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{
"id": "mp-861985",
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{
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{
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"structure_string": "Mn6 Te2 P4 Pb6 O28\n1.0\n-4.324244 -7.489952 -0.000261\n-4.324559 7.490133 -0.000180\n-0.000551 -0.000060 -10.832401\nMn Te P Pb O\n6 2 4 6 28\ndirect\n0.251305 0.999698 0.749791 Mn\n0.000009 0.251358 0.249965 Mn\n0.999938 0.251487 0.750120 Mn\n0.748419 0.748425 0.249924 Mn\n0.748634 0.748653 0.749808 Mn\n0.251755 0.000313 0.250245 Mn\n0.000031 0.999968 0.000004 Te\n0.999984 0.000018 0.499975 Te\n0.333300 0.666644 0.280165 P\n0.333399 0.666692 0.780165 P\n0.666725 0.333346 0.219851 P\n0.666609 0.333336 0.719864 P\n0.396904 0.396883 0.999903 Pb\n0.396925 0.396926 0.500080 Pb\n0.603048 0.999987 0.500018 Pb\n0.603058 0.999971 0.999999 Pb\n0.000005 0.603129 0.000079 Pb\n0.999973 0.603039 0.499915 Pb\n0.333391 0.666733 0.138133 O\n0.333383 0.666731 0.638105 O\n0.666599 0.333304 0.361908 O\n0.666609 0.333308 0.861892 O\n0.731730 0.523995 0.164804 O\n0.731622 0.524029 0.664854 O\n0.476062 0.207684 0.164858 O\n0.475959 0.207650 0.664835 O\n0.792399 0.268319 0.164916 O\n0.792336 0.268373 0.664850 O\n0.268334 0.792333 0.335208 O\n0.268375 0.792354 0.835137 O\n0.207584 0.475944 0.335148 O\n0.207740 0.476025 0.835197 O\n0.523980 0.731631 0.335191 O\n0.524103 0.731699 0.835110 O\n0.085541 0.873795 0.104219 O\n0.085394 0.873495 0.603901 O\n0.126306 0.211896 0.103940 O\n0.126266 0.211675 0.604195 O\n0.788141 0.914502 0.104035 O\n0.788075 0.914361 0.603956 O\n0.914576 0.788294 0.395817 O\n0.914394 0.788124 0.896015 O\n0.211932 0.126461 0.396065 O\n0.211739 0.126221 0.895810 O\n0.873769 0.085707 0.396021 O\n0.873640 0.085488 0.896012 O\n",
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"formula_full": "Mn6 Te2 P4 Pb6 O28",
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{
"id": "mp-1219263",
"created_at": "2022-09-04T14:40:11.134968Z",
"structure_string": "Sm12 Al6 Fe22\n1.0\n8.037015 0.000000 0.000000\n0.000000 8.037015 0.000000\n4.018508 4.018508 11.581712\nSm Al Fe\n12 6 22\ndirect\n0.351314 0.851314 0.630813 Sm\n0.017873 0.517873 0.630813 Sm\n0.517873 0.351314 0.630813 Sm\n0.851314 0.017873 0.630813 Sm\n0.640655 0.140655 0.379751 Sm\n0.979594 0.479594 0.379751 Sm\n0.479594 0.640655 0.379751 Sm\n0.140655 0.979594 0.379751 Sm\n0.394960 0.394960 0.210081 Sm\n0.894960 0.894960 0.210081 Sm\n0.604945 0.604945 0.790111 Sm\n0.104945 0.104945 0.790111 Sm\n0.750116 0.750116 0.499769 Al\n0.250116 0.250116 0.499769 Al\n0.525129 0.025129 0.189051 Al\n0.285820 0.785820 0.189051 Al\n0.785820 0.525129 0.189051 Al\n0.025129 0.285820 0.189051 Al\n0.238754 0.738754 0.880254 Fe\n0.880992 0.380992 0.880254 Fe\n0.380992 0.238754 0.880254 Fe\n0.738754 0.880992 0.880254 Fe\n0.767487 0.267487 0.114649 Fe\n0.117864 0.617864 0.114649 Fe\n0.617864 0.767487 0.114649 Fe\n0.267487 0.117864 0.114649 Fe\n0.710319 0.569397 0.998694 Fe\n0.290987 0.431909 0.998694 Fe\n0.790987 0.069397 0.998694 Fe\n0.210319 0.931909 0.998694 Fe\n0.569397 0.290987 0.998694 Fe\n0.431909 0.710319 0.998694 Fe\n0.069397 0.210319 0.998694 Fe\n0.931909 0.790987 0.998694 Fe\n0.001298 0.501298 0.997404 Fe\n0.501298 0.001298 0.997404 Fe\n0.482103 0.982103 0.809411 Fe\n0.708487 0.208487 0.809411 Fe\n0.208487 0.482103 0.809411 Fe\n0.982103 0.708487 0.809411 Fe\n",
