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{
"id": "mp-1195536",
"created_at": "2022-09-04T14:43:58.104457Z",
"structure_string": "Cs4 Li20 Mn4 P16 O56\n1.0\n5.172445 0.000000 0.000000\n0.000000 12.730038 0.000000\n0.000000 0.000000 19.993657\nCs Li Mn P O\n4 20 4 16 56\ndirect\n0.000000 0.750000 0.806731 Cs\n0.500000 0.250000 0.693269 Cs\n0.000000 0.250000 0.193269 Cs\n0.500000 0.750000 0.306731 Cs\n0.966343 0.998854 0.699775 Li\n0.533657 0.498854 0.800225 Li\n0.466343 0.001146 0.800225 Li\n0.033657 0.501146 0.699775 Li\n0.033657 0.001146 0.300225 Li\n0.466343 0.501146 0.199775 Li\n0.533657 0.998854 0.199775 Li\n0.966343 0.498854 0.300225 Li\n0.977458 0.899395 0.590833 Li\n0.522542 0.399395 0.909167 Li\n0.477458 0.100605 0.909167 Li\n0.022542 0.600605 0.590833 Li\n0.022542 0.100605 0.409167 Li\n0.477458 0.600605 0.090833 Li\n0.522542 0.899395 0.090833 Li\n0.977458 0.399395 0.409167 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.750000 0.025508 Mn\n0.500000 0.250000 0.474492 Mn\n0.000000 0.250000 0.974492 Mn\n0.500000 0.750000 0.525508 Mn\n0.482612 0.635393 0.945049 P\n0.017388 0.135393 0.554951 P\n0.982612 0.364607 0.554951 P\n0.517388 0.864607 0.945049 P\n0.517388 0.364607 0.054951 P\n0.982612 0.864607 0.445049 P\n0.017388 0.635393 0.445049 P\n0.482612 0.135393 0.054951 P\n0.481034 0.865139 0.674992 P\n0.018966 0.365139 0.825008 P\n0.981034 0.134861 0.825008 P\n0.518966 0.634861 0.674992 P\n0.518966 0.134861 0.325008 P\n0.981034 0.634861 0.174992 P\n0.018966 0.865139 0.174992 P\n0.481034 0.365139 0.325008 P\n0.658740 0.642207 0.007497 O\n0.841260 0.142207 0.492503 O\n0.158740 0.357793 0.492503 O\n0.341260 0.857793 0.007497 O\n0.341260 0.357793 0.992503 O\n0.158740 0.857793 0.507497 O\n0.841260 0.642207 0.507497 O\n0.658740 0.142207 0.992503 O\n0.196387 0.623335 0.965130 O\n0.303613 0.123335 0.534870 O\n0.696387 0.376665 0.534870 O\n0.803613 0.876665 0.965130 O\n0.803613 0.376665 0.034870 O\n0.696387 0.876665 0.465130 O\n0.303613 0.623335 0.465130 O\n0.196387 0.123335 0.034870 O\n0.191710 0.886374 0.669689 O\n0.308290 0.386374 0.830311 O\n0.691710 0.113626 0.830311 O\n0.808290 0.613626 0.669689 O\n0.808290 0.113626 0.330311 O\n0.691710 0.613626 0.169689 O\n0.308290 0.886374 0.169689 O\n0.191710 0.386374 0.330311 O\n0.883007 0.854717 0.106718 O\n0.616993 0.354717 0.393282 O\n0.383007 0.145283 0.393282 O\n0.116993 0.645283 0.106718 O\n0.116993 0.145283 0.893282 O\n0.383007 0.645283 0.606718 O\n0.616993 0.854717 0.606718 O\n0.883007 0.354717 0.893282 O\n0.124769 0.061758 0.777168 O\n0.375231 0.561758 0.722832 O\n0.624769 0.938242 0.722832 O\n0.875231 0.438242 0.777168 O\n0.875231 0.938242 0.222832 O\n0.624769 0.438242 0.277168 O\n0.375231 0.061758 0.277168 O\n0.124769 0.561758 0.222832 O\n0.500000 0.750000 0.907026 O\n0.000000 0.250000 0.592974 O\n0.500000 0.250000 0.092974 O\n0.000000 0.750000 0.407026 O\n0.575084 0.556990 0.893336 O\n0.924916 0.056990 0.606664 O\n0.075084 0.443010 0.606664 O\n0.424916 0.943010 0.893336 O\n0.424916 0.443010 0.106664 O\n0.075084 0.943010 0.393336 O\n0.924916 0.556990 0.393336 O\n0.575084 0.056990 0.106664 O\n0.500000 0.750000 0.712216 O\n0.000000 0.250000 0.787784 O\n0.500000 0.250000 0.287784 O\n0.000000 0.750000 0.212216 O\n",
