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{
"id": "mp-18744",
"created_at": "2022-09-04T14:44:45.774685Z",
"structure_string": "Sr4 Er2 Mo2 O12\n1.0\n5.882724 0.000000 0.000000\n0.000000 5.806980 0.000000\n0.000000 5.738509 8.331473\nSr Er Mo O\n4 2 2 12\ndirect\n0.036750 0.243781 0.751933 Sr\n0.536750 0.756219 0.748067 Sr\n0.463250 0.243781 0.251933 Sr\n0.963250 0.756219 0.248067 Sr\n0.000000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.022253 0.313082 0.261197 O\n0.522253 0.686918 0.238803 O\n0.977747 0.686918 0.738803 O\n0.477747 0.313082 0.761197 O\n0.218108 0.155696 0.040982 O\n0.718108 0.844304 0.459018 O\n0.781892 0.844304 0.959018 O\n0.281892 0.155696 0.540982 O\n0.308277 0.763601 0.964644 O\n0.808277 0.236399 0.535356 O\n0.691723 0.236399 0.035356 O\n0.191723 0.763601 0.464644 O\n",
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"spacegroup": 14
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{
"id": "mp-772318",
"created_at": "2022-09-04T14:44:45.897977Z",
"structure_string": "Li4 Cr4 O14\n1.0\n-6.562654 0.000000 0.000000\n0.800599 6.716534 0.000000\n-0.026082 -2.695014 -6.578348\nLi Cr O\n4 4 14\ndirect\n0.373172 0.703018 0.646016 Li\n0.186288 0.891304 0.262990 Li\n0.813712 0.108696 0.737010 Li\n0.626828 0.296982 0.353984 Li\n0.891871 0.659588 0.814588 Cr\n0.340303 0.236399 0.746641 Cr\n0.659697 0.763601 0.253359 Cr\n0.108129 0.340412 0.185412 Cr\n0.132395 0.764018 0.830178 O\n0.743359 0.810225 0.759046 O\n0.165361 0.342596 0.939120 O\n0.777244 0.977810 0.433591 O\n0.422189 0.415887 0.651857 O\n0.536064 0.167085 0.837517 O\n0.856604 0.413936 0.645842 O\n0.143396 0.586064 0.354158 O\n0.463936 0.832915 0.162483 O\n0.577811 0.584113 0.348143 O\n0.222756 0.022190 0.566409 O\n0.834639 0.657404 0.060880 O\n0.256641 0.189775 0.240954 O\n0.867605 0.235982 0.169822 O\n",
"nsites": 22,
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"elements": [
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"density": 2.632811821967124,
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"volume": 289.9623224527654,
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"formula_full": "Li4 Cr4 O14",
"formula_reduced": "Li2Cr2O7",
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"energy": -156.16728268,
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"spacegroup": 2
},
{
"id": "mp-1173199",
"created_at": "2022-09-04T14:44:46.401322Z",
"structure_string": "Sr6 Nd4 Mn3 Rh2 O20\n1.0\n3.758956 0.329526 -1.168452\n3.917522 20.159000 15.402001\n0.219921 -0.402025 6.779805\nSr Nd Mn Rh O\n6 4 3 2 20\ndirect\n0.630922 0.317562 0.133440 Sr\n0.665244 0.466562 0.131570 Sr\n0.437499 0.775172 0.693753 Sr\n0.561679 0.931060 0.974097 Sr\n0.394307 0.152987 0.677833 Sr\n0.329059 0.304979 0.645607 Sr\n0.747629 0.069029 0.375565 Nd\n0.297798 0.570763 0.449673 Nd\n0.838910 0.701431 0.512881 Nd\n0.840644 0.911023 0.521493 Nd\n0.127804 0.014082 0.115037 Mn\n0.047238 0.188196 0.014506 Mn\n0.987556 0.449759 0.778051 Mn\n0.125922 0.787086 0.076915 Rh\n0.539513 0.614857 0.923847 Rh\n0.047365 0.102611 0.983388 O\n0.054360 0.255377 0.047774 O\n0.985755 0.522819 0.794565 O\n0.052466 0.634995 0.965297 O\n0.233167 0.122264 0.374144 O\n0.136408 0.375809 0.165621 O\n0.734587 0.378471 0.555556 O\n0.345065 0.654125 0.512673 O\n0.312120 0.985673 0.484916 O\n0.640548 0.013348 0.139855 O\n0.546471 0.179684 0.007425 O\n0.474369 0.457115 0.754179 O\n0.732300 0.553427 0.304183 O\n0.049363 0.878704 0.924915 O\n0.977815 0.018886 0.813707 O\n0.853035 0.238951 0.624689 O\n0.045557 0.396185 0.656607 O\n0.626105 0.769433 0.065520 O\n0.833703 0.795485 0.477561 O\n0.247717 0.912086 0.323156 O\n",
