0.960025 0.673741 0.689864 H\n0.689864 0.960025 0.673741 H\n0.673741 0.689864 0.960025 H\n0.007804 0.979084 0.699409 H\n0.699409 0.007804 0.979084 H\n0.979084 0.699409 0.007804 H\n0.992196 0.020916 0.300591 H\n0.300591 0.992196 0.020916 H\n0.020916 0.300591 0.992196 H\n0.362677 0.626551 0.689835 H\n0.689835 0.362677 0.626551 H\n0.626551 0.689835 0.362677 H\n0.637323 0.373449 0.310165 H\n0.310165 0.637323 0.373449 H\n0.373449 0.310165 0.637323 H\n0.470088 0.638009 0.784313 H\n0.784313 0.470088 0.638009 H\n0.638009 0.784313 0.470088 H\n0.529912 0.361991 0.215687 H\n0.215687 0.529912 0.361991 H\n0.361991 0.215687 0.529912 H\n0.348721 0.549673 0.939603 H\n0.939603 0.348721 0.549673 H\n0.549673 0.939603 0.348721 H\n0.651279 0.450327 0.060397 H\n0.060397 0.651279 0.450327 H\n0.450327 0.060397 0.651279 H\n0.209324 0.853954 0.777320 H\n0.777320 0.209324 0.853954 H\n0.853954 0.777320 0.209324 H\n0.790676 0.146046 0.222680 H\n0.222680 0.790676 0.146046 H\n0.146046 0.222680 0.790676 H\n0.199334 0.029864 0.631727 H\n0.631727 0.199334 0.029864 H\n0.029864 0.631727 0.199334 H\n0.800666 0.970136 0.368273 H\n0.368273 0.800666 0.970136 H\n0.970136 0.368273 0.800666 H\n0.295326 0.295326 0.295326 S\n0.704674 0.704674 0.704674 S\n0.659353 0.659353 0.659353 O\n0.340647 0.340647 0.340647 O\n0.113953 0.392313 0.335165 O\n0.335165 0.113953 0.392313 O\n0.392313 0.335165 0.113953 O\n0.886047 0.607687 0.664835 O\n0.664835 0.886047 0.607687 O\n0.607687 0.664835 0.886047 O\n0.000723 0.295033 0.292139 O\n0.292139 0.000723 0.295033 O\n0.295033 0.292139 0.000723 O\n0.999277 0.704967 0.707861 O\n0.707861 0.999277 0.704967 O\n0.704967 0.707861 0.999277 O\n0.965162 0.964655 0.667800 O\n0.667800 0.965162 0.964655 O\n0.964655 0.667800 0.965162 O\n0.034838 0.035345 0.332200 O\n0.332200 0.034838 0.035345 O\n0.035345 0.332200 0.034838 O\n0.334080 0.621447 0.636709 O\n0.636709 0.334080 0.621447 O\n0.621447 0.636709 0.334080 O\n0.665920 0.378553 0.363291 O\n0.363291 0.665920 0.378553 O\n0.378553 0.363291 0.665920 O\n0.363987 0.640914 0.828281 O\n0.828281 0.363987 0.640914 O\n0.640914 0.828281 0.363987 O\n0.636013 0.359086 0.171719 O\n0.171719 0.636013 0.359086 O\n0.359086 0.171719 0.636013 O\n0.131142 0.972538 0.744131 O\n0.744131 0.131142 0.972538 O\n0.972538 0.744131 0.131142 O\n0.868858 0.027462 0.255869 O\n0.255869 0.868858 0.027462 O\n0.027462 0.255869 0.868858 O\n",
"nsites": 92,
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"elements": [
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"H",
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],
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"density": 2.161810991510924,
"density_atomic": 0.10433098335648004,
"volume": 881.8089990166458,
"volume_molar": 5.7721499081662415,
"formula_full": "Na1 Mn6 Al3 H42 S2 O38",
"formula_reduced": "NaMn6Al3H42(SO19)2",
"formula_anonymous": "AB2C3D6E38F42",
"energy": -557.85975133,
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"updated_at": "2021-11-28T01:35:39.341000Z",
"spacegroup": 148
},
{
"id": "mp-1222700",
"created_at": "2022-09-04T14:42:12.965473Z",
"structure_string": "Li3 Ta12 O31\n1.0\n3.900177 0.000000 0.000000\n0.000000 9.057414 0.000000\n0.000000 0.128500 17.082586\nLi Ta O\n3 12 31\ndirect\n0.500000 0.956851 0.382125 Li\n0.500000 0.042389 0.622524 Li\n0.500000 0.952301 0.114835 Li\n0.000000 0.596361 0.367784 Ta\n0.000000 0.394714 0.631974 Ta\n0.000000 0.601345 0.130360 Ta\n0.000000 0.406965 0.866789 Ta\n0.000000 0.942993 0.250127 Ta\n0.000000 0.054967 0.754885 Ta\n0.000000 0.191072 0.442818 Ta\n0.000000 0.804027 0.558201 Ta\n0.000000 0.195318 0.059108 Ta\n0.000000 0.819275 0.943844 Ta\n0.000000 0.308881 0.250041 Ta\n0.000000 0.694749 0.748247 Ta\n0.000000 0.537069 0.249942 O\n0.000000 0.459520 0.752260 O\n0.000000 0.664673 0.476785 O\n0.000000 0.333686 0.522735 O\n0.000000 0.669882 0.023147 O\n0.000000 0.339587 0.972924 O\n0.000000 0.115190 0.325739 O\n0.000000 0.881683 0.674919 