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{
"id": "mp-756609",
"created_at": "2022-09-04T14:40:27.917227Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n5.961671 0.000000 0.000000\n0.000000 4.900493 0.000000\n0.000000 0.073489 9.919276\nMn Fe P O\n1 3 4 16\ndirect\n0.000000 0.060333 0.281511 Mn\n0.000000 0.468092 0.773208 Fe\n0.500000 0.536609 0.223789 Fe\n0.500000 0.968336 0.727318 Fe\n0.500000 0.080643 0.403211 P\n0.500000 0.414849 0.902716 P\n0.000000 0.581001 0.099683 P\n0.000000 0.921297 0.596414 P\n0.500000 0.148387 0.552956 O\n0.300969 0.230103 0.328501 O\n0.699031 0.230103 0.328501 O\n0.000000 0.229250 0.617434 O\n0.000000 0.267371 0.119261 O\n0.298721 0.271950 0.827371 O\n0.701279 0.271950 0.827371 O\n0.500000 0.343705 0.052878 O\n0.000000 0.640133 0.947902 O\n0.795925 0.718617 0.171243 O\n0.204075 0.718617 0.171243 O\n0.500000 0.723355 0.880359 O\n0.500000 0.773711 0.380572 O\n0.799035 0.774812 0.670516 O\n0.200965 0.774812 0.670516 O\n0.000000 0.851967 0.445530 O\n",
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{
"id": "mp-1215039",
"created_at": "2022-09-04T14:40:27.927885Z",
"structure_string": "Ba4 Mn8 O16\n1.0\n-5.047623 -6.446381 0.000000\n-5.047623 6.446381 0.000000\n5.047623 0.000000 -8.383024\nBa Mn O\n4 8 16\ndirect\n0.625000 0.875000 0.750000 Ba\n0.125000 0.875000 0.750000 Ba\n0.125000 0.375000 0.250000 Ba\n0.125000 0.875000 0.250000 Ba\n0.493012 0.271043 0.787995 Mn\n0.294983 0.516953 0.787995 Mn\n0.728957 0.506988 0.212005 Mn\n0.756988 0.478957 0.712005 Mn\n0.483047 0.705017 0.212005 Mn\n0.955017 0.233047 0.712005 Mn\n0.521043 0.243012 0.287995 Mn\n0.766953 0.044983 0.287995 Mn\n0.495512 0.460402 0.230266 O\n0.734754 0.769864 0.230266 O\n0.539598 0.504488 0.769734 O\n0.754488 0.289598 0.269734 O\n0.230136 0.265246 0.769734 O\n0.515246 0.980136 0.269734 O\n0.710402 0.245512 0.730266 O\n0.019864 0.484754 0.730266 O\n0.474592 0.094598 0.856675 O\n0.382083 0.762077 0.856675 O\n0.905402 0.525408 0.143325 O\n0.775408 0.655402 0.643325 O\n0.237923 0.617917 0.143325 O\n0.867917 0.987923 0.643325 O\n0.344598 0.224592 0.356675 O\n0.012077 0.132083 0.356675 O\n",
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"elements": [
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"density_atomic": 0.051324466716904854,
"volume": 545.5487760728662,
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"formula_full": "Ba4 Mn8 O16",
"formula_reduced": "BaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -213.67985674,
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"updated_at": "2021-11-28T01:35:02.996000Z",
"spacegroup": 70
},
{
"id": "mp-1212085",
"created_at": "2022-09-04T14:40:27.931053Z",
"structure_string": "K4 Cu2 Cl8 O4\n1.0\n8.213646 0.000000 0.000000\n0.000000 8.213646 0.000000\n0.000000 0.000000 7.982065\nK Cu Cl O\n4 2 8 4\ndirect\n0.500000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.182286 0.182286 0.257168 Cl\n0.817714 0.817714 0.742832 Cl\n0.817714 0.817714 0.257168 Cl\n0.682286 0.317714 0.757168 Cl\n0.682286 0.317714 0.242832 Cl\n0.182286 0.182286 0.742832 Cl\n0.317714 0.682286 0.242832 Cl\n0.317714 0.682286 0.757168 Cl\n0.000000 0.000000 0.222482 O\n0.000000 0.000000 0.777518 O\n0.500000 0.500000 0.722482 O\n0.500000 0.500000 0.277518 O\n",