"nsites": 35,
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"elements": [
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"chemical_system": "Mn-Nd-O-Rh-Sr",
"density": 5.551419880783184,
"density_atomic": 0.06524838999235999,
"volume": 536.4117030948686,
"volume_molar": 9.229562232424646,
"formula_full": "Sr6 Nd4 Mn3 Rh2 O20",
"formula_reduced": "Sr6Nd4Mn3(RhO10)2",
"formula_anonymous": "A2B3C4D6E20",
"energy": -248.98199906,
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"updated_at": "2021-11-28T01:36:45.032000Z",
"spacegroup": 1
},
{
"id": "mp-1174168",
"created_at": "2022-09-04T14:44:46.836057Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.446311 4.925026 0.000000\n-1.446311 4.925026 0.000000\n0.000000 2.747320 12.653346\nLi Mn Co O\n6 2 2 10\ndirect\n0.302662 0.302662 0.888102 Li\n0.909009 0.909009 0.712106 Li\n0.497619 0.497619 0.510450 Li\n0.103163 0.103163 0.295819 Li\n0.692878 0.692878 0.093428 Li\n0.597149 0.597149 0.801213 Li\n0.995675 0.995675 0.992486 Mn\n0.798938 0.798938 0.401286 Mn\n0.203769 0.203769 0.619338 Co\n0.399183 0.399183 0.197242 Co\n0.360858 0.360858 0.047973 O\n0.949005 0.949005 0.863575 O\n0.566910 0.566910 0.644049 O\n0.168554 0.168554 0.442227 O\n0.757494 0.757494 0.257116 O\n0.257729 0.257729 0.741602 O\n0.839784 0.839784 0.538633 O\n0.433419 0.433419 0.353362 O\n0.039652 0.039652 0.143939 O\n0.626549 0.626549 0.956055 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9553764297974103,
"density_atomic": 0.11094925730205801,
"volume": 180.26258567509146,
"volume_molar": 5.427833323484802,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.71174986,
"energy_per_atom": -6.585587493,
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"spacegroup": 8
},
{
"id": "mp-1177369",
"created_at": "2022-09-04T14:44:45.327182Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.173287 0.000000 0.000000\n2.544835 4.571988 0.000000\n2.119471 1.798683 10.722830\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.398729 0.532129 0.836307 Li\n0.100818 0.967580 0.664633 Li\n0.901071 0.032620 0.334612 Li\n0.602582 0.464656 0.163964 Li\n0.720755 0.865656 0.883135 Mn\n0.777288 0.635932 0.618013 Mn\n0.222903 0.362215 0.382482 Mn\n0.278782 0.141196 0.117958 Fe\n0.061076 0.204037 0.869998 B\n0.438352 0.296359 0.631488 B\n0.561505 0.704130 0.367746 B\n0.937511 0.796669 0.130658 B\n0.803538 0.464373 0.837297 O\n0.287423 0.220322 0.915465 O\n0.101132 0.934008 0.852207 O\n0.696437 0.036460 0.663447 O\n0.398072 0.566636 0.648568 O\n0.211743 0.279398 0.586421 O\n0.788988 0.719784 0.412806 O\n0.600452 0.433717 0.350899 O\n0.303520 0.963934 0.336239 O\n0.909122 0.061279 0.147452 O\n0.702490 0.786457 0.089048 O\n0.195711 0.530455 0.159158 O\n",
