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{
"id": "mp-561474",
"created_at": "2022-09-04T14:45:08.808935Z",
"structure_string": "K24 Li8 Si8 O32\n1.0\n9.864430 0.000000 0.000000\n0.000000 11.456557 0.000000\n0.000000 6.200647 10.183965\nK Li Si O\n24 8 8 32\ndirect\n0.917660 0.145482 0.890933 K\n0.081348 0.648962 0.939956 K\n0.581348 0.351038 0.560044 K\n0.770686 0.685580 0.340869 K\n0.270686 0.314420 0.159131 K\n0.088649 0.654032 0.456898 K\n0.258377 0.183945 0.473957 K\n0.758377 0.816055 0.026043 K\n0.911351 0.345968 0.543102 K\n0.087593 0.835543 0.594245 K\n0.411351 0.654032 0.956898 K\n0.588649 0.345968 0.043102 K\n0.412407 0.835543 0.094245 K\n0.417660 0.854518 0.609067 K\n0.582340 0.145482 0.390933 K\n0.918652 0.351038 0.060044 K\n0.729314 0.685580 0.840869 K\n0.741623 0.816055 0.526043 K\n0.241623 0.183945 0.973957 K\n0.082340 0.854518 0.109067 K\n0.587593 0.164457 0.905755 K\n0.418652 0.648962 0.439956 K\n0.229314 0.314420 0.659131 K\n0.912407 0.164457 0.405755 K\n0.863467 0.012555 0.717468 Li\n0.120618 0.515414 0.764687 Li\n0.379382 0.515414 0.264687 Li\n0.636533 0.012555 0.217468 Li\n0.363467 0.987445 0.782532 Li\n0.136533 0.987445 0.282532 Li\n0.620618 0.484586 0.735313 Li\n0.879382 0.484586 0.235313 Li\n0.873291 0.482241 0.733668 Si\n0.389357 0.977702 0.281634 Si\n0.610643 0.022298 0.718366 Si\n0.373291 0.517759 0.766332 Si\n0.110643 0.977702 0.781634 Si\n0.626709 0.482241 0.233668 Si\n0.889357 0.022298 0.218366 Si\n0.126709 0.517759 0.266332 Si\n0.057996 0.398083 0.243173 O\n0.280529 0.878869 0.261656 O\n0.521997 0.891459 0.373883 O\n0.957630 0.905614 0.362620 O\n0.780529 0.121131 0.238344 O\n0.042370 0.094386 0.637380 O\n0.274227 0.452577 0.898785 O\n0.457630 0.094386 0.137380 O\n0.942004 0.601917 0.756827 O\n0.506755 0.599191 0.778617 O\n0.770970 0.380189 0.857685 O\n0.442004 0.398083 0.743173 O\n0.798056 0.952543 0.150396 O\n0.229030 0.619811 0.142315 O\n0.270970 0.619811 0.642315 O\n0.542370 0.905614 0.862620 O\n0.298056 0.047457 0.349604 O\n0.021997 0.108541 0.126117 O\n0.774227 0.547423 0.601215 O\n0.725773 0.547423 0.101215 O\n0.201944 0.047457 0.849604 O\n0.219471 0.878869 0.761656 O\n0.719471 0.121131 0.738344 O\n0.978003 0.891459 0.873883 O\n0.493245 0.400809 0.221383 O\n0.993245 0.599191 0.278617 O\n0.478003 0.108541 0.626117 O\n0.225773 0.452577 0.398785 O\n0.557996 0.601917 0.256827 O\n0.006755 0.400809 0.721383 O\n0.729030 0.380189 0.357685 O\n0.701944 0.952543 0.650396 O\n",
"nsites": 72,
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"elements": [
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"Li",
"Si",
"O"
],
"chemical_system": "K-Li-O-Si",
"density": 2.496840139451757,
"density_atomic": 0.06255895460950478,
"volume": 1150.914372681362,
"volume_molar": 9.626344937492028,
"formula_full": "K24 Li8 Si8 O32",
"formula_reduced": "K3LiSiO4",
"formula_anonymous": "ABC3D4",
"energy": -419.57131995,
"energy_per_atom": -5.82737944375,
"energy_above_hull": null,
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"band_gap": 4.173,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.561000Z",