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"volume": 748.1045893369142,
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"formula_full": "Sm12 Al6 Fe22",
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{
"id": "mp-1094119",
"created_at": "2022-09-04T14:40:11.142796Z",
"structure_string": "Na4 Ge5 O12\n1.0\n2.632879 -4.560279 0.000000\n2.632879 4.560279 0.000000\n0.000000 0.000000 9.416942\nNa Ge O\n4 5 12\ndirect\n0.000000 0.000000 0.310519 Na\n0.333333 0.666667 0.096372 Na\n0.666667 0.333333 0.903628 Na\n0.000000 0.000000 0.689481 Na\n0.666667 0.333333 0.211875 Ge\n0.666667 0.333333 0.523426 Ge\n0.333333 0.666667 0.476574 Ge\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.788125 Ge\n0.918786 0.672381 0.124022 O\n0.327619 0.246406 0.124022 O\n0.753594 0.081214 0.124022 O\n0.603074 0.578724 0.385358 O\n0.421276 0.024350 0.385358 O\n0.975650 0.396926 0.385358 O\n0.672381 0.753594 0.875978 O\n0.246406 0.918786 0.875978 O\n0.081214 0.327619 0.875978 O\n0.396926 0.421276 0.614642 O\n0.578724 0.975650 0.614642 O\n0.024350 0.603074 0.614642 O\n",
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{
"id": "mp-1110710",
"created_at": "2022-09-04T14:40:11.151734Z",
"structure_string": "Rb2 Li1 Nd1 Br6\n1.0\n0.000000 5.631595 5.631595\n5.631595 0.000000 5.631595\n5.631595 5.631595 0.000000\nRb Li Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.744284 0.255716 0.255716 Br\n0.255716 0.255716 0.744284 Br\n0.255716 0.744284 0.744284 Br\n0.255716 0.744284 0.255716 Br\n0.744284 0.255716 0.744284 Br\n0.744284 0.744284 0.255716 Br\n",
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{
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{
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"structure_string": "V6 H2 Pb10 O26\n1.0\n5.180601 -8.973063 0.000000\n5.180601 8.973063 0.000000\n0.000000 0.000000 7.563354\nV H Pb O\n6 2 10 26\ndirect\n0.399339 0.369434 0.743980 V\n0.630566 0.029905 0.743980 V\n0.970095 0.600661 0.743980 V\n0.600661 0.630566 0.243980 V\n0.369434 0.970095 0.243980 V\n0.029905 0.399339 0.243980 V\n0.000000 0.000000 0.936409 H\n0.000000 0.000000 0.436409 H\n0.333333 0.666667 0.499288 Pb\n0.666667 0.333333 0.483334 Pb\n0.666667 0.333333 0.999288 Pb\n0.333333 0.666667 0.983334 Pb\n0.251288 0.007414 0.750473 Pb\n0.992586 0.243874 0.750473 Pb\n0.756126 0.748712 0.750473 Pb\n0.748712 0.992586 0.250473 Pb\n0.007414 0.756126 0.250473 Pb\n0.243874 0.251288 0.250473 Pb\n0.327239 0.490704 0.747140 O\n0.509296 0.836535 0.747140 O\n0.163465 0.672761 0.747140 O\n0.672761 0.509296 0.247140 O\n0.490704 0.163465 0.247140 O\n0.836535 0.327239 0.247140 O\n0.595129 0.470277 0.740830 O\n0.529723 0.124852 0.740830 O\n0.875148 0.404871 0.740830 O\n0.404871 0.529723 0.240830 O\n0.470277 0.875148 0.240830 O\n0.124852 0.595129 0.240830 O\n0.336925 0.250003 0.561937 O\n0.749997 0.086922 0.561937 O\n0.913078 0.663075 0.561937 O\n0.653882 0.750315 0.425522 O\n0.249685 0.903567 0.425522 O\n0.096433 0.346118 0.425522 O\n0.663075 0.749997 0.061937 O\n0.250003 0.913078 0.061937 O\n0.086922 0.336925 0.061937 O\n0.346118 0.249685 0.925522 O\n0.750315 0.096433 0.925522 O\n0.903567 0.653882 0.925522 O\n0.000000 0.000000 0.807414 O\n0.000000 0.000000 0.307414 O\n",
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{
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{