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"density_atomic": 0.03342606724605328,
"volume": 538.5018784142283,
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"formula_full": "K4 Cu2 Cl8 O4",
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"energy": -60.06278599,
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"updated_at": "2021-11-28T01:34:59.543000Z",
"spacegroup": 136
},
{
"id": "mp-758046",
"created_at": "2022-09-04T14:40:27.940084Z",
"structure_string": "Li4 Mn3 Co3 Ni2 O16\n1.0\n2.875777 4.963513 0.000000\n-2.875777 4.963513 0.000000\n0.000000 0.011053 9.555773\nLi Mn Co Ni O\n4 3 3 2 16\ndirect\n0.664307 0.664307 0.105241 Li\n0.004797 0.004797 0.001133 Li\n0.005770 0.005770 0.503903 Li\n0.330667 0.330667 0.609147 Li\n0.829818 0.829818 0.784302 Mn\n0.167687 0.661855 0.284645 Mn\n0.661855 0.167687 0.284645 Mn\n0.335868 0.830537 0.786669 Co\n0.830537 0.335868 0.786669 Co\n0.167954 0.167954 0.286580 Co\n0.667026 0.667026 0.511052 Ni\n0.334266 0.334266 0.009587 Ni\n0.318868 0.845918 0.391617 O\n0.516798 0.516798 0.675725 O\n0.665625 0.665625 0.891354 O\n0.000445 0.000445 0.689257 O\n0.000822 0.000822 0.187397 O\n0.845918 0.318868 0.391617 O\n0.511870 0.963937 0.670322 O\n0.963937 0.511870 0.670322 O\n0.159695 0.159695 0.887205 O\n0.842370 0.842370 0.396335 O\n0.033083 0.477688 0.170228 O\n0.477688 0.033083 0.170228 O\n0.333433 0.333433 0.392406 O\n0.162285 0.683542 0.893090 O\n0.482605 0.482605 0.168393 O\n0.683542 0.162285 0.893090 O\n",
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"density": 4.5212075584826845,
"density_atomic": 0.1026402831891709,
"volume": 272.79737672191214,
"volume_molar": 5.867229291350365,
"formula_full": "Li4 Mn3 Co3 Ni2 O16",
"formula_reduced": "Li4Mn3Co3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -191.51426372,
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"spacegroup": 8
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{
"id": "mp-1023500",
"created_at": "2022-09-04T14:40:27.941521Z",
"structure_string": "Y2 Mg12 Al2\n1.0\n5.092933 0.000000 0.000000\n0.000000 6.223482 0.000000\n0.000000 0.000000 11.773757\nY Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.178609 Y\n0.500000 0.000000 0.678609 Y\n0.500000 0.247901 0.425512 Mg\n0.500000 0.752099 0.425512 Mg\n0.000000 0.752025 0.077137 Mg\n0.000000 0.247975 0.077137 Mg\n0.000000 0.000000 0.316377 Mg\n0.000000 0.500000 0.339402 Mg\n0.500000 0.747901 0.925512 Mg\n0.500000 0.252099 0.925512 Mg\n0.000000 0.252025 0.577137 Mg\n0.000000 0.747975 0.577137 Mg\n0.000000 0.500000 0.816377 Mg\n0.000000 0.000000 0.839402 Mg\n0.500000 0.000000 0.160311 Al\n0.500000 0.500000 0.660311 Al\n",
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],
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"density": 2.329137901714288,
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"volume": 373.17837458998525,
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"formula_full": "Y2 Mg12 Al2",
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"updated_at": "2021-11-28T01:35:04.366000Z",
