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{
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{
"id": "mp-1202778",
"created_at": "2022-09-04T14:41:55.995020Z",
"structure_string": "K6 Cd32\n1.0\n9.492957 0.000000 0.000000\n0.000000 9.492957 0.000000\n0.000000 0.000000 11.572590\nK Cd\n6 32\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.162167 K\n0.500000 0.500000 0.837833 K\n0.000000 0.000000 0.337833 K\n0.000000 0.000000 0.662167 K\n0.155258 0.359825 0.687371 Cd\n0.844742 0.640175 0.687371 Cd\n0.844742 0.359825 0.312629 Cd\n0.155258 0.640175 0.312629 Cd\n0.344742 0.140175 0.812629 Cd\n0.655258 0.859825 0.812629 Cd\n0.655258 0.140175 0.187371 Cd\n0.344742 0.859825 0.187371 Cd\n0.359825 0.155258 0.312629 Cd\n0.640175 0.844742 0.312629 Cd\n0.359825 0.844742 0.687371 Cd\n0.640175 0.155258 0.687371 Cd\n0.140175 0.344742 0.187371 Cd\n0.859825 0.655258 0.187371 Cd\n0.140175 0.655258 0.812629 Cd\n0.859825 0.344742 0.812629 Cd\n0.648730 0.855025 0.562594 Cd\n0.351270 0.144975 0.562594 Cd\n0.351270 0.855025 0.437406 Cd\n0.648730 0.144975 0.437406 Cd\n0.851270 0.644975 0.937406 Cd\n0.148730 0.355025 0.937406 Cd\n0.148730 0.644975 0.062594 Cd\n0.851270 0.355025 0.062594 Cd\n0.855025 0.648730 0.437406 Cd\n0.144975 0.351270 0.437406 Cd\n0.855025 0.351270 0.562594 Cd\n0.144975 0.648730 0.562594 Cd\n0.644975 0.851270 0.062594 Cd\n0.355025 0.148730 0.062594 Cd\n0.644975 0.148730 0.937406 Cd\n0.355025 0.851270 0.937406 Cd\n",
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"elements": [
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"spacegroup": 126
},
{
"id": "mp-1520845",
"created_at": "2022-09-04T14:41:55.224337Z",
"structure_string": "Li1 La1 V4 O12\n1.0\n0.000000 -3.599590 -4.098722\n0.000000 -3.599590 4.098722\n-7.408461 0.000000 0.000000\nLi La V O\n1 1 4 12\ndirect\n0.998863 0.001137 0.500000 Li\n0.470546 0.529454 -0.000000 La\n0.479997 0.034025 0.259635 V\n0.479997 0.034025 0.740365 V\n0.965975 0.520003 0.740365 V\n0.965975 0.520003 0.259635 V\n0.303064 0.268420 0.255781 O\n0.731580 0.696936 0.255781 O\n0.731580 0.696936 0.744219 O\n0.303064 0.268420 0.744219 O\n0.242664 0.757336 0.207709 O\n0.795604 0.204396 0.304258 O\n0.795604 0.204396 0.695742 O\n0.242664 0.757336 0.792291 O\n0.549196 0.040129 0.000000 O\n0.437323 0.958565 0.500000 O\n0.959871 0.450804 -0.000000 O\n0.041435 0.562677 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"chemical_system": "La-Li-O-V",
"density": 4.114077654281689,
"density_atomic": 0.08234040730879581,
"volume": 218.6046995431512,
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"formula_full": "Li1 La1 V4 O12",
"formula_reduced": "LiLaV4O12",
"formula_anonymous": "ABC4D12",
"energy": -147.55338521000002,
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"updated_at": "2021-11-28T01:35:32.630000Z",
"spacegroup": 38
},
{
"id": "mp-755023",
"created_at": "2022-09-04T14:41:55.238389Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n5.040614 2.892761 0.118032\n-5.040319 2.892245 -0.117926\n-1.413928 0.000012 4.737518\nMg Mn O\n2 3 8\ndirect\n0.284770 0.715389 0.378047 Mg\n0.715279 0.284717 0.622068 Mg\n0.999953 0.000034 0.499945 Mn\n0.257534 0.257544 0.999979 Mn\n0.742471 0.742392 0.000000 Mn\n0.102379 0.897572 0.887384 O\n0.111130 0.341187 0.619432 O\n0.658840 0.888826 0.619421 O\n0.394317 0.605746 0.089279 O\n0.605810 0.394083 0.911075 O\n0.341088 0.111215 0.380514 O\n0.888866 0.658892 0.380490 O\n0.897564 0.102403 0.112366 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Mg-Mn-O",
