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{
"id": "mp-1373532",
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"structure_string": "Ca4 Sn4 F20\n1.0\n10.791279 0.000000 0.000000\n0.000000 5.865833 0.000000\n0.000000 2.835644 7.724264\nCa Sn F\n4 4 20\ndirect\n0.016689 0.526230 0.747060 Ca\n0.516689 0.473770 0.752940 Ca\n0.983311 0.473770 0.252940 Ca\n0.483311 0.526230 0.247060 Ca\n0.753709 0.102918 0.600685 Sn\n0.253709 0.897082 0.899315 Sn\n0.246291 0.897082 0.399315 Sn\n0.746291 0.102918 0.100685 Sn\n0.890174 0.400656 0.555001 F\n0.390174 0.599344 0.944999 F\n0.109826 0.599344 0.444999 F\n0.609826 0.400656 0.055001 F\n0.604175 0.369511 0.499981 F\n0.104175 0.630489 0.000019 F\n0.395825 0.630489 0.500019 F\n0.895825 0.369511 0.999981 F\n0.404619 0.136540 0.806264 F\n0.904619 0.863460 0.693736 F\n0.595381 0.863460 0.193736 F\n0.095381 0.136540 0.306264 F\n0.130003 0.190866 0.855334 F\n0.630003 0.809134 0.644666 F\n0.869997 0.809134 0.144666 F\n0.369997 0.190866 0.355334 F\n0.697378 0.160877 0.835340 F\n0.197378 0.839123 0.664660 F\n0.302622 0.839123 0.164660 F\n0.802622 0.160877 0.335340 F\n",
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"formula_full": "Ca4 Sn4 F20",
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},
{
"id": "mp-685055",
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"structure_string": "Cr1 Te2\n1.0\n1.923392 -3.331412 0.000000\n1.923392 3.331412 0.000000\n0.000000 0.000000 6.167712\nCr Te\n1 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.248261 Te\n0.333333 0.666667 0.751739 Te\n",
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"updated_at": "2021-11-28T01:37:25.316000Z",
"spacegroup": 164
},
{
"id": "mp-1225219",
"created_at": "2022-09-04T14:46:14.471229Z",
"structure_string": "Eu1 Al8 Si1 Au4\n1.0\n4.294821 0.000000 0.000000\n0.000000 4.294821 0.000000\n0.000000 0.000000 14.472911\nEu Al Si Au\n1 8 1 4\ndirect\n0.000000 0.000000 0.005788 Eu\n0.500000 0.000000 0.812830 Al\n0.000000 0.500000 0.812830 Al\n0.500000 0.000000 0.189743 Al\n0.000000 0.500000 0.189743 Al\n0.500000 0.000000 0.603221 Al\n0.000000 0.500000 0.603221 Al\n0.500000 0.000000 0.396172 Al\n0.000000 0.500000 0.396172 Al\n0.500000 0.500000 0.082791 Si\n0.500000 0.500000 0.499291 Au\n0.000000 0.000000 0.705757 Au\n0.000000 0.000000 0.290212 Au\n0.500000 0.500000 0.912230 Au\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.363252558620808,
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"volume": 266.9598978108188,
"volume_molar": 11.483357727799763,
"formula_full": "Eu1 Al8 Si1 Au4",
"formula_reduced": "EuAl8SiAu4",
"formula_anonymous": "ABC4D8",
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"updated_at": "2021-11-28T01:37:27.747000Z",
"spacegroup": 99
},
{
"id": "mp-1185610",
"created_at": "2022-09-04T14:46:14.817984Z",
"structure_string": "La2 Pu6\n1.0\n6.866828 0.021518 0.000000\n-3.416258 6.027499 0.000000\n0.000000 0.000000 5.366244\nLa Pu\n2 6\ndirect\n0.328025 0.655802 0.750001 La\n0.668812 0.326761 0.250000 La\n0.170201 0.340111 0.250000 Pu\n0.680437 0.846823 0.250000 Pu\n0.159996 0.873052 0.250000 Pu\n0.834172 0.651825 0.750001 Pu\n0.312814 0.155492 0.750001 Pu\n0.845541 0.150133 0.750001 Pu\n",
