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{
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{
"id": "mp-1044368",
"created_at": "2022-09-04T14:47:14.028137Z",
"structure_string": "Zn4 Co12 O28\n1.0\n5.329369 0.000000 0.000000\n0.000000 9.939008 0.000000\n0.000000 0.000000 10.075966\nZn Co O\n4 12 28\ndirect\n0.385893 0.057977 0.250000 Zn\n0.885893 0.442023 0.750000 Zn\n0.614107 0.942023 0.750000 Zn\n0.114107 0.557977 0.250000 Zn\n0.708587 0.686281 0.970653 Co\n0.208587 0.813719 0.029347 Co\n0.291413 0.313719 0.470653 Co\n0.791413 0.186281 0.529347 Co\n0.704898 0.765665 0.250000 Co\n0.204898 0.734335 0.750000 Co\n0.295102 0.234335 0.750000 Co\n0.795102 0.265665 0.250000 Co\n0.208587 0.813719 0.470653 Co\n0.708587 0.686281 0.529347 Co\n0.791413 0.186281 0.970653 Co\n0.291413 0.313719 0.029347 Co\n0.053846 0.294807 0.877371 O\n0.553846 0.205193 0.122629 O\n0.946154 0.705193 0.377371 O\n0.446154 0.794807 0.622629 O\n0.946154 0.705193 0.122629 O\n0.446154 0.794807 0.877371 O\n0.053846 0.294807 0.622629 O\n0.553846 0.205193 0.377371 O\n0.520383 0.282002 0.884702 O\n0.020383 0.217998 0.115298 O\n0.479617 0.717998 0.384702 O\n0.979617 0.782002 0.615298 O\n0.479617 0.717998 0.115298 O\n0.979617 0.782002 0.884702 O\n0.520383 0.282002 0.615298 O\n0.020383 0.217998 0.384702 O\n0.802035 0.432904 0.250000 O\n0.302035 0.067096 0.750000 O\n0.197965 0.567096 0.750000 O\n0.697965 0.932904 0.250000 O\n0.776189 0.032042 0.597408 O\n0.276189 0.467958 0.402592 O\n0.223811 0.967958 0.097408 O\n0.723811 0.532042 0.902592 O\n0.223811 0.967958 0.402592 O\n0.723811 0.532042 0.597408 O\n0.776189 0.032042 0.902592 O\n0.276189 0.467958 0.097408 O\n",
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"formula_full": "Zn4 Co12 O28",
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"spacegroup": 62
},
{
"id": "mp-1229168",
"created_at": "2022-09-04T14:47:14.029193Z",
"structure_string": "Al54 Fe4 Ni8\n1.0\n6.188988 -0.000118 -0.551646\n-0.000629 6.272478 -0.005737\n0.022901 -0.023516 25.764305\nAl Fe Ni\n54 4 8\ndirect\n0.086348 0.790504 0.243427 Al\n0.090534 0.791528 0.576876 Al\n0.090855 0.791216 0.910276 Al\n0.913332 0.290374 0.256548 Al\n0.913871 0.286272 0.590107 Al\n0.914323 0.286413 0.923416 Al\n0.910215 0.210831 0.090413 Al\n0.910224 0.211743 0.423491 Al\n0.910248 0.211730 0.756904 Al\n0.090653 0.711385 0.076563 Al\n0.089441 0.710738 0.409682 Al\n0.090270 0.711147 0.743280 Al\n0.405934 0.468243 0.255646 Al\n0.401944 0.468849 0.589544 Al\n0.401633 0.469039 0.922879 Al\n0.594096 0.968482 0.244298 Al\n0.593480 0.974008 0.577605 Al\n0.593600 0.973969 0.910929 Al\n0.596838 0.527915 0.077387 Al\n0.596197 0.528392 0.410289 Al\n0.596127 0.527584 0.743884 Al\n0.403419 0.027972 0.089691 Al\n0.402960 0.026585 0.422793 Al\n0.403094 0.026243 0.756224 Al\n0.611576 0.306749 0.168783 Al\n0.611213 0.303779 0.501545 Al\n0.611212 0.303617 0.834913 Al\n0.388842 0.806956 0.331266 Al\n0.389196 0.806578 0.664612 Al\n0.388633 0.806823 0.997996 Al\n0.392820 0.694105 0.166283 