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"structure_string": "Sr18 Tm2 V14 O56\n1.0\n13.789588 -5.685513 0.000000\n13.789588 5.685513 0.000000\n11.445425 0.000000 9.564521\nSr Tm V O\n18 2 14 56\ndirect\n0.422549 0.846530 0.432925 Sr\n0.947464 0.546570 0.530335 Sr\n0.592139 0.146874 0.564302 Sr\n0.530335 0.947464 0.546570 Sr\n0.046570 0.447464 0.030335 Sr\n0.030335 0.046570 0.447464 Sr\n0.846530 0.432925 0.422549 Sr\n0.564302 0.592139 0.146874 Sr\n0.432925 0.422549 0.846530 Sr\n0.346530 0.922549 0.932925 Sr\n0.064302 0.646874 0.092139 Sr\n0.146874 0.564302 0.592139 Sr\n0.922549 0.932925 0.346530 Sr\n0.932925 0.346530 0.922549 Sr\n0.546570 0.530335 0.947464 Sr\n0.092139 0.064302 0.646874 Sr\n0.447464 0.030335 0.046570 Sr\n0.646874 0.092139 0.064302 Sr\n0.500070 0.500070 0.500070 Tm\n0.000070 0.000070 0.000070 Tm\n0.191669 0.679592 0.223232 V\n0.813004 0.311420 0.280136 V\n0.223232 0.191669 0.679592 V\n0.229518 0.229518 0.229518 V\n0.723232 0.179592 0.691669 V\n0.179592 0.691669 0.723232 V\n0.691669 0.723232 0.179592 V\n0.729518 0.729518 0.729518 V\n0.311420 0.280136 0.813004 V\n0.811420 0.313004 0.780136 V\n0.780136 0.811420 0.313004 V\n0.280136 0.813004 0.311420 V\n0.679592 0.223232 0.191669 V\n0.313004 0.780136 0.811420 V\n0.726382 0.896397 0.600865 O\n0.232951 0.142458 0.597959 O\n0.122933 0.119861 0.864366 O\n0.392722 0.106320 0.663204 O\n0.313051 0.893078 0.323618 O\n0.857619 0.404837 0.101571 O\n0.364366 0.619861 0.622933 O\n0.663204 0.392722 0.106320 O\n0.904837 0.357619 0.601571 O\n0.129120 0.869050 0.888280 O\n0.686283 0.686283 0.686283 O\n0.323618 0.313051 0.893078 O\n0.635718 0.365042 0.845513 O\n0.888280 0.129120 0.869050 O\n0.101571 0.857619 0.404837 O\n0.732951 0.097959 0.642458 O\n0.141489 0.371465 0.625209 O\n0.371465 0.625209 0.141489 O\n0.404837 0.101571 0.857619 O\n0.896397 0.600865 0.726382 O\n0.823618 0.393078 0.813051 O\n0.125209 0.871465 0.641489 O\n0.641489 0.125209 0.871465 O\n0.893078 0.323618 0.313051 O\n0.100865 0.396397 0.226382 O\n0.606320 0.892722 0.163204 O\n0.396397 0.226382 0.100865 O\n0.365042 0.845513 0.635718 O\n0.625209 0.141489 0.371465 O\n0.393078 0.813051 0.823618 O\n0.619861 0.622933 0.364366 O\n0.813051 0.823618 0.393078 O\n0.119861 0.864366 0.122933 O\n0.642458 0.732951 0.097959 O\n0.186283 0.186283 0.186283 O\n0.226382 0.100865 0.396397 O\n0.892722 0.163204 0.606320 O\n0.865042 0.135718 0.345513 O\n0.097959 0.642458 0.732951 O\n0.871465 0.641489 0.125209 O\n0.369050 0.629120 0.388280 O\n0.864366 0.122933 0.119861 O\n0.629120 0.388280 0.369050 O\n0.597959 0.232951 0.142458 O\n0.142458 0.597959 0.232951 O\n0.135718 0.345513 0.865042 O\n0.622933 0.364366 0.619861 O\n0.388280 0.369050 0.629120 O\n0.106320 0.663204 0.392722 O\n0.869050 0.888280 0.129120 O\n0.601571 0.904837 0.357619 O\n0.845513 0.635718 0.365042 O\n0.357619 0.601571 0.904837 O\n0.600865 0.726382 0.896397 O\n0.163204 0.606320 0.892722 O\n0.345513 0.865042 0.135718 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"Tm",
"V",
"O"
],
"chemical_system": "O-Sr-Tm-V",
"density": 3.902047001137704,
"density_atomic": 0.06001065142940852,
"volume": 1499.7337615284584,
"volume_molar": 10.035119793831832,
"formula_full": "Sr18 Tm2 V14 O56",
"formula_reduced": "Sr9TmV7O28",
"formula_anonymous": "AB7C9D28",
"energy": -720.37611505,
"energy_per_atom": -8.004179056111111,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.10411505,
"band_gap": 3.4802000000000004,
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"total_magnetization": 0.1150234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.259000Z",