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"elements": [
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"volume": 222.50223820077673,
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"formula_full": "La2 Pu6",
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"updated_at": "2021-11-28T01:37:28.278000Z",
"spacegroup": 6
},
{
"id": "mp-1223103",
"created_at": "2022-09-04T14:46:14.512147Z",
"structure_string": "La5 S8\n1.0\n0.000000 6.065682 6.065682\n6.065682 0.000000 6.065682\n6.065682 6.065682 0.000000\nLa S\n5 8\ndirect\n0.366616 0.877795 0.877795 La\n0.877795 0.366616 0.877795 La\n0.877795 0.877795 0.366616 La\n0.877795 0.877795 0.877795 La\n0.500000 0.500000 0.500000 La\n0.100404 0.633199 0.633199 S\n0.633199 0.100404 0.633199 S\n0.633199 0.633199 0.100404 S\n0.633199 0.633199 0.633199 S\n0.669764 0.110079 0.110079 S\n0.110079 0.669764 0.110079 S\n0.110079 0.110079 0.669764 S\n0.110079 0.110079 0.110079 S\n",
"nsites": 13,
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"elements": [
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"chemical_system": "La-S",
"density": 3.538199582879737,
"density_atomic": 0.029125570574556607,
"volume": 446.34318722519674,
"volume_molar": 20.676473082593606,
"formula_full": "La5 S8",
"formula_reduced": "La5S8",
"formula_anonymous": "A5B8",
"energy": -86.15026653,
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"updated_at": "2021-11-28T01:37:30.651000Z",
"spacegroup": 216
},
{
"id": "mp-760121",
"created_at": "2022-09-04T14:46:13.719210Z",
"structure_string": "Bi12 Rh12 O41\n1.0\n-3.656966 5.180996 10.977630\n3.656966 -5.180996 10.977630\n3.656966 5.180996 -10.977630\nBi Rh O\n12 12 41\ndirect\n0.429297 0.421788 0.007509 Bi\n0.416992 0.415595 0.502822 Bi\n0.416992 0.914170 0.001397 Bi\n0.911866 0.916857 0.995009 Bi\n0.751441 0.748205 0.003236 Bi\n0.585722 0.578212 0.007509 Bi\n0.740384 0.257221 0.997605 Bi\n0.087227 0.085830 0.502822 Bi\n0.740384 0.742779 0.483163 Bi\n0.087227 0.584405 0.001397 Bi\n0.078152 0.083143 0.995009 Bi\n0.255031 0.251795 0.003236 Bi\n0.415214 0.916074 0.499140 Rh\n0.583589 0.081559 0.999116 Rh\n0.583589 0.584473 0.502030 Rh\n0.583065 0.083926 0.499140 Rh\n0.750164 0.249619 0.500545 Rh\n0.918180 0.417002 0.501178 Rh\n0.917556 0.918441 0.502030 Rh\n0.917556 0.415527 0.999116 Rh\n0.084177 0.582998 0.501178 Rh\n0.250926 0.750381 0.500545 Rh\n0.248090 0.250257 0.498347 Rh\n0.248090 0.749743 0.997833 Rh\n0.307162 0.719188 0.164472 O\n0.307162 0.142690 0.587975 O\n0.249322 0.833506 0.415816 O\n0.389716 0.972308 0.833741 O\n0.289364 0.165568 0.123796 O\n0.526486 0.109090 0.831576 O\n0.389716 0.555975 0.417408 O\n0.526486 0.694910 0.417397 O\n0.500554 0.334303 0.166252 O\n0.331302 0.500000 0.831302 O\n0.666937 0.833154 0.833783 O\n0.546660 0.657961 0.888699 O\n0.777774 0.613801 0.582737 O\n0.445285 0.857310 0.164472 O\n0.639228 0.472028 0.583765 O\n0.445285 0.280812 0.587975 O\n0.777774 0.195037 0.163972 O\n0.639228 0.055463 0.167200 O\n0.582310 0.166494 0.415816 O\n0.916552 0.333010 0.583541 O\n0.584789 0.000000 0.584789 O\n0.055206 0.638718 