"spacegroup": 14
},
{
"id": "mp-772237",
"created_at": "2022-09-04T14:45:10.764528Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.531174 0.000000 0.000000\n0.000000 8.547314 0.000000\n0.000000 0.718795 10.050244\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001291 0.255496 0.627444 Na\n0.501291 0.744504 0.372556 Na\n0.262661 0.090490 0.877374 Li\n0.241643 0.088032 0.373424 Li\n0.477437 0.276172 0.620530 Li\n0.019654 0.273339 0.124553 Li\n0.478446 0.273250 0.124223 Li\n0.519654 0.726661 0.875447 Li\n0.978446 0.726750 0.875777 Li\n0.977437 0.723828 0.379470 Li\n0.741643 0.911968 0.626576 Li\n0.762661 0.909510 0.122626 Li\n0.751652 0.336622 0.896389 Fe\n0.743245 0.342806 0.390786 Fe\n0.243245 0.657194 0.609214 Fe\n0.251652 0.663378 0.103611 Fe\n0.256975 0.410859 0.858188 P\n0.243078 0.408888 0.354110 P\n0.743078 0.591112 0.645890 P\n0.756975 0.589141 0.141812 P\n0.747628 0.033934 0.858856 C\n0.758213 0.041141 0.353124 C\n0.258213 0.958859 0.646876 C\n0.247628 0.966066 0.141144 C\n0.282477 0.101321 0.678645 O\n0.245063 0.111962 0.168885 O\n0.754125 0.075114 0.979796 O\n0.755326 0.076396 0.476868 O\n0.743610 0.143005 0.760971 O\n0.735647 0.152737 0.258647 O\n0.065786 0.309944 0.902280 O\n0.438895 0.308844 0.916378 O\n0.057138 0.301210 0.394234 O\n0.430213 0.311590 0.410498 O\n0.270778 0.427532 0.703208 O\n0.728516 0.429125 0.588447 O\n0.256245 0.430172 0.198852 O\n0.754261 0.423286 0.090778 O\n0.254261 0.576714 0.909222 O\n0.756245 0.569828 0.801148 O\n0.228516 0.570875 0.411553 O\n0.770778 0.572468 0.296792 O\n0.557138 0.698790 0.605766 O\n0.930213 0.688410 0.589502 O\n0.565786 0.690056 0.097720 O\n0.938895 0.691156 0.083622 O\n0.235647 0.847263 0.741353 O\n0.243610 0.856995 0.239029 O\n0.255326 0.923604 0.523132 O\n0.254125 0.924886 0.020204 O\n0.745063 0.888038 0.831115 O\n0.782477 0.898679 0.321355 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.837461920253643,
"density_atomic": 0.09268422546116618,
"volume": 561.0447704694636,
"volume_molar": 6.497481885440386,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.60931219,
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"updated_at": "2021-11-28T01:36:53.914000Z",
"spacegroup": 4
},
{
"id": "mp-767529",
"created_at": "2022-09-04T14:45:13.703980Z",
"structure_string": "Na4 Tb2 P2 C2 O14\n1.0\n7.015940 0.000000 0.000000\n0.000000 5.228286 0.000000\n0.000000 0.167868 9.246261\nNa Tb P C O\n4 2 2 2 14\ndirect\n0.498467 0.230145 0.790609 Na\n0.001533 0.230145 0.790609 Na\n0.501533 0.769855 0.209391 Na\n0.998467 0.769855 0.209391 Na\n0.750000 0.774321 0.630189 Tb\n0.250000 0.225679 0.369811 Tb\n0.250000 0.706259 0.583166 P\n0.750000 0.293741 0.416834 P\n0.750000 0.731783 0.928994 C\n0.250000 0.268217 0.071006 C\n0.250000 0.299342 0.935050 O\n0.750000 0.957583 0.864695 O\n0.750000 0.535830 0.839724 O\n0.069298 0.817293 0.653941 O\n0.430702 0.817293 0.653941 O\n0.750000 0.221922 0.583719 O\n0.250000 0.408082 0.594003 O\n0.750000 0.591918 0.405997 O\n0.250000 0.778078 0.416281 O\n0.569298 0.182707 0.346059 O\n0.930702 0.182707 0.346059 O\n0.250000 0.464170 0.160276 O\n0.250000 0.042417 0.135305 O\n0.750000 0.700658 0.064950 O\n",