"spacegroup": 38
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{
"id": "mp-8483",
"created_at": "2022-09-04T14:40:28.026485Z",
"structure_string": "K4 S2 O6\n1.0\n3.017999 -5.227328 0.000000\n3.017999 5.227328 0.000000\n0.000000 0.000000 7.116591\nK S O\n4 2 6\ndirect\n0.333333 0.666667 0.677346 K\n0.666667 0.333333 0.322654 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.181291 S\n0.666667 0.333333 0.818709 S\n0.395740 0.197870 0.732255 O\n0.802130 0.197870 0.732255 O\n0.802130 0.604260 0.732255 O\n0.197870 0.395740 0.267745 O\n0.604260 0.802130 0.267745 O\n0.197870 0.802130 0.267745 O\n",
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"formula_full": "K4 S2 O6",
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"spacegroup": 164
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{
"id": "mp-755120",
"created_at": "2022-09-04T14:40:28.034617Z",
"structure_string": "Li4 Mn4 Sb2 O12\n1.0\n2.789335 -4.581736 0.000000\n2.789335 4.581736 0.000000\n0.000000 0.000000 10.291118\nLi Mn Sb O\n4 4 2 12\ndirect\n0.607204 0.107204 0.750000 Li\n0.892796 0.392796 0.250000 Li\n0.107204 0.607204 0.750000 Li\n0.392796 0.892796 0.250000 Li\n0.834263 0.165737 0.500000 Mn\n0.665737 0.334263 0.000000 Mn\n0.334263 0.665737 0.000000 Mn\n0.165737 0.834263 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.708693 0.044571 0.113815 O\n0.291307 0.955429 0.886185 O\n0.544571 0.208693 0.386185 O\n0.791307 0.455429 0.613815 O\n0.181774 0.181774 0.588717 O\n0.318226 0.318226 0.088717 O\n0.681774 0.681774 0.911283 O\n0.955429 0.291307 0.886185 O\n0.818226 0.818226 0.411283 O\n0.208693 0.544571 0.386185 O\n0.455429 0.791307 0.613815 O\n0.044571 0.708693 0.113815 O\n",
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{
"id": "mp-1220379",
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"structure_string": "Nb2 Rh4\n1.0\n2.817576 0.000000 0.000000\n0.000000 4.840372 0.000000\n0.000000 1.461116 6.784274\nNb Rh\n2 4\ndirect\n0.000000 0.233000 0.326487 Nb\n0.000000 0.767000 0.673513 Nb\n0.500000 0.730592 0.334702 Rh\n0.500000 0.269408 0.665298 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-540950",
"created_at": "2022-09-04T14:40:28.478854Z",
"structure_string": "Ba6 Sr2 Ta4 O18\n1.0\n3.075400 -5.326749 0.000000\n3.075400 5.326749 0.000000\n0.000000 0.000000 15.613890\nBa Sr Ta O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.119169 Ba\n0.666667 0.333333 0.619169 Ba\n0.666667 0.333333 0.880831 Ba\n0.333333 0.666667 0.380831 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.845521 Ta\n0.666667 0.333333 0.345521 Ta\n0.666667 0.333333 0.154479 Ta\n0.333333 0.666667 0.654479 Ta\n0.570466 0.045597 0.250000 O\n0.524869 0.570466 0.750000 O\n0.045597 0.475131 0.750000 O\n0.954403 0.524869 0.250000 O\n0.475131 0.429534 0.250000 O\n0.429534 0.954403 0.750000 O\n0.758758 0.644006 0.098125 O\n0.114751 0.758758 0.598125 O\n0.644006 0.885249 0.598125 O\n0.355994 0.114751 0.098125 O\n0.885249 0.241242 0.098125 O\n0.241242 0.355994 0.598125 O\n0.241242 0.355994 0.901875 O\n0.885249 0.241242 0.401875 O\n0.355994 0.114751 0.401875 O\n0.644006 0.885249 0.901875 O\n0.114751 0.758758 0.901875 O\n0.758758 0.644006 0.401875 O\n",