0.833285 O\n0.861433 0.027692 0.417408 O\n0.861433 0.444025 0.833741 O\n0.055206 0.221922 0.416488 O\n0.722487 0.305090 0.831576 O\n0.722487 0.890910 0.417397 O\n0.958228 0.834432 0.123796 O\n0.831949 0.665697 0.166252 O\n0.000629 0.166846 0.833783 O\n0.849541 0.000000 0.849541 O\n0.230738 0.342039 0.888699 O\n0.968935 0.804963 0.582737 O\n0.111737 0.527972 0.167200 O\n0.968935 0.386199 0.163972 O\n0.111737 0.944537 0.583765 O\n0.919373 0.500000 0.419373 O\n0.250531 0.666990 0.583541 O\n0.194567 0.361282 0.416488 O\n0.194567 0.778078 0.833285 O\n0.165243 0.000000 0.165243 O\n",
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],
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"density": 8.779330931036133,
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"volume": 831.9606005359853,
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"formula_full": "Bi12 Rh12 O41",
"formula_reduced": "Bi12Rh12O41",
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"energy": -432.1602212300001,
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"updated_at": "2021-11-28T01:37:25.399000Z",
"spacegroup": 44
},
{
"id": "mp-1077157",
"created_at": "2022-09-04T14:46:13.720967Z",
"structure_string": "Ir2 C4\n1.0\n-2.281422 2.281422 2.626063\n2.281422 -2.281422 2.626063\n2.281422 2.281422 -2.626063\nIr C\n2 4\ndirect\n0.750000 0.750000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n0.112803 0.612803 0.725607 C\n0.887197 0.387197 0.274393 C\n0.612803 0.887197 0.500000 C\n0.387197 0.112803 0.500000 C\n",
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"density": 13.13516491934383,
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"volume": 54.673437768608544,
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"formula_full": "Ir2 C4",
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"energy": -46.09223331,
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{
"id": "mp-772178",
"created_at": "2022-09-04T14:46:14.362520Z",
"structure_string": "Li8 Fe4 Sn4 P8 O32\n1.0\n0.001194 6.275443 -0.000557\n0.042428 -0.001104 9.718312\n11.277123 0.002914 -4.801467\nLi Fe Sn P O\n8 4 4 8 32\ndirect\n0.000120 0.999827 0.000039 Li\n0.000141 0.499865 0.999823 Li\n0.499748 0.999842 0.999967 Li\n0.500378 0.500087 0.999742 Li\n0.999840 0.500016 0.500050 Li\n0.999951 0.000024 0.500135 Li\n0.500007 0.500068 0.500157 Li\n0.500049 0.999871 0.499961 Li\n0.250066 0.121890 0.295059 Fe\n0.749763 0.878641 0.705275 Fe\n0.250138 0.620403 0.294499 Fe\n0.750060 0.379417 0.705407 Fe\n0.750175 0.353145 0.220308 Sn\n0.750359 0.853779 0.220585 Sn\n0.249671 0.647181 0.779590 Sn\n0.249885 0.146183 0.779225 Sn\n0.250057 0.234044 0.112059 P\n0.250392 0.734149 0.112132 P\n0.749662 0.765883 0.887984 P\n0.749986 0.265860 0.887736 P\n0.749960 0.672013 0.423277 P\n0.750053 0.172173 0.423470 P\n0.249898 0.327944 0.576732 P\n0.249947 0.827807 0.576563 P\n0.750234 0.378605 0.019052 O\n0.750092 0.878651 0.019193 O\n0.249836 0.621157 0.980813 O\n0.249754 0.121219 0.980839 O\n0.250360 0.398777 0.128784 O\n0.250115 0.898826 0.128655 O\n0.749837 0.601167 0.871219 O\n0.749559 0.101170 0.871049 O\n0.749905 0.328597 0.418928 O\n0.749972 