Al\n0.389924 0.695476 0.498737 Al\n0.389749 0.695476 0.831980 Al\n0.606607 0.195203 0.000552 Al\n0.606910 0.194090 0.333730 Al\n0.606438 0.195853 0.667254 Al\n0.212697 0.112906 0.182116 Al\n0.211756 0.112521 0.515465 Al\n0.211400 0.112938 0.848812 Al\n0.787452 0.612975 0.317869 Al\n0.787597 0.611995 0.652157 Al\n0.787476 0.611660 0.985532 Al\n0.786332 0.887088 0.153184 Al\n0.787886 0.888271 0.485638 Al\n0.787736 0.888581 0.819003 Al\n0.212697 0.385816 0.013668 Al\n0.213805 0.387211 0.346921 Al\n0.213065 0.386259 0.680415 Al\n0.999703 0.502415 0.167542 Al\n0.001045 0.501241 0.500097 Al\n0.001102 0.501047 0.833548 Al\n0.001848 0.001293 0.999577 Al\n0.999606 0.002482 0.332401 Al\n0.000950 0.001347 0.666071 Al\n0.264147 0.119010 0.278487 Fe\n0.264590 0.119597 0.611375 Fe\n0.264696 0.119366 0.944447 Fe\n0.735609 0.619628 0.221713 Fe\n0.735717 0.620625 0.555352 Ni\n0.735173 0.620707 0.888720 Ni\n0.736165 0.879613 0.055468 Ni\n0.736358 0.880278 0.389273 Ni\n0.736433 0.880222 0.722267 Ni\n0.263236 0.379834 0.110662 Ni\n0.265850 0.378570 0.444693 Ni\n0.265122 0.378639 0.777725 Ni\n",
"nsites": 66,
"nelements": 3,
"elements": [
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"Fe",
"Ni"
],
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"density": 3.5691287594423855,
"density_atomic": 0.06598309406861833,
"volume": 1000.2562161053571,
"volume_molar": 9.126793529471877,
"formula_full": "Al54 Fe4 Ni8",
"formula_reduced": "Al27(FeNi2)2",
"formula_anonymous": "A2B4C27",
"energy": -301.42400545,
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"updated_at": "2021-11-28T01:38:03.627000Z",
"spacegroup": 1
},
{
"id": "mp-580236",
"created_at": "2022-09-04T14:47:14.032306Z",
"structure_string": "Eu1 Cd1\n1.0\n3.983582 0.000000 0.000000\n0.000000 3.983582 0.000000\n0.000000 0.000000 3.983582\nEu Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Eu",
"density": 6.94461538644211,
"density_atomic": 0.031637977415163145,
"volume": 63.21516618320422,
"volume_molar": 19.03453144610239,
"formula_full": "Eu1 Cd1",
"formula_reduced": "EuCd",
"formula_anonymous": "AB",
"energy": -11.8855158,
"energy_per_atom": -5.9427579,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.768000Z",
"spacegroup": 221
},
{
"id": "mp-758808",
"created_at": "2022-09-04T14:47:14.033248Z",
"structure_string": "Li12 Mn2 O6 F4\n1.0\n2.551548 5.024909 0.000000\n-2.551548 5.024909 0.000000\n0.000000 0.743790 9.715800\nLi Mn O F\n12 2 6 4\ndirect\n0.605874 0.724979 0.728047 Li\n0.724979 0.605874 0.228047 Li\n0.254812 0.200862 0.009815 Li\n0.200862 0.254812 0.509815 Li\n0.745188 0.799138 0.990185 Li\n0.799138 0.745188 0.490185 Li\n0.394126 0.275021 0.271953 Li\n0.275021 0.394126 0.771953 Li\n0.665478 0.313404 0.437447 Li\n0.686596 0.334522 0.062553 Li\n0.334522 0.686596 0.562553 Li\n0.313404 0.665478 0.937447 Li\n0.847828 0.152172 0.750000 Mn\n0.152172 0.847828 0.250000 Mn\n0.425055 0.797775 0.079458 O\n0.797775 0.425055 0.579458 O\n0.202225 0.574945 0.420542 O\n0.574945 0.202225 0.920542 O\n0.761622 0.238378 0.250000 O\n0.238378 0.761622 0.750000 O\n0.465609 0.929165 0.370787 F\n0.929165 0.465609 0.870787 F\n0.070835 0.534391 0.129213 F\n0.534391 0.070835 0.629213 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.433826041259093,