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"elements": [
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],
"chemical_system": "C-Na-O-P-Tb",
"density": 3.5239656726770483,
"density_atomic": 0.07076196599469856,
"volume": 339.165251595724,
"volume_molar": 8.5104203583761,
"formula_full": "Na4 Tb2 P2 C2 O14",
"formula_reduced": "Na2TbPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -179.38182969,
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"updated_at": "2021-11-28T01:36:58.906000Z",
"spacegroup": 11
},
{
"id": "mp-1032112",
"created_at": "2022-09-04T14:45:14.527466Z",
"structure_string": "Mg6 Cu1 Ni1 O8\n1.0\n8.498020 0.000000 0.000000\n0.000000 4.248100 0.000000\n0.000000 0.000000 4.248100\nMg Cu Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247069 0.000000 0.500000 Mg\n0.752931 0.000000 0.500000 Mg\n0.247069 0.500000 0.000000 Mg\n0.752931 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ni\n0.251841 0.000000 0.000000 O\n0.748159 0.000000 0.000000 O\n0.249449 0.500000 0.500000 O\n0.750551 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Ni",
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],
"chemical_system": "Cu-Mg-Ni-O",
"density": 4.288524671354516,
"density_atomic": 0.10433085605754046,
"volume": 153.3582739048522,
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"formula_full": "Mg6 Cu1 Ni1 O8",
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"formula_anonymous": "ABC6D8",
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"updated_at": "2021-11-28T01:36:59.653000Z",
"spacegroup": 123
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{
"id": "mp-734382",
"created_at": "2022-09-04T14:45:13.660101Z",
"structure_string": "Zn12 N24 Cl48\n1.0\n7.682980 0.000000 0.000000\n0.000000 12.568688 0.000000\n0.000000 0.000000 30.118173\nZn N Cl\n12 24 48\ndirect\n0.153924 0.027568 0.621225 Zn\n0.653924 0.972432 0.378775 Zn\n0.653924 0.527568 0.878775 Zn\n0.153924 0.472432 0.121225 Zn\n0.217342 0.033592 0.941058 Zn\n0.717342 0.966408 0.058942 Zn\n0.717342 0.533592 0.558942 Zn\n0.217342 0.466408 0.441058 Zn\n0.249684 0.151744 0.265329 Zn\n0.749684 0.848256 0.734671 Zn\n0.749684 0.651744 0.234671 Zn\n0.249684 0.348256 0.765329 Zn\n0.420967 0.869117 0.497618 N\n0.920967 0.130883 0.502382 N\n0.920967 0.369117 0.002382 N\n0.420967 0.630883 0.997618 N\n0.255848 0.907438 0.828564 N\n0.755848 0.092562 0.171436 N\n0.755848 0.407438 0.671436 N\n0.255848 0.592562 0.328564 N\n0.247775 0.897779 0.161498 N\n0.747775 0.102221 0.838502 N\n0.747775 0.397779 0.338502 N\n0.247775 0.602221 0.661498 N\n0.390010 0.338455 0.525805 N\n0.890010 0.661545 0.474195 N\n0.890010 0.838455 0.974195 N\n0.390010 0.161545 0.025805 N\n0.298450 0.394527 0.881502 N\n0.798450 0.605473 0.118498 N\n0.798450 0.894527 0.618498 N\n0.298450 0.105473 0.381502 N\n0.381789 0.383868 0.204412 N\n0.881789 0.616132 0.795588 N\n0.881789 0.883868 0.295588 N\n0.381789 0.116132 0.704412 N\n0.102106 0.067109 0.499365 Cl\n0.602106 0.932891 0.500635 Cl\n0.602106 0.567109 0.000635 Cl\n0.102106 