0.828466 0.418908 O\n0.249885 0.671458 0.581254 O\n0.250004 0.171543 0.581194 O\n0.250015 0.327662 0.449762 O\n0.249962 0.827683 0.449770 O\n0.749920 0.672088 0.550213 O\n0.749868 0.172285 0.550297 O\n0.052499 0.190061 0.171578 O\n0.053356 0.690291 0.172060 O\n0.447465 0.189664 0.171383 O\n0.448105 0.690213 0.171456 O\n0.551897 0.810166 0.828854 O\n0.552853 0.310195 0.828333 O\n0.946941 0.810063 0.828381 O\n0.947450 0.309754 0.828225 O\n0.549135 0.577247 0.358820 O\n0.549534 0.077100 0.358879 O\n0.950802 0.577197 0.358792 O\n0.951065 0.077440 0.359121 O\n0.048898 0.422637 0.641010 O\n0.049212 0.922847 0.641130 O\n0.450464 0.422891 0.641198 O\n0.450701 0.922769 0.641074 O\n",
"nsites": 56,
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"formula_full": "Li8 Fe4 Sn4 P8 O32",
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"spacegroup": 11
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{
"id": "mp-1226596",
"created_at": "2022-09-04T14:46:14.366484Z",
"structure_string": "Ce1 Nd3 Si8\n1.0\n0.000000 -4.125684 0.000000\n-4.146666 0.000000 0.000000\n0.000000 0.000000 -14.327103\nCe Nd Si\n1 3 8\ndirect\n0.250000 0.000000 0.375719 Ce\n0.750000 0.500000 0.876375 Nd\n0.250000 0.500000 0.123950 Nd\n0.750000 0.000000 0.623567 Nd\n0.750000 0.500000 0.291848 Si\n0.250000 0.000000 0.791028 Si\n0.750000 0.000000 0.210255 Si\n0.250000 0.500000 0.707801 Si\n0.750000 0.500000 0.456476 Si\n0.250000 0.000000 0.958141 Si\n0.750000 0.000000 0.043756 Si\n0.250000 0.500000 0.541084 Si\n",
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{
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"structure_string": "Na40 Cr8 O32\n1.0\n10.472673 0.000000 0.000000\n0.000000 10.582840 0.000000\n0.000000 0.000000 10.675433\nNa Cr O\n40 8 32\ndirect\n0.106740 0.112192 0.834865 Na\n0.106740 0.612192 0.665135 Na\n0.112365 0.398484 0.143574 Na\n0.112365 0.898484 0.356426 Na\n0.119060 0.165760 0.396955 Na\n0.119060 0.665760 0.103045 Na\n0.123154 0.350952 0.592576 Na\n0.123154 0.850952 0.907424 Na\n0.156651 0.381817 0.865784 Na\n0.156651 0.881817 0.634216 Na\n0.343349 0.881817 0.134216 Na\n0.343349 0.381817 0.365784 Na\n0.376846 0.350952 0.092576 Na\n0.376846 0.850952 0.407424 Na\n0.380940 0.665760 0.603045 Na\n0.380940 0.165760 0.896955 Na\n0.387635 0.398484 0.643574 Na\n0.387635 0.898484 0.856426 Na\n0.393260 0.612192 0.165135 Na\n0.393260 0.112192 0.334865 Na\n0.606740 0.887808 0.665135 Na\n0.606740 0.387808 0.834865 Na\n0.612365 0.101516 0.143574 Na\n0.612365 0.601516 0.356426 Na\n0.619060 0.334240 0.396955 Na\n0.619060 0.834240 0.103045 Na\n0.623154 0.149048 0.592576 Na\n0.623154 0.649048 0.907424 Na\n0.656651 0.618183 0.634216 Na\n0.656651 0.118183 0.865784 Na\n0.843349 0.618183 0.134216 Na\n0.843349 0.118183 0.365784 Na\n0.876846 0.149048 0.092576 Na\n0.876846 0.649048 0.407424 Na\n0.880940 0.834240 0.603045 Na\n0.880940 0.334240 0.896955 Na\n0.887635 0.101516 0.643574 Na\n0.887635 0.601516 0.856426 Na\n0.893260 0.887808 0.165135 Na\n0.893260 0.387808 0.334865 Na\n0.147295 0.124500 0.115057 Cr\n0.147295 0.624500 0.384943 Cr\n0.352705 0.624500 0.884943 Cr\n0.352705 0.124500 0.615057 Cr\n0.647295 0.375500 