"nsites": 24,
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],
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"density": 3.166708847905589,
"density_atomic": 0.09463028903371225,
"volume": 253.61858496965965,
"volume_molar": 6.363861741830462,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76646259,
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"updated_at": "2021-11-28T01:36:41.758000Z",
"spacegroup": 1
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{
"id": "mp-1215382",
"created_at": "2022-09-04T14:44:45.504793Z",
"structure_string": "Zr4 Al11 Si1\n1.0\n3.984492 0.000000 0.000000\n0.000000 4.019159 0.000000\n0.000000 0.000000 17.232260\nZr Al Si\n4 11 1\ndirect\n0.500000 0.500000 0.380073 Zr\n0.000000 0.000000 0.885082 Zr\n0.000000 0.000000 0.114918 Zr\n0.500000 0.500000 0.619927 Zr\n0.500000 0.500000 0.126264 Al\n0.000000 0.000000 0.624884 Al\n0.000000 0.000000 0.375116 Al\n0.500000 0.500000 0.873736 Al\n0.000000 0.500000 0.249735 Al\n0.500000 0.000000 0.750014 Al\n0.500000 0.000000 0.249986 Al\n0.000000 0.500000 0.750265 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Si\n",
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"formula_full": "Zr4 Al11 Si1",
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{
"id": "mp-1245712",
"created_at": "2022-09-04T14:44:45.672257Z",
"structure_string": "Ca22 Te4 N20\n1.0\n15.083628 0.000000 0.000000\n0.000000 15.083628 0.000000\n0.000000 0.000000 3.784881\nCa Te N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.977782 0.793483 0.500000 Ca\n0.022218 0.206517 0.500000 Ca\n0.522218 0.293483 0.000000 Ca\n0.477782 0.706517 0.000000 Ca\n0.793483 0.977782 0.500000 Ca\n0.206517 0.022218 0.500000 Ca\n0.293483 0.522218 0.000000 Ca\n0.706517 0.477782 0.000000 Ca\n0.690187 0.690187 0.500000 Ca\n0.309813 0.309813 0.500000 Ca\n0.809813 0.190187 0.000000 Ca\n0.190187 0.809813 0.000000 Ca\n0.388232 0.899319 0.500000 Ca\n0.611768 0.100681 0.500000 Ca\n0.111768 0.399319 0.000000 Ca\n0.888232 0.600681 0.000000 Ca\n0.899319 0.388232 0.500000 Ca\n0.100681 0.611768 0.500000 Ca\n0.399319 0.111768 0.000000 Ca\n0.600681 0.888232 0.000000 Ca\n0.298194 0.701806 0.500000 Te\n0.701806 0.298194 0.500000 Te\n0.201806 0.201806 0.000000 Te\n0.798194 0.798194 0.000000 Te\n0.071158 0.928842 0.500000 N\n0.928842 0.071158 0.500000 N\n0.428842 0.428842 0.000000 N\n0.571158 0.571158 0.000000 N\n0.468772 0.185369 0.500000 N\n0.531228 0.814631 0.500000 N\n0.031228 0.685369 0.000000 N\n0.968772 0.314631 0.000000 N\n0.185369 0.468772 0.500000 N\n0.814631 0.531228 0.500000 N\n0.685369 0.031228 0.000000 N\n0.314631 0.968772 0.000000 N\n0.868680 0.131320 0.500000 N\n0.131320 0.868680 0.500000 N\n0.631320 0.631320 0.000000 N\n0.368680 0.368680 0.000000 N\n0.606921 0.393079 0.500000 N\n0.393079 0.606921 0.500000 N\n0.893079 0.893079 0.000000 N\n0.106921 0.106921 0.000000 N\n",
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"formula_full": "Ca22 Te4 N20",
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{
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{
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{
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