O\n0.000000 0.117560 0.172918 O\n0.000000 0.878804 0.825083 O\n0.500000 0.161951 0.435369 O\n0.500000 0.838255 0.564040 O\n0.500000 0.170960 0.061579 O\n0.500000 0.827885 0.937049 O\n0.000000 0.373184 0.367700 O\n0.000000 0.624255 0.632617 O\n0.000000 0.376015 0.130609 O\n0.000000 0.619688 0.870023 O\n0.000000 0.999194 0.499498 O\n0.000000 0.995668 0.009738 O\n0.000000 0.809870 0.337971 O\n0.000000 0.187530 0.662032 O\n0.000000 0.811409 0.162156 O\n0.000000 0.205650 0.832942 O\n0.500000 0.296049 0.248893 O\n0.500000 0.693056 0.751904 O\n0.500000 0.946261 0.249073 O\n0.500000 0.055468 0.743429 O\n0.500000 0.594696 0.370163 O\n0.500000 0.406258 0.632547 O\n0.500000 0.595836 0.130554 O\n",
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{
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"created_at": "2022-09-04T14:42:13.065750Z",
"structure_string": "Mg14 Ti1 Sb1\n1.0\n6.341897 0.000000 0.000000\n-3.170949 5.492244 0.000000\n0.000000 -0.000000 10.301426\nMg Ti Sb\n14 1 1\ndirect\n0.168732 0.834366 0.125000 Mg\n0.164813 0.832406 0.625000 Mg\n0.665634 0.331268 0.125000 Mg\n0.667594 0.335187 0.625000 Mg\n0.665634 0.834366 0.125000 Mg\n0.667594 0.832406 0.625000 Mg\n0.331493 0.168507 0.371381 Mg\n0.331493 0.168507 0.878619 Mg\n0.331493 0.662987 0.371381 Mg\n0.331493 0.662987 0.878619 Mg\n0.837013 0.168507 0.371381 Mg\n0.837013 0.168507 0.878619 Mg\n0.833333 0.666667 0.373366 Mg\n0.833333 0.666667 0.876634 Mg\n0.166667 0.333333 0.125000 Ti\n0.166667 0.333333 0.625000 Sb\n",
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{
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{
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{
"id": "mp-28915",
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"structure_string": "Mn6 Se6 O20\n1.0\n3.401062 8.058650 0.000000\n-3.401062 8.058650 0.000000\n0.000000 4.866256 8.667822\nMn Se O\n6 6 20\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.617154 0.617154 0.915241 Mn\n0.382846 0.382846 0.084759 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.531299 0.531299 0.667316 Se\n0.468701 0.468701 0.332684 Se\n0.860497 0.860497 0.673043 Se\n0.139503 0.139503 0.326957 Se\n0.886274 0.886274 0.170629 Se\n0.113726 0.113726 0.829371 Se\n0.307424 0.307424 0.984942 O\n0.692576 0.692576 0.015058 O\n0.216196 0.216196 0.651809 O\n0.783804 0.783804 0.348191 O\n0.750817 0.750817 0.670491 O\n0.249183 0.249183 0.329509 O\n0.483026 0.483026 0.140294 O\n0.516974 0.516974 0.859706 O\n0.058403 0.667072 0.080949 O\n0.332928 0.941597 0.919051 O\n0.941597 0.332928 0.919051 O\n0.667072 0.058403 0.080949 O\n0.402415 0.803612 0.591922 O\n0.196388 0.597585 0.408078 O\n0.597585 0.196388 0.408078 O\n0.803612 0.402415 0.591922 O\n0.050779 0.648878 0.785760 O\n0.949221 0.351122 0.214240 O\n0.351122 0.949221 0.214240 O\n0.648878 0.050779 0.785760 O\n",
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"formula_full": "Mn6 Se6 O20",
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{
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{
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"created_at": "2022-09-04T14:42:12.926468Z",
"structure_string": "Mg8 Si12\n1.0\n3.732609 0.000000 0.000000\n-1.711540 -4.795698 0.000000\n-1.747049 0.489586 -19.867522\nMg Si\n8 12\ndirect\n0.360797 0.419478 0.312317 Mg\n0.639203 0.580522 0.687683 Mg\n0.830434 0.208436 0.442289 Mg\n0.169566 0.791564 0.557711 Mg\n0.997147 0.225704 0.783572 Mg\n0.002853 0.774296 0.216428 Mg\n0.996324 0.068613 0.926569 Mg\n0.003676 0.931387 0.073431 Mg\n0.541909 0.638955 0.449743 Si\n0.458091 0.361045 0.550257 Si\n0.089207 0.810942 0.375429 Si\n0.910793 0.189058 0.624571 Si\n0.293155 0.792804 0.815228 Si\n0.706845 0.207196 0.184772 Si\n0.291874 0.625764 0.967823 Si\n0.708126 0.374236 0.032177 Si\n0.698422 0.531118 0.874100 Si\n0.301578 0.468882 0.125900 Si\n0.653182 0.009610 0.300227 Si\n0.346818 0.990390 0.699773 Si\n",
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}