"density": 4.075571202028845,
"density_atomic": 0.09345329696647797,
"volume": 139.1069167379204,
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"formula_full": "Mg2 Mn3 O8",
"formula_reduced": "Mg2Mn3O8",
"formula_anonymous": "A2B3C8",
"energy": -99.51823658,
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"updated_at": "2021-11-28T01:35:38.615000Z",
"spacegroup": 12
},
{
"id": "mp-1186789",
"created_at": "2022-09-04T14:41:55.320390Z",
"structure_string": "Sr1 Yb2 Eu1\n1.0\n0.000000 4.415356 4.415356\n4.415356 0.000000 4.415356\n4.415356 4.415356 0.000000\nSr Yb Eu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Eu\n",
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"elements": [
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],
"chemical_system": "Eu-Sr-Yb",
"density": 5.648985430894434,
"density_atomic": 0.023234472617604477,
"volume": 172.1579854999269,
"volume_molar": 25.91899054096497,
"formula_full": "Sr1 Yb2 Eu1",
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"formula_anonymous": "ABC2",
"energy": -14.93250751,
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"updated_at": "2021-11-28T01:35:39.648000Z",
"spacegroup": 225
},
{
"id": "mp-1175421",
"created_at": "2022-09-04T14:41:55.336166Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.438373 0.000000 0.000000\n2.041818 6.149524 0.000000\n3.208173 0.745169 7.131137\nLi Mn Co O\n9 2 5 16\ndirect\n0.318779 0.690121 0.558781 Li\n0.807246 0.178853 0.060232 Li\n0.435806 0.568341 0.182512 Li\n0.930326 0.061276 0.699908 Li\n0.564194 0.431659 0.817488 Li\n0.069674 0.938724 0.300092 Li\n0.681221 0.309879 0.441219 Li\n0.192754 0.821147 0.939768 Li\n0.500000 0.000000 0.000000 Li\n0.868112 0.629652 0.878107 Mn\n0.131888 0.370348 0.121893 Mn\n0.377437 0.126174 0.367994 Co\n0.000000 0.500000 0.500000 Co\n0.622563 0.873826 0.632006 Co\n0.251281 0.240197 0.757837 Co\n0.748719 0.759803 0.242163 Co\n0.204292 0.509205 0.860053 O\n0.702926 0.021755 0.343675 O\n0.322622 0.398166 0.466851 O\n0.848389 0.888328 0.962593 O\n0.448180 0.287056 0.096365 O\n0.952924 0.763806 0.617391 O\n0.580245 0.148843 0.705844 O\n0.076049 0.649232 0.219344 O\n0.419755 0.851157 0.294156 O\n0.923951 0.350768 0.780656 O\n0.551820 0.712944 0.903635 O\n0.047076 0.236194 0.382609 O\n0.677378 0.601834 0.533149 O\n0.151611 0.111672 0.037407 O\n0.795708 0.490795 0.139947 O\n0.297074 0.978245 0.656325 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.252182154802124,
"density_atomic": 0.11333748313100447,
"volume": 282.34260295873923,
"volume_molar": 5.313459054882251,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.04522387,
"energy_per_atom": -6.5326632459375,
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"spacegroup": 2
},
{
"id": "mp-695214",
"created_at": "2022-09-04T14:41:55.350902Z",
"structure_string": "Ba9 La3 Mg5 Nb7 O36\n1.0\n5.816517 0.000000 0.000000\n0.000000 8.231065 0.000000\n0.000000 0.000000 17.446123\nBa La Mg Nb O\n9 3 5 7 36\ndirect\n0.000000 0.741958 0.000000 Ba\n0.500000 0.257214 0.169984 Ba\n0.500000 0.743443 0.170431 Ba\n0.000000 0.251407 0.336926 Ba\n0.500000 0.752326 0.500000 Ba\n0.500000 0.257214 0.830016 Ba\n0.000000 0.251407 0.663074 Ba\n0.500000 0.743443 0.829569 Ba\n0.000000 0.257148 0.000000 Ba\n0.000000 0.731474 0.334601 La\n0.500000 0.246564 0.500000 La\n0.000000 0.731474 0.665399 