"density_atomic": 0.09633203523729722,
"volume": 249.13830524684934,
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"formula_full": "Li12 Mn2 O6 F4",
"formula_reduced": "Li6MnO3F2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 15
},
{
"id": "mp-753863",
"created_at": "2022-09-04T14:47:14.019593Z",
"structure_string": "Li4 Ti4 S10\n1.0\n3.113264 5.275256 0.000000\n-3.113264 5.275256 0.000000\n0.000000 5.015322 10.811040\nLi Ti S\n4 4 10\ndirect\n0.824541 0.556148 0.175516 Li\n0.556148 0.824541 0.675516 Li\n0.443852 0.175459 0.324484 Li\n0.175459 0.443852 0.824484 Li\n0.249125 0.927362 0.057825 Ti\n0.072638 0.750875 0.442175 Ti\n0.927362 0.249125 0.557825 Ti\n0.750875 0.072638 0.942175 Ti\n0.714305 0.712180 0.460967 S\n0.712180 0.714305 0.960967 S\n0.979126 0.187453 0.362437 S\n0.356092 0.643908 0.250000 S\n0.812547 0.020874 0.137563 S\n0.187453 0.979126 0.862437 S\n0.643908 0.356092 0.750000 S\n0.020874 0.812547 0.637563 S\n0.287820 0.285695 0.039033 S\n0.285695 0.287820 0.539033 S\n",
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"elements": [
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],
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"density": 2.5245907450498866,
"density_atomic": 0.05068921264277716,
"volume": 355.10514094688483,
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"formula_full": "Li4 Ti4 S10",
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"energy": -107.85284252,
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"spacegroup": 15
},
{
"id": "mp-756429",
"created_at": "2022-09-04T14:47:14.025843Z",
"structure_string": "Co6 O2 F10\n1.0\n4.692518 0.000000 0.000000\n-0.036420 5.699050 0.000000\n-0.045577 -0.201012 7.838643\nCo O F\n6 2 10\ndirect\n0.490955 0.513834 0.001356 Co\n0.465837 0.824463 0.329575 Co\n0.509336 0.168799 0.670084 Co\n0.018053 0.677645 0.650082 Co\n0.014618 0.348845 0.332135 Co\n0.018135 0.979335 0.013528 Co\n0.206132 0.638673 0.425272 O\n0.294172 0.794710 0.110748 O\n0.195645 0.971229 0.772230 F\n0.195129 0.288528 0.097470 F\n0.306555 0.467442 0.769735 F\n0.299391 0.134446 0.438949 F\n0.681110 0.863432 0.555743 F\n0.698048 0.529165 0.227784 F\n0.706423 0.197074 0.908350 F\n0.782973 0.024342 0.237068 F\n0.805283 0.707127 0.893039 F\n0.812204 0.370915 0.566853 F\n",
"nsites": 18,
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"elements": [
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"formula_full": "Co6 O2 F10",
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{
"id": "mp-1646972",
"created_at": "2022-09-04T14:47:14.027907Z",