"spacegroup": 161
},
{
"id": "mp-1199544",
"created_at": "2022-09-04T14:40:11.143960Z",
"structure_string": "Er10 Co8 Si28\n1.0\n7.824924 0.000000 0.000000\n0.000000 7.747979 0.000000\n0.000000 1.896202 12.192686\nEr Co Si\n10 8 28\ndirect\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n0.251658 0.158084 0.864704 Er\n0.751658 0.341916 0.135296 Er\n0.748342 0.841916 0.135296 Er\n0.248342 0.658084 0.864704 Er\n0.249100 0.839469 0.135105 Er\n0.749100 0.660531 0.864895 Er\n0.750900 0.160531 0.864895 Er\n0.250900 0.339469 0.135105 Er\n0.372489 0.871235 0.499567 Co\n0.872489 0.628765 0.500433 Co\n0.627511 0.128765 0.500433 Co\n0.127511 0.371235 0.499567 Co\n0.999894 0.938720 0.749288 Co\n0.499894 0.561280 0.250712 Co\n0.000106 0.061280 0.250712 Co\n0.500106 0.438720 0.749288 Co\n0.666044 0.834601 0.499880 Si\n0.166044 0.665399 0.500120 Si\n0.333956 0.165399 0.500120 Si\n0.833956 0.334601 0.499880 Si\n0.499630 0.888216 0.940982 Si\n0.999630 0.611784 0.059018 Si\n0.500370 0.111784 0.059018 Si\n0.000370 0.388216 0.940982 Si\n0.994417 0.768852 0.322701 Si\n0.494417 0.731148 0.677299 Si\n0.005583 0.231148 0.677299 Si\n0.505583 0.268852 0.322701 Si\n0.994297 0.682049 0.677960 Si\n0.494297 0.817951 0.322040 Si\n0.005703 0.317951 0.322040 Si\n0.505703 0.182049 0.677960 Si\n0.273725 0.949650 0.677398 Si\n0.773725 0.550350 0.322602 Si\n0.726275 0.050350 0.322602 Si\n0.226275 0.449650 0.677398 Si\n0.726155 0.961597 0.677206 Si\n0.226155 0.538403 0.322794 Si\n0.273845 0.038403 0.322794 Si\n0.773845 0.461597 0.677206 Si\n0.000249 0.890091 0.939579 Si\n0.500249 0.609909 0.060421 Si\n0.999751 0.109909 0.060421 Si\n0.499751 0.390091 0.939579 Si\n",
"nsites": 46,
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"elements": [
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"Co",
"Si"
],
"chemical_system": "Co-Er-Si",
"density": 6.582871770477262,
"density_atomic": 0.062228578312231234,
"volume": 739.2102028941669,
"volume_molar": 9.677451941427897,
"formula_full": "Er10 Co8 Si28",
"formula_reduced": "Er5(Co2Si7)2",
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"updated_at": "2021-11-28T01:34:54.651000Z",
"spacegroup": 14
},
{
"id": "mp-1283659",
"created_at": "2022-09-04T14:40:11.150658Z",
"structure_string": "Sr4 Mn2 Ga2 O10\n1.0\n5.218256 0.010213 -1.642332\n-0.539255 5.338071 -1.747954\n-0.045580 -0.082962 8.967846\nSr Mn Ga O\n4 2 2 10\ndirect\n0.109736 0.596048 0.222363 Sr\n0.611193 0.130333 0.222932 Sr\n0.887129 0.403642 0.777577 Sr\n0.388236 0.869567 0.777080 Sr\n0.994936 0.999734 0.999865 Mn\n0.494831 0.500009 0.999919 Mn\n0.285837 0.181627 0.503706 Ga\n0.782510 0.818270 0.496371 Ga\n0.628052 0.121432 0.499438 O\n0.128707 0.878997 0.500711 O\n0.337262 0.402127 0.718757 O\n0.619300 0.597973 0.281344 O\n0.821599 0.795243 0.703153 O\n0.119580 0.205040 0.296893 O\n0.254544 0.756390 0.012939 O\n0.237336 0.238155 0.984365 O\n0.737695 0.247976 0.986609 O\n0.755517 0.757438 0.015978 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Mn-O-Sr",
"density": 5.074624396478863,
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"volume": 248.6235416694814,
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"formula_full": "Sr4 Mn2 Ga2 O10",
"formula_reduced": "Sr2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy": -128.73162426,
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"updated_at": "2021-11-28T01:34:56.608000Z",
"spacegroup": 5
}
]
}