La\n0.000000 0.500434 0.166768 Mg\n0.500000 0.999101 0.336318 Mg\n0.500000 0.999101 0.663682 Mg\n0.000000 0.500784 0.500000 Mg\n0.000000 0.500434 0.833232 Mg\n0.500000 0.999389 0.000000 Nb\n0.500000 0.501093 0.000000 Nb\n0.000000 0.997968 0.174801 Nb\n0.500000 0.501687 0.336325 Nb\n0.000000 0.998016 0.500000 Nb\n0.500000 0.501687 0.663675 Nb\n0.000000 0.997968 0.825199 Nb\n0.741034 0.498909 0.081255 O\n0.500000 0.246292 0.000000 O\n0.258966 0.498909 0.081255 O\n0.242595 0.993064 0.250450 O\n0.254987 0.998471 0.081762 O\n0.000000 0.238965 0.165506 O\n0.000000 0.757190 0.168319 O\n0.757405 0.993064 0.250450 O\n0.745013 0.998471 0.081762 O\n0.747527 0.504476 0.416158 O\n0.754236 0.511766 0.256455 O\n0.500000 0.257510 0.340713 O\n0.500000 0.746699 0.335471 O\n0.252473 0.504476 0.416158 O\n0.245764 0.511766 0.256455 O\n0.245988 0.002402 0.581025 O\n0.245988 0.002402 0.418975 O\n0.000000 0.246945 0.500000 O\n0.000000 0.755196 0.500000 O\n0.754012 0.002402 0.581025 O\n0.754012 0.002402 0.418975 O\n0.754236 0.511766 0.743545 O\n0.747527 0.504476 0.583842 O\n0.500000 0.746699 0.664529 O\n0.500000 0.257510 0.659287 O\n0.245764 0.511766 0.743545 O\n0.252473 0.504476 0.583842 O\n0.242595 0.993064 0.749550 O\n0.254987 0.998471 0.918238 O\n0.000000 0.238965 0.834494 O\n0.000000 0.757190 0.831681 O\n0.757405 0.993064 0.749550 O\n0.745013 0.998471 0.918238 O\n0.741034 0.498909 0.918745 O\n0.500000 0.751745 0.000000 O\n0.258966 0.498909 0.918745 O\n",
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"volume": 835.2528440314834,
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"formula_full": "Ba9 La3 Mg5 Nb7 O36",
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{
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"structure_string": "Ba4 Si4 H8 O16\n1.0\n7.197907 0.000000 0.000000\n1.551978 7.393078 0.000000\n0.043553 0.002276 7.702753\nBa Si H O\n4 4 8 16\ndirect\n0.083382 0.786489 0.204949 Ba\n0.916618 0.213511 0.795051 Ba\n0.414054 0.717951 0.705173 Ba\n0.585946 0.282049 0.294827 Ba\n0.595017 0.748439 0.235740 Si\n0.404983 0.251561 0.764260 Si\n0.094527 0.256402 0.264441 Si\n0.905473 0.743598 0.735559 Si\n0.773198 0.584206 0.009791 H\n0.226802 0.415794 0.990209 H\n0.273361 0.098035 0.490805 H\n0.726639 0.901965 0.509195 H\n0.097522 0.533007 0.566318 H\n0.902478 0.466993 0.433682 H\n0.594196 0.034669 0.921388 H\n0.405804 0.965331 0.078612 H\n0.705669 0.898785 0.310211 O\n0.294331 0.101215 0.689789 O\n0.968909 0.161899 0.135702 O\n0.031091 0.838101 0.864298 O\n0.749090 0.578039 0.142568 O\n0.250910 0.421961 0.857432 O\n0.456837 0.836879 0.061902 O\n0.543163 0.163121 0.938098 O\n0.955980 0.337648 0.441407 O\n0.044020 0.662352 0.558593 O\n0.200751 0.409442 0.187671 O\n0.799249 0.590558 0.812329 O\n0.466206 0.659772 0.367684 O\n0.533794 0.340228 0.632316 O\n0.254582 0.090769 0.357516 O\n0.745418 0.909231 0.642484 O\n",
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"formula_full": "Ba4 Si4 H8 O16",
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{
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"structure_string": "Sm2 Br2 O2\n1.0\n3.952975 0.000000 0.000000\n0.000000 3.952975 0.000000\n0.000000 0.000000 8.704662\nSm Br O\n2 2 2\ndirect\n0.500000 0.000000 0.864265 Sm\n0.000000 0.500000 0.135735 Sm\n0.000000 0.500000 0.673907 Br\n0.500000 0.000000 0.326093 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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