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{
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{
"id": "mp-1022040",
"created_at": "2022-09-04T14:43:54.692399Z",
"structure_string": "Li2 Mg12 Co2\n1.0\n4.823481 0.000000 0.000000\n0.000000 6.291528 0.000000\n0.000000 0.000000 10.386220\nLi Mg Co\n2 12 2\ndirect\n0.500000 0.500000 0.835578 Li\n0.500000 0.000000 0.335578 Li\n0.500000 0.250721 0.085066 Mg\n0.500000 0.749279 0.085066 Mg\n0.000000 0.237521 0.908852 Mg\n0.000000 0.762479 0.908852 Mg\n0.000000 0.500000 0.173614 Mg\n0.000000 0.500000 0.667710 Mg\n0.500000 0.750721 0.585066 Mg\n0.500000 0.249279 0.585066 Mg\n0.000000 0.737521 0.408852 Mg\n0.000000 0.262479 0.408852 Mg\n0.000000 0.000000 0.673614 Mg\n0.000000 0.000000 0.167710 Mg\n0.500000 0.500000 0.335266 Co\n0.500000 0.000000 0.835266 Co\n",
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{
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"formula_full": "Nb1 Zn1 Co2",
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"updated_at": "2021-11-28T01:36:23.417000Z",
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{
"id": "mp-1311086",
"created_at": "2022-09-04T14:43:40.677523Z",
"structure_string": "Li8 Co4 O2 F14\n1.0\n4.262632 4.263695 0.000154\n-8.411186 4.148846 4.289855\n-0.056011 -4.207142 4.234361\nLi Co O F\n8 4 2 14\ndirect\n0.989413 0.999953 0.980223 Li\n0.990772 0.499947 0.480211 Li\n0.763904 0.125546 0.393353 Li\n0.755054 0.625545 0.893378 Li\n0.373413 0.311415 0.436040 Li\n0.374091 0.811401 0.936045 Li\n0.378206 0.061923 0.694951 Li\n0.378712 0.561924 0.195003 Li\n0.394595 0.823762 0.427139 Co\n0.856337 0.323769 0.927147 Co\n0.380231 0.316498 0.932416 Co\n0.868708 0.816480 0.432424 Co\n0.635790 0.420188 0.828189 O\n0.612683 0.920189 0.328275 O\n0.627123 0.184992 0.051993 F\n0.609797 0.684965 0.552040 F\n0.125014 0.436454 0.824704 F\n0.136094 0.936434 0.324538 F\n0.112597 0.204932 0.047248 F\n0.139432 0.704905 0.547154 F\n0.126862 0.427228 0.294374 F\n0.127402 0.929574 0.794687 F\n0.596875 0.429558 0.294704 F\n0.594682 0.927216 0.794412 F\n0.155431 0.190475 0.584258 F\n0.148206 0.692155 0.085419 F\n0.629251 0.192165 0.585358 F\n0.619332 0.690411 0.084315 F\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0925150201623275,
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"volume_molar": 6.509365451613705,
"formula_full": "Li8 Co4 O2 F14",
"formula_reduced": "Li4Co2OF7",
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"energy": -154.42790391,
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"spacegroup": 9
},
{
"id": "mp-1192629",
"created_at": "2022-09-04T14:43:49.592297Z",
"structure_string": "Al4 Si4 O18\n1.0\n-5.239537 0.000000 0.000000\n-2.619769 -4.553580 0.000000\n-2.299971 0.000000 14.716069\nAl Si O\n4 4 18\ndirect\n0.566656 0.822034 0.499222 Al\n0.388690 0.177966 0.999222 Al\n0.927812 0.185109 0.498862 Al\n0.112921 0.814891 0.998862 Al\n0.690708 0.496407 0.310424 Si\n0.187114 0.503593 0.810424 Si\n0.347677 0.154608 0.311422 Si\n0.502285 0.845392 0.811422 Si\n0.669956 0.502480 0.422312 O\n0.172436 0.497520 0.922312 O\n0.286145 0.119483 0.422891 O\n0.405628 0.880517 0.922891 O\n0.887895 0.885648 0.450025 O\n0.773544 0.114352 0.950025 O\n0.540727 0.825480 0.268506 O\n0.366207 0.174520 0.768506 O\n0.530418 0.326164 0.282929 O\n0.856583 0.673836 0.782929 O\n0.038658 0.326402 0.268716 O\n0.365060 0.673598 0.768716 O\n0.331434 0.487900 0.070965 O\n0.819334 0.512100 0.570965 O\n0.099152 0.106185 0.068729 O\n0.205337 0.893815 0.568729 O\n0.721690 0.880339 0.062026 O\n0.602029 0.119661 0.562026 O\n",
"nsites": 26,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.403781957262137,
"density_atomic": 0.0740518052024807,
"volume": 351.1055527803529,
"volume_molar": 8.132334847926517,
"formula_full": "Al4 Si4 O18",
"formula_reduced": "Al2Si2O9",
"formula_anonymous": "A2B2C9",
"energy": -191.13254563,
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"updated_at": "2021-11-28T01:36:25.267000Z",
"spacegroup": 9
},
{
"id": "mp-1175059",