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{
"id": "mp-764417",
"created_at": "2022-09-04T14:40:28.558179Z",
"structure_string": "Fe14 O15\n1.0\n-3.436840 3.436840 6.487357\n3.436840 -3.436840 6.487357\n3.436840 3.436840 -6.487357\nFe O\n14 15\ndirect\n0.801214 0.385252 0.186466 Fe\n0.614748 0.801214 0.415962 Fe\n0.198786 0.614748 0.813534 Fe\n0.385252 0.198786 0.584038 Fe\n0.541376 0.929646 0.802500 Fe\n0.337538 0.337538 0.000000 Fe\n0.929646 0.127146 0.388269 Fe\n0.738876 0.541376 0.611731 Fe\n0.127146 0.738876 0.197500 Fe\n0.070354 0.872854 0.611731 Fe\n0.662462 0.662462 0.000000 Fe\n0.261124 0.458624 0.388269 Fe\n0.872854 0.261124 0.802500 Fe\n0.458624 0.070354 0.197500 Fe\n0.500000 0.500000 0.000000 O\n0.676387 0.111701 0.788088 O\n0.888299 0.676387 0.564687 O\n0.111701 0.323613 0.435313 O\n0.323613 0.888299 0.211912 O\n0.818312 0.818312 0.000000 O\n0.632192 0.240870 0.202027 O\n0.240870 0.038843 0.608678 O\n0.430165 0.632192 0.391322 O\n0.038843 0.430165 0.797973 O\n0.569835 0.367808 0.608678 O\n0.759130 0.961157 0.391322 O\n0.367808 0.759130 0.797973 O\n0.181688 0.181688 0.000000 O\n0.961157 0.569835 0.202027 O\n",
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"updated_at": "2021-11-28T01:35:03.051000Z",
"spacegroup": 87
},
{
"id": "mp-6362",
"created_at": "2022-09-04T14:40:28.559214Z",
"structure_string": "Sr4 Tb2 Ir2 O12\n1.0\n5.890886 0.000000 0.000000\n0.000000 5.833096 0.000000\n0.000000 5.769918 8.280822\nSr Tb Ir O\n4 2 2 12\ndirect\n0.463559 0.759419 0.249163 Sr\n0.963559 0.240581 0.250837 Sr\n0.036441 0.759419 0.749163 Sr\n0.536441 0.240581 0.750837 Sr\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.199727 0.232242 0.038232 O\n0.699727 0.767758 0.461768 O\n0.800273 0.767758 0.961768 O\n0.300273 0.232242 0.538232 O\n0.728554 0.156157 0.040274 O\n0.228554 0.843843 0.459726 O\n0.271446 0.843843 0.959726 O\n0.771446 0.156157 0.540274 O\n0.518546 0.307908 0.265794 O\n0.018546 0.692092 0.234206 O\n0.481454 0.692092 0.734206 O\n0.981454 0.307908 0.765794 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Tb",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr-Tb",
"density": 7.264080650669636,
"density_atomic": 0.07028729079429911,
"volume": 284.54646315123256,
"volume_molar": 8.567894269284379,
"formula_full": "Sr4 Tb2 Ir2 O12",
"formula_reduced": "Sr2TbIrO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:00.077000Z",
"spacegroup": 14
},
{
"id": "mp-862716",
"created_at": "2022-09-04T14:40:28.561857Z",
"structure_string": "Li1 Ag3\n1.0\n-2.049541 2.049541 4.135616\n2.049541 -2.049541 4.135616\n2.049541 2.049541 -4.135616\nLi Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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"nelements": 2,
"elements": [
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"Ag"
],
"chemical_system": "Ag-Li",
"density": 7.898908055833461,
"density_atomic": 0.057563417790423656,
"volume": 69.48857718218126,
"volume_molar": 10.461749825080492,
"formula_full": "Li1 Ag3",
"formula_reduced": "LiAg3",
"formula_anonymous": "AB3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.806000Z",
"spacegroup": 139
}
]
}