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"elements": [
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"Li",
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],
"chemical_system": "Cs-Li-Mn-O-P",
"density": 2.878044766457958,
"density_atomic": 0.0759595146711161,
"volume": 1316.4907705502415,
"volume_molar": 7.928092729494417,
"formula_full": "Cs4 Li20 Mn4 P16 O56",
"formula_reduced": "CsLi5Mn(P2O7)2",
"formula_anonymous": "ABC4D5E14",
"energy": -702.9005538,
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"energy_uncorrected": -657.7565538,
"band_gap": 3.959,
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"updated_at": "2021-11-28T01:36:18.739000Z",
"spacegroup": 60
},
{
"id": "mp-771905",
"created_at": "2022-09-04T14:43:58.116329Z",
"structure_string": "Mn6 P18 O54\n1.0\n9.746483 6.603083 0.000000\n-9.746483 6.603083 0.000000\n0.000000 5.476495 7.688808\nMn P O\n6 18 54\ndirect\n0.583484 0.073736 0.460985 Mn\n0.260857 0.437928 0.423747 Mn\n0.073736 0.583484 0.960985 Mn\n0.437928 0.260857 0.923747 Mn\n0.926108 0.766677 0.428918 Mn\n0.766677 0.926108 0.928918 Mn\n0.094737 0.133626 0.150781 P\n0.056332 0.329164 0.276448 P\n0.394779 0.995150 0.281527 P\n0.133626 0.094737 0.650781 P\n0.843790 0.114548 0.113047 P\n0.329164 0.056332 0.776448 P\n0.169557 0.780599 0.121682 P\n0.522134 0.465617 0.085485 P\n0.995150 0.394779 0.781527 P\n0.717490 0.427484 0.217401 P\n0.408510 0.779599 0.177451 P\n0.114548 0.843790 0.613047 P\n0.780599 0.169557 0.621682 P\n0.465617 0.522134 0.585485 P\n0.739631 0.679792 0.251537 P\n0.427484 0.717490 0.717401 P\n0.779599 0.408510 0.677451 P\n0.679792 0.739631 0.751537 P\n0.012454 0.388567 0.153765 O\n0.118519 0.241524 0.223521 O\n0.363420 0.075538 0.158748 O\n0.076454 0.651462 0.121160 O\n0.431272 0.359560 0.052139 O\n0.162770 0.436637 0.293335 O\n0.191815 0.235341 0.497447 O\n0.507791 0.084334 0.308774 O\n0.388567 0.012454 0.653765 O\n0.241524 0.118519 0.723521 O\n0.075538 0.363420 0.658748 O\n0.768154 0.101076 0.284236 O\n0.447819 0.507065 0.198822 O\n0.103733 0.778730 0.288887 O\n0.599128 0.399559 0.161807 O\n0.320857 0.802138 0.079786 O\n0.003040 0.155517 0.061141 O\n0.314205 0.640475 0.348423 O\n0.016908 0.988044 0.301322 O\n0.669346 0.288237 0.362771 O\n0.651462 0.076454 0.621160 O\n0.359560 0.431272 0.552139 O\n0.436637 0.162770 0.793335 O\n0.235341 0.191815 0.997447 O\n0.084334 0.507791 0.808774 O\n0.543221 0.811386 0.044498 O\n0.859514 0.510259 0.055981 O\n0.701620 0.521116 0.307510 O\n0.252457 0.870887 0.463318 O\n0.919571 0.206694 0.464979 O\n0.448808 0.905181 0.219837 O\n0.101076 0.768154 0.784236 O\n0.747775 0.746194 0.080055 O\n0.507065 0.447819 0.698822 O\n0.778730 0.103733 0.788887 O\n0.399559 0.599128 0.661807 O\n0.604108 0.654790 0.402099 O\n0.802138 0.320857 0.579786 O\n0.155517 0.003040 0.561141 O\n0.640475 0.314205 0.848423 O\n0.988044 0.016908 0.801322 O\n0.288237 0.669346 0.862771 O\n0.811386 0.543221 0.544498 O\n0.769754 0.986325 0.098264 O\n0.871279 0.764729 0.253961 O\n0.510259 0.859514 0.555981 O\n0.521116 0.701620 0.807511 O\n0.870887 0.252457 0.963318 O\n0.206694 0.919571 0.964979 O\n0.905181 0.448808 0.719837 O\n0.746194 0.747775 0.580055 O\n0.654790 0.604108 0.902099 O\n0.986325 0.769754 0.598264 O\n0.764729 0.871279 0.753961 O\n",