0.432891 0.999365 Cl\n0.958855 0.143277 0.622958 Cl\n0.458855 0.856723 0.377042 Cl\n0.458855 0.643277 0.877042 Cl\n0.958855 0.356723 0.122958 Cl\n0.355132 0.919265 0.609868 Cl\n0.855132 0.080735 0.390132 Cl\n0.855132 0.419265 0.890132 Cl\n0.355132 0.580735 0.109868 Cl\n0.467941 0.257256 0.565821 Cl\n0.967941 0.742744 0.434179 Cl\n0.967941 0.757256 0.934179 Cl\n0.467941 0.242744 0.065821 Cl\n0.241763 0.033699 0.818788 Cl\n0.741763 0.966301 0.181212 Cl\n0.741763 0.533699 0.681212 Cl\n0.241763 0.466301 0.318788 Cl\n0.971540 0.105092 0.940918 Cl\n0.471540 0.894908 0.059082 Cl\n0.471540 0.605092 0.559082 Cl\n0.971540 0.394908 0.440918 Cl\n0.417513 0.922732 0.931907 Cl\n0.917513 0.077268 0.068093 Cl\n0.917513 0.422732 0.568093 Cl\n0.417513 0.577268 0.431907 Cl\n0.425405 0.214738 0.973595 Cl\n0.925405 0.785262 0.026405 Cl\n0.925405 0.714738 0.526405 Cl\n0.425405 0.285262 0.473595 Cl\n0.238465 0.025910 0.159190 Cl\n0.738465 0.974090 0.840810 Cl\n0.738465 0.525910 0.340810 Cl\n0.238465 0.474090 0.659190 Cl\n0.999967 0.212143 0.256562 Cl\n0.499967 0.787857 0.743438 Cl\n0.499967 0.712143 0.243438 Cl\n0.999967 0.287857 0.756562 Cl\n0.088910 0.885487 0.291168 Cl\n0.588910 0.114513 0.708832 Cl\n0.588910 0.385487 0.208832 Cl\n0.088910 0.614513 0.791168 Cl\n0.500414 0.096349 0.278001 Cl\n0.000414 0.903651 0.721999 Cl\n0.000414 0.596349 0.221999 Cl\n0.500414 0.403651 0.778001 Cl\n",
"nsites": 84,
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"elements": [
"Zn",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zn",
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"volume": 2908.360729115054,
"volume_molar": 20.850663918556055,
"formula_full": "Zn12 N24 Cl48",
"formula_reduced": "Zn(NCl2)2",
"formula_anonymous": "AB2C4",
"energy": -285.46573667,
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"updated_at": "2021-11-28T01:36:59.108000Z",
"spacegroup": 33
},
{
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{
"id": "mp-530984",
"created_at": "2022-09-04T14:45:06.208255Z",
"structure_string": "Al44 Pb2 O68\n1.0\n11.306846 0.000000 0.000000\n0.000000 9.781944 0.000000\n0.000000 3.219286 11.448250\nAl Pb O\n44 2 68\ndirect\n0.000000 0.000000 0.000000 Al\n0.124440 0.343662 0.215588 Al\n0.000042 0.096491 0.216025 Al\n0.000676 0.350151 0.951056 Al\n0.001203 0.450136 0.649341 Al\n0.998797 0.549864 0.350659 Al\n0.376192 0.848031 0.205430 Al\n0.123808 0.848031 0.205430 Al\n0.250000 0.596782 0.209470 Al\n0.999324 0.649849 0.048944 Al\n0.250000 0.851312 0.947217 Al\n0.250000 0.499801 0.001269 Al\n0.999958 0.903509 0.783975 Al\n0.123450 0.654067 0.789222 Al\n0.250000 0.945551 0.647840 Al\n0.250000 0.050175 0.352152 Al\n0.375560 0.343662 0.215588 Al\n0.623450 0.345933 0.210778 Al\n0.499958 0.096491 0.216025 Al\n0.250000 0.151392 0.048403 Al\n0.499324 0.350151 0.951056 Al\n0.500000 0.000000 0.000000 Al\n0.250000 0.401266 0.788433 Al\n0.373140 0.153888 0.782962 Al\n0.126860 0.153888 0.782962 Al\n0.498797 0.450136 0.649341 Al\n0.501203 0.549864 0.350659 Al\n0.873140 0.846112 0.217038 Al\n0.626860 0.846112 0.217038 Al\n0.750000 0.598734 0.211567 