"structure_string": "Ca10 Sc4 Co4 O24\n1.0\n6.360415 -0.084029 -0.354310\n-0.436820 6.551321 6.298102\n0.287338 -6.379342 6.677683\nCa Sc Co O\n10 4 4 24\ndirect\n0.249948 0.749896 0.132412 Ca\n0.251012 0.249935 0.636941 Ca\n0.115520 0.563460 0.816543 Ca\n0.108024 0.059553 0.319780 Ca\n0.391352 0.439478 0.319912 Ca\n0.385400 0.938042 0.817112 Ca\n0.624527 0.569960 0.674912 Ca\n0.621080 0.069486 0.181746 Ca\n0.879416 0.428639 0.182679 Ca\n0.875040 0.931671 0.674815 Ca\n0.250367 0.249911 0.002994 Sc\n0.248499 0.750514 0.494609 Sc\n0.749955 0.749853 0.000915 Sc\n0.751045 0.249490 0.511114 Sc\n0.492213 0.001539 0.498405 Co\n0.006816 0.498937 0.498478 Co\n0.500709 0.496880 0.996583 Co\n0.999840 0.002742 0.996464 Co\n0.974535 0.190528 0.118876 O\n0.968030 0.677261 0.604004 O\n0.525793 0.308583 0.119921 O\n0.530301 0.825006 0.603598 O\n0.041554 0.800590 0.894890 O\n0.050533 0.315266 0.406934 O\n0.458803 0.700042 0.894275 O\n0.448515 0.183515 0.407645 O\n0.929339 0.383903 0.661873 O\n0.922475 0.884111 0.157446 O\n0.577390 0.614931 0.157510 O\n0.575673 0.116866 0.662366 O\n0.297757 0.528014 0.563214 O\n0.292932 0.020846 0.059973 O\n0.207965 0.478823 0.060256 O\n0.201578 0.974103 0.563224 O\n0.717787 0.461122 0.437205 O\n0.720176 0.969739 0.934229 O\n0.779577 0.530229 0.933449 O\n0.780909 0.038084 0.435579 O\n0.396621 0.388962 0.833915 O\n0.387207 0.890105 0.331139 O\n0.109369 0.608021 0.331459 O\n0.104417 0.111365 0.833860 O\n",
"nsites": 42,
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"formula_full": "Ca10 Sc4 Co4 O24",
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{
"id": "mp-754654",
"created_at": "2022-09-04T14:47:14.155220Z",
"structure_string": "Ni4 Sn4 O12\n1.0\n-2.431296 4.728609 0.000291\n-0.000176 -2.989481 4.396885\n6.393604 6.277506 4.267837\nNi Sn O\n4 4 12\ndirect\n0.646525 0.323268 0.030217 Ni\n0.353475 0.676732 0.969782 Ni\n0.646542 0.823277 0.530192 Ni\n0.353458 0.176723 0.469808 Ni\n0.853828 0.926937 0.219290 Sn\n0.853820 0.426933 0.719304 Sn\n0.146180 0.573067 0.280696 Sn\n0.146172 0.073063 0.780710 Sn\n0.950470 0.823605 0.625913 O\n0.950443 0.323592 0.125902 O\n0.550493 0.126889 0.625922 O\n0.550515 0.626875 0.125912 O\n0.752751 0.076334 0.874085 O\n0.752775 0.576370 0.374074 O\n0.247225 0.423630 0.625926 O\n0.247249 0.923666 0.125915 O\n0.449485 0.373125 0.874088 O\n0.449507 0.873111 0.374078 O\n0.049557 0.676408 0.874098 O\n0.049530 0.176395 0.374087 O\n",
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"formula_full": "Ni4 Sn4 O12",
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"spacegroup": 148
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{
"id": "mp-12776",
"created_at": "2022-09-04T14:47:14.330185Z",
"structure_string": "Tl1 Fe1 S2\n1.0\n-1.847839 1.847839 6.253389\n1.847839 -1.847839 6.253389\n1.847839 1.847839 -6.253389\nTl Fe S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Fe\n0.665244 0.665244 0.000000 S\n0.334756 0.334756 0.000000 S\n",
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"density": 6.30623888894674,
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"volume": 85.40901133162124,
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