"created_at": "2022-09-04T14:43:49.629590Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.976897 0.000000 0.000000\n-1.293276 7.503518 0.000000\n-1.248706 -0.485016 9.664921\nLi Mn Co O\n7 2 3 12\ndirect\n0.733803 0.738453 0.744365 Li\n0.906216 0.579174 0.253601 Li\n0.077776 0.421247 0.739348 Li\n0.253647 0.248825 0.252594 Li\n0.428598 0.087425 0.752084 Li\n0.594110 0.919561 0.251209 Li\n0.517272 0.504408 0.509896 Li\n0.000000 0.999790 0.000286 Mn\n0.159004 0.826895 0.500681 Mn\n0.327816 0.665101 0.001128 Co\n0.673294 0.335516 0.998853 Co\n0.836333 0.179833 0.495184 Co\n0.332688 0.867395 0.883476 O\n0.565810 0.725881 0.391082 O\n0.713825 0.535518 0.884404 O\n0.865366 0.353964 0.383881 O\n0.061787 0.205386 0.884004 O\n0.183466 0.042043 0.388995 O\n0.133611 0.642909 0.618457 O\n0.288388 0.464459 0.118260 O\n0.476753 0.273326 0.612848 O\n0.666020 0.133511 0.117054 O\n0.763838 0.955553 0.601645 O\n0.940583 0.793823 0.116665 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.055488273666667,
"density_atomic": 0.11116912723035469,
"volume": 215.88727552272093,
"volume_molar": 5.417098172878033,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.90680467,
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"updated_at": "2021-11-28T01:36:23.140000Z",
"spacegroup": 1
},
{
"id": "mp-1213467",
"created_at": "2022-09-04T14:43:49.221108Z",
"structure_string": "Cu2 S2 O14\n1.0\n6.710207 2.761190 0.000000\n-6.710207 2.761190 0.000000\n0.000000 0.810756 7.035225\nCu S O\n2 2 14\ndirect\n0.978235 0.747470 0.749415 Cu\n0.747470 0.978235 0.249415 Cu\n0.991694 0.196654 0.826441 S\n0.196654 0.991694 0.326441 S\n0.974988 0.346124 0.697068 O\n0.346124 0.974988 0.197068 O\n0.531814 0.293236 0.737787 O\n0.293236 0.531814 0.237787 O\n0.772679 0.058942 0.990524 O\n0.058942 0.772679 0.490524 O\n0.888107 0.615611 0.985599 O\n0.615611 0.888107 0.485599 O\n0.245745 0.352929 0.900287 O\n0.352929 0.245745 0.400287 O\n0.069515 0.427344 0.284204 O\n0.427344 0.069515 0.784204 O\n0.920579 0.978333 0.719674 O\n0.978333 0.920579 0.219674 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-O-S",
"density": 2.6447246965460893,
"density_atomic": 0.06904501181848356,
"volume": 260.6994991516729,
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"formula_full": "Cu2 S2 O14",
"formula_reduced": "CuSO7",
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"spacegroup": 9
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{
"id": "mp-1204309",
"created_at": "2022-09-04T14:43:40.751140Z",
"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
"nsites": 84,
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"elements": [
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"H",
"C",
"S",
"Br",
"N",
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],
"chemical_system": "Br-C-H-N-O-S-Sb",
"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
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"spacegroup": 64
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{
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"structure_string": "Zr2 Cr30 P19\n1.0\n7.431523 -12.871775 0.000000\n7.431523 12.871775 0.000000\n0.000000 0.000000 3.264341\nZr Cr P\n2 30 19\ndirect\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.156216 0.982118 0.000000 Cr\n0.058403 0.524248 0.000000 Cr\n0.465845 0.941597 0.000000 Cr\n0.475752 0.534155 0.000000 Cr\n0.270156 0.144346 0.500000 Cr\n0.825902 0.843784 0.000000 Cr\n0.855654 0.125810 0.500000 Cr\n0.845378 0.443643 0.000000 Cr\n0.598265 0.154622 0.000000 Cr\n0.556357 0.401735 0.000000 Cr\n0.522770 0.246864 0.500000 Cr\n0.724094 0.477230 0.500000 Cr\n0.753136 0.275906 0.500000 Cr\n0.508268 0.821392 0.500000 Cr\n0.178608 0.686876 0.500000 Cr\n0.313124 0.491732 0.500000 Cr\n0.730715 0.915408 0.500000 Cr\n0.084592 0.815307 0.500000 Cr\n0.184693 0.269285 0.500000 Cr\n0.603425 0.745435 0.000000 Cr\n0.254565 0.857990 0.000000 Cr\n0.142010 0.396575 0.000000 Cr\n0.692444 0.618589 0.000000 Cr\n0.381411 0.073856 0.000000 Cr\n0.926144 0.307556 0.000000 Cr\n0.643266 0.044287 0.500000 Cr\n0.955713 0.598979 0.500000 Cr\n0.401021 0.356734 0.500000 Cr\n0.874190 0.729844 0.500000 Cr\n0.017882 0.174098 0.000000 Cr\n0.666667 0.333333 0.000000 P\n0.939402 0.422873 0.500000 P\n0.397513 0.239386 0.000000 P\n0.760614 0.158126 0.000000 P\n0.841874 0.602487 0.000000 P\n0.175774 0.526366 0.500000 P\n0.473634 0.649408 0.500000 P\n0.350592 0.824226 0.500000 P\n0.155541 0.140497 0.000000 P\n0.859503 0.015044 0.000000 P\n0.984956 0.844459 0.000000 P\n0.027127 0.285226 0.500000 P\n0.714774 0.741901 0.500000 P\n0.258099 0.972873 0.500000 P\n0.299666 0.379854 0.000000 P\n0.620146 0.919812 0.000000 P\n0.080188 0.700334 0.000000 P\n0.577127 0.516530 0.500000 P\n0.483470 0.060598 0.500000 P\n",
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"formula_full": "Zr2 Cr30 P19",
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{
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