Al\n0.500676 0.649849 0.048944 Al\n0.750000 0.848608 0.951597 Al\n0.750000 0.500199 0.998731 Al\n0.500042 0.903509 0.783975 Al\n0.376550 0.654067 0.789222 Al\n0.624440 0.656338 0.784412 Al\n0.750000 0.949825 0.647848 Al\n0.750000 0.054449 0.352160 Al\n0.876550 0.345933 0.210778 Al\n0.750000 0.148688 0.052783 Al\n0.750000 0.403218 0.790530 Al\n0.623808 0.151969 0.794570 Al\n0.876192 0.151969 0.794570 Al\n0.875560 0.656338 0.784412 Al\n0.250000 0.702469 0.469500 Pb\n0.750000 0.297531 0.530500 Pb\n0.997990 0.094210 0.718571 O\n0.132782 0.454921 0.902102 O\n0.997623 0.190407 0.901707 O\n0.250000 0.593584 0.717151 O\n0.125116 0.345051 0.713249 O\n0.000000 0.500000 0.500000 O\n0.129385 0.656860 0.294326 O\n0.999526 0.404853 0.286979 O\n0.250000 0.796514 0.109169 O\n0.002377 0.809593 0.098293 O\n0.132484 0.548073 0.099806 O\n0.382484 0.955886 0.900045 O\n0.117516 0.955886 0.900045 O\n0.250000 0.688781 0.901500 O\n0.998634 0.703605 0.889377 O\n0.502010 0.094210 0.718571 O\n0.250000 0.096133 0.706243 O\n0.124418 0.843390 0.712778 O\n0.375582 0.843390 0.712778 O\n0.250000 0.954563 0.498723 O\n0.374726 0.153546 0.290323 O\n0.125274 0.153546 0.290323 O\n0.250000 0.898144 0.289270 O\n0.498634 0.296395 0.110623 O\n0.250000 0.310487 0.099091 O\n0.380994 0.044824 0.098595 O\n0.119006 0.044824 0.098595 O\n0.632484 0.451927 0.900194 O\n0.367218 0.454921 0.902102 O\n0.502377 0.190407 0.901707 O\n0.250000 0.202552 0.888430 O\n0.750000 0.591971 0.718370 O\n0.499526 0.595147 0.713021 O\n0.629385 0.343140 0.705674 O\n0.374884 0.345051 0.713249 O\n0.500000 0.500000 0.500000 O\n0.370615 0.656860 0.294326 O\n0.625116 0.654949 0.286751 O\n0.500474 0.404853 0.286979 O\n0.250000 0.408029 0.281630 O\n0.750000 0.797448 0.111570 O\n0.497623 0.809593 0.098293 O\n0.367516 0.548073 0.099806 O\n0.632782 0.545079 0.097898 O\n0.880994 0.955176 0.901405 O\n0.619006 0.955176 0.901405 O\n0.750000 0.689513 0.900909 O\n0.501366 0.703605 0.889377 O\n0.750000 0.101856 0.710730 O\n0.625274 0.846454 0.709677 O\n0.874726 0.846454 0.709677 O\n0.750000 0.045437 0.501277 O\n0.624418 0.156610 0.287222 O\n0.875582 0.156610 0.287222 O\n0.750000 0.903867 0.293757 O\n0.497990 0.905790 0.281429 O\n0.001366 0.296395 0.110623 O\n0.750000 0.311219 0.098500 O\n0.617516 0.044114 0.099955 O\n0.882484 0.044114 0.099955 O\n0.867516 0.451927 0.900194 O\n0.750000 0.203486 0.890831 O\n0.000474 0.595147 0.713021 O\n0.870615 0.343140 0.705674 O\n0.874884 0.654949 0.286751 O\n0.750000 0.406416 0.282849 O\n0.867218 0.545079 0.097898 O\n0.002010 0.905790 0.281429 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
"Al",
"Pb",
"O"
],
"chemical_system": "Al-O-Pb",
"density": 3.527138106958141,
"density_atomic": 0.09003245596960506,
"volume": 1266.2100436145647,
"volume_molar": 6.6888553634847785,
"formula_full": "Al44 Pb2 O68",
"formula_reduced": "Al22PbO34",
"formula_anonymous": "AB22C34",
"energy": -890.50581822,
"energy_per_atom": -7.811454545789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.78981822,
"band_gap": 3.595,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.234000Z",
"spacegroup": 11
}
]
}