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"elements": [
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],
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"density": 2.938205702828091,
"density_atomic": 0.07881536750483013,
"volume": 989.654714167511,
"volume_molar": 7.640820503223484,
"formula_full": "Mn6 P18 O54",
"formula_reduced": "Mn(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -615.70429718,
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"spacegroup": 9
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{
"id": "mp-736931",
"created_at": "2022-09-04T14:43:58.117691Z",
"structure_string": "Ga1 W12 O40\n1.0\n12.687594 8.974047 0.000000\n-12.687594 8.974047 0.000000\n0.000000 8.937749 12.641598\nGa W O\n1 12 40\ndirect\n0.306306 0.306306 0.558104 Ga\n0.161134 0.022284 0.708466 W\n0.022284 0.161134 0.708466 W\n0.155841 0.155841 0.846632 W\n0.307280 0.172150 0.408042 W\n0.172150 0.307280 0.408042 W\n0.442048 0.442048 0.272761 W\n0.458050 0.172388 0.557328 W\n0.172388 0.458050 0.557328 W\n0.455326 0.305159 0.694842 W\n0.305159 0.455326 0.694842 W\n0.592116 0.443073 0.422339 W\n0.443073 0.592116 0.422339 W\n0.106997 0.887107 0.758469 O\n0.887107 0.106997 0.758469 O\n0.105954 0.105954 0.981796 O\n0.307629 0.087189 0.358166 O\n0.087189 0.307629 0.358166 O\n0.527085 0.527085 0.137498 O\n0.511504 0.090817 0.552941 O\n0.090817 0.511504 0.552941 O\n0.506260 0.306790 0.778920 O\n0.306790 0.506260 0.778920 O\n0.726475 0.529232 0.337256 O\n0.529232 0.726475 0.337256 O\n0.410127 0.179853 0.455285 O\n0.179853 0.410127 0.455285 O\n0.586180 0.308381 0.448273 O\n0.308381 0.586180 0.448273 O\n0.308880 0.072492 0.663348 O\n0.072492 0.308880 0.663348 O\n0.537551 0.537551 0.430507 O\n0.408040 0.408040 0.685824 O\n0.033130 0.033130 0.726805 O\n0.138565 0.028457 0.838398 O\n0.028457 0.138565 0.838398 O\n0.583751 0.416356 0.558871 O\n0.416356 0.583751 0.558871 O\n0.205673 0.076153 0.558825 O\n0.076153 0.205673 0.558825 O\n0.305897 0.202791 0.792426 O\n0.202792 0.305897 0.792426 O\n0.538214 0.435271 0.326432 O\n0.435271 0.538214 0.326432 O\n0.416657 0.307050 0.278436 O\n0.307050 0.416657 0.278436 O\n0.478154 0.198288 0.667067 O\n0.198288 0.478154 0.667067 O\n0.198104 0.198104 0.388633 O\n0.188612 0.188612 0.675075 O\n0.309002 0.309002 0.438832 O\n0.421903 0.303872 0.560487 O\n0.303872 0.421903 0.560487 O\n",
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"formula_full": "Ga1 W12 O40",
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"updated_at": "2021-11-28T01:36:22.058000Z",
"spacegroup": 8
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{