0.115057 Cr\n0.647295 0.875500 0.384943 Cr\n0.852705 0.375500 0.615057 Cr\n0.852705 0.875500 0.884943 Cr\n0.022702 0.055233 0.234980 O\n0.022702 0.555233 0.265020 O\n0.055380 0.237960 0.002177 O\n0.055380 0.737960 0.497823 O\n0.239484 0.020749 0.995174 O\n0.239484 0.520749 0.504826 O\n0.240280 0.235885 0.227029 O\n0.240280 0.735885 0.272971 O\n0.259720 0.235885 0.727029 O\n0.259720 0.735885 0.772971 O\n0.260516 0.520749 0.004826 O\n0.260516 0.020749 0.495174 O\n0.444620 0.237960 0.502177 O\n0.444620 0.737960 0.997823 O\n0.477298 0.555233 0.765020 O\n0.477298 0.055233 0.734980 O\n0.522702 0.944767 0.265020 O\n0.522702 0.444767 0.234980 O\n0.555380 0.262040 0.002177 O\n0.555380 0.762040 0.497823 O\n0.739484 0.979251 0.504826 O\n0.739484 0.479251 0.995174 O\n0.740280 0.264115 0.227029 O\n0.740280 0.764115 0.272971 O\n0.759720 0.264115 0.727029 O\n0.759720 0.764115 0.772971 O\n0.760516 0.979251 0.004826 O\n0.760516 0.479251 0.495174 O\n0.944620 0.762040 0.997823 O\n0.944620 0.262040 0.502177 O\n0.977298 0.944767 0.765020 O\n0.977298 0.444767 0.734980 O\n",
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"elements": [
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],
"chemical_system": "Cr-Na-O",
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"density_atomic": 0.06761525875015328,
"volume": 1183.1648873164836,
"volume_molar": 8.906481867136755,
"formula_full": "Na40 Cr8 O32",
"formula_reduced": "Na5CrO4",
"formula_anonymous": "AB4C5",
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"updated_at": "2021-11-28T01:37:23.415000Z",
"spacegroup": 61
},
{
"id": "mp-1187500",
"created_at": "2022-09-04T14:46:14.369551Z",
"structure_string": "Tl3 Cl1\n1.0\n5.013680 0.000000 0.000000\n0.000000 5.013680 0.000000\n0.000000 0.000000 5.013680\nTl Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Cl\n",
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"volume": 126.02880969610803,
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"spacegroup": 221
},
{
"id": "mp-1232286",
"created_at": "2022-09-04T14:46:15.215359Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n4.033993 0.000000 0.000000\n0.000000 13.197143 0.000000\n0.000000 0.000000 14.252889\nTb Mg Se\n8 4 16\ndirect\n0.250000 0.116811 0.072612 Tb\n0.750000 0.883189 0.927388 Tb\n0.750000 0.383189 0.572612 Tb\n0.250000 0.616811 0.427388 Tb\n0.250000 0.140383 0.702679 Tb\n0.750000 0.859617 0.297321 Tb\n0.750000 0.359617 0.202679 Tb\n0.250000 0.640383 0.797321 Tb\n0.750000 0.109376 0.456298 Mg\n0.250000 0.890624 0.543702 Mg\n0.250000 0.390624 0.956298 Mg\n0.750000 0.609376 0.043702 Mg\n0.750000 0.006365 0.616898 Se\n0.250000 0.993635 0.383102 Se\n0.250000 0.493635 0.116898 Se\n0.750000 0.506365 0.883102 Se\n0.250000 0.028462 0.881792 Se\n0.750000 0.971538 0.118208 Se\n0.750000 0.471538 0.381792 Se\n0.250000 0.528462 0.618208 Se\n0.250000 0.222872 0.246064 Se\n0.750000 0.777128 0.753936 Se\n0.750000 0.277128 0.746064 Se\n0.250000 0.722872 0.253936 Se\n0.750000 0.262520 0.013833 Se\n0.250000 0.737480 0.986167 Se\n0.250000 0.237480 0.513833 Se\n0.750000 0.762520 0.486167 Se\n",
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]
}