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{
"id": "mp-558039",
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"structure_string": "Sr4 Ho2 Sb2 O12\n1.0\n5.908070 0.000000 0.000000\n0.000000 5.859204 0.000000\n0.000000 5.831520 8.309703\nSr Ho Sb O\n4 2 2 12\ndirect\n0.468846 0.242427 0.250360 Sr\n0.968846 0.757573 0.249640 Sr\n0.531154 0.757573 0.749640 Sr\n0.031154 0.242427 0.750360 Sr\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.019817 0.311291 0.263585 O\n0.980183 0.688709 0.736415 O\n0.226704 0.158910 0.040590 O\n0.202388 0.766852 0.461320 O\n0.726704 0.841090 0.459410 O\n0.480183 0.311291 0.763585 O\n0.773296 0.841090 0.959410 O\n0.297612 0.766852 0.961320 O\n0.702388 0.233148 0.038680 O\n0.519817 0.688709 0.236415 O\n0.273296 0.158910 0.540590 O\n0.797612 0.233148 0.538680 O\n",
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{
"id": "mp-1318721",
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"structure_string": "Li20 Mn4 O12 F4\n1.0\n0.011442 -0.005015 4.734284\n-0.016713 9.461794 -0.001430\n-9.474725 -0.004096 -0.010472\nLi Mn O F\n20 4 12 4\ndirect\n0.955248 0.471829 0.223694 Li\n0.955299 0.971870 0.723858 Li\n0.032344 0.718239 0.739976 Li\n0.032410 0.218218 0.239971 Li\n0.543003 0.733460 0.758540 Li\n0.543045 0.233467 0.258564 Li\n0.553875 0.194839 0.993163 Li\n0.553940 0.694891 0.493157 Li\n0.017726 0.699475 0.997963 Li\n0.017750 0.199560 0.498005 Li\n0.516378 0.772006 0.999429 Li\n0.516490 0.272063 0.499462 Li\n0.466562 0.713818 0.241171 Li\n0.466527 0.213795 0.741199 Li\n0.956428 0.735125 0.256640 Li\n0.956440 0.235111 0.756687 Li\n0.980564 0.476999 0.799465 Li\n0.980489 0.977034 0.299621 Li\n0.480840 0.472731 0.724776 Li\n0.480781 0.972734 0.224855 Li\n0.981444 0.476096 0.511768 Mn\n0.518148 0.984811 0.501918 Mn\n0.981091 0.975880 0.011933 Mn\n0.518227 0.484887 0.001712 Mn\n0.812523 0.839862 0.867994 O\n0.812764 0.339867 0.367967 O\n0.742119 0.617692 0.125291 O\n0.742261 0.117626 0.625424 O\n0.756971 0.600238 0.643072 O\n0.756970 0.100228 0.143124 O\n0.279226 0.609288 0.866844 O\n0.279150 0.109187 0.366930 O\n0.687808 0.342467 0.864334 O\n0.687782 0.842472 0.364328 O\n0.222409 0.841043 0.133232 O\n0.222398 0.341075 0.633245 O\n0.278854 0.341148 0.137601 F\n0.278875 0.841155 0.637578 F\n0.217360 0.608923 0.362729 F\n0.217479 0.108787 0.862784 F\n",
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"volume": 424.4177236454771,
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"formula_full": "Li20 Mn4 O12 F4",
"formula_reduced": "Li5MnO3F",
"formula_anonymous": "ABC3D5",
"energy": -229.67177122000004,
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{
"id": "mp-1033512",
"created_at": "2022-09-04T14:41:15.027221Z",
"structure_string": "Cs1 Mg6 Bi1 O8\n1.0\n9.481437 -0.000000 -0.000000\n0.000000 4.778972 -0.000000\n0.000000 0.000000 4.778972\nCs Mg Bi O\n1 6 1 8\ndirect\n-0.000000 -0.000000 -0.000000 Cs\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237509 -0.000000 0.500000 Mg\n0.762491 0.000000 0.500000 Mg\n0.237509 0.500000 -0.000000 Mg\n0.762491 0.500000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Bi\n0.267236 -0.000000 -0.000000 O\n0.732764 0.000000 0.000000 O\n0.254145 0.500000 0.500000 O\n0.745855 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"density": 4.721531711862486,
"density_atomic": 0.07388849946733463,
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"formula_full": "Cs1 Mg6 Bi1 O8",
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"spacegroup": 123