"id": "mp-13237",
"created_at": "2022-09-04T14:43:58.293051Z",
"structure_string": "Dy10 Si6 B2\n1.0\n4.276255 -7.406690 0.000000\n4.276255 7.406690 0.000000\n0.000000 0.000000 6.336551\nDy Si B\n10 6 2\ndirect\n0.760198 0.760198 0.250000 Dy\n0.760198 0.000000 0.750000 Dy\n0.000000 0.239802 0.250000 Dy\n0.000000 0.760198 0.750000 Dy\n0.239802 0.239802 0.750000 Dy\n0.239802 0.000000 0.250000 Dy\n0.666667 0.333333 0.000000 Dy\n0.333333 0.666667 0.500000 Dy\n0.333333 0.666667 0.000000 Dy\n0.666667 0.333333 0.500000 Dy\n0.398985 0.000000 0.750000 Si\n0.398985 0.398985 0.250000 Si\n0.000000 0.601015 0.250000 Si\n0.000000 0.398985 0.750000 Si\n0.601015 0.601015 0.750000 Si\n0.601015 0.000000 0.250000 Si\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
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"formula_full": "Dy10 Si6 B2",
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{
"id": "mp-676724",
"created_at": "2022-09-04T14:43:58.118741Z",
"structure_string": "Ca2 Al12 Te20\n1.0\n9.869672 0.000000 0.000000\n0.132995 10.796777 0.000000\n0.545341 0.562704 11.605381\nCa Al Te\n2 12 20\ndirect\n0.554742 0.889990 0.829436 Ca\n0.820361 0.409583 0.056621 Ca\n0.437712 0.219809 0.042270 Al\n0.265702 0.963388 0.219764 Al\n0.799984 0.127260 0.567188 Al\n0.826138 0.388074 0.413741 Al\n0.704459 0.826997 0.502661 Al\n0.805779 0.037082 0.212720 Al\n0.945135 0.504150 0.665562 Al\n0.839378 0.722417 0.686385 Al\n0.911433 0.709993 0.152602 Al\n0.974445 0.749980 0.472084 Al\n0.013276 0.831175 0.895131 Al\n0.231489 0.550893 0.940236 Al\n0.069956 0.383910 0.840881 Te\n0.031052 0.936486 0.099885 Te\n0.095273 0.532055 0.145792 Te\n0.222607 0.740055 0.788354 Te\n0.188892 0.885308 0.433715 Te\n0.245007 0.238364 0.708772 Te\n0.311164 0.196678 0.241453 Te\n0.319311 0.069602 0.897079 Te\n0.470724 0.448153 0.953968 Te\n0.419916 0.841554 0.080244 Te\n0.580980 0.672957 0.650935 Te\n0.566493 0.032149 0.536058 Te\n0.666446 0.484988 0.270057 Te\n0.732125 0.350170 0.637339 Te\n0.701532 0.146452 0.030854 Te\n0.792811 0.688481 0.949172 Te\n0.703847 0.811179 0.273947 Te\n0.863187 0.964364 0.747025 Te\n0.058426 0.509768 0.454007 Te\n0.943318 0.161035 0.370260 Te\n",
"nsites": 34,
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"formula_full": "Ca2 Al12 Te20",
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{
"id": "mp-1218237",
"created_at": "2022-09-04T14:43:58.169437Z",
"structure_string": "Sr1 La1 Fe2 O6\n1.0\n2.793637 1.612025 4.504126\n-2.792566 1.612181 4.503405\n0.000671 -3.225351 4.504176\nSr La Fe O\n1 1 2 6\ndirect\n0.249996 0.250000 0.250003 Sr\n0.750010 0.749997 0.749992 La\n0.500168 0.500160 0.500171 Fe\n0.999829 0.999841 0.999831 Fe\n0.706548 0.793450 0.249999 O\n0.793463 0.249999 0.706540 O\n0.250002 0.706546 0.793454 O\n0.189517 0.750001 0.310481 O\n0.750001 0.310466 0.189531 O\n0.310465 0.189540 0.749999 O\n",
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"formula_full": "Sr1 La1 Fe2 O6",
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{
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