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{
"id": "mp-1213838",
"created_at": "2022-09-04T14:41:15.029805Z",
"structure_string": "Ce2 P4 N4 O18\n1.0\n-3.425544 3.425544 9.455302\n3.425544 -3.425544 9.455302\n3.425544 3.425544 -9.455302\nCe P N O\n2 4 4 18\ndirect\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.678441 0.678441 0.000000 P\n0.071559 0.571559 0.500000 P\n0.321559 0.321559 0.000000 P\n0.428441 0.928441 0.500000 P\n0.875000 0.125000 0.750000 N\n0.375000 0.125000 0.250000 N\n0.875000 0.125000 0.250000 N\n0.875000 0.625000 0.750000 N\n0.000000 0.000000 0.000000 O\n0.750000 0.250000 0.500000 O\n0.274608 0.455825 0.181217 O\n0.475392 0.794175 0.318783 O\n0.274608 0.093391 0.818783 O\n0.475392 0.156609 0.681217 O\n0.212961 0.378508 0.834453 O\n0.537039 0.871492 0.665547 O\n0.544055 0.378508 0.165547 O\n0.205945 0.871492 0.334453 O\n0.544175 0.725392 0.818783 O\n0.205825 0.524608 0.681217 O\n0.906609 0.725392 0.181217 O\n0.843391 0.524608 0.318783 O\n0.128508 0.462961 0.334453 O\n0.621492 0.787039 0.165547 O\n0.128508 0.794055 0.665547 O\n0.621492 0.455945 0.834453 O\n",
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"elements": [
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"density": 2.7992342649349093,
"density_atomic": 0.06309043689000553,
"volume": 443.8073562371482,
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"formula_full": "Ce2 P4 N4 O18",
"formula_reduced": "CeP2N2O9",
"formula_anonymous": "AB2C2D9",
"energy": -188.90828664,
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"spacegroup": 141
},
{
"id": "mp-1035627",
"created_at": "2022-09-04T14:41:15.048506Z",
"structure_string": "Mg14 Nb1 Fe1 O16\n1.0\n8.590455 0.000000 0.000000\n0.000000 8.590455 -0.000000\n0.000000 -0.000000 4.302645\nMg Nb Fe O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.244186 0.500000 Mg\n0.000000 0.755814 0.500000 Mg\n0.500000 0.241696 0.500000 Mg\n0.500000 0.758304 0.500000 Mg\n0.244186 -0.000000 0.500000 Mg\n0.241696 0.500000 0.500000 Mg\n0.755814 -0.000000 0.500000 Mg\n0.758304 0.500000 0.500000 Mg\n0.244035 0.244035 -0.000000 Mg\n0.244035 0.755965 0.000000 Mg\n0.755965 0.244035 -0.000000 Mg\n0.755965 0.755965 0.000000 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 -0.000000 0.000000 Fe\n0.253366 -0.000000 0.000000 O\n0.240771 0.500000 0.000000 O\n0.746634 -0.000000 -0.000000 O\n0.759229 0.500000 0.000000 O\n0.250587 0.250587 0.500000 O\n0.250587 0.749413 0.500000 O\n0.749413 0.250587 0.500000 O\n0.749413 0.749413 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253366 -0.000000 O\n0.000000 0.746634 0.000000 O\n0.500000 0.240771 0.000000 O\n0.500000 0.759229 0.000000 O\n",
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"formula_full": "Mg14 Nb1 Fe1 O16",
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{
"id": "mp-1209259",
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"structure_string": "Rb1 Pr1 W2 O8\n1.0\n-3.116405 -5.397771 0.000000\n-3.116405 5.397771 0.000000\n0.000000 0.000000 -8.659470\nRb Pr W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Pr\n0.666667 0.333333 0.737550 W\n0.333333 0.666667 0.262450 W\n0.827531 0.655062 0.670898 O\n0.172469 0.344938 0.329102 O\n0.827531 0.172469 0.670898 O\n0.172469 0.827531 0.329102 O\n0.344938 0.172469 0.670898 O\n0.655062 0.827531 0.329102 O\n0.666667 0.333333 0.942126 O\n0.333333 0.666667 0.057874 O\n",
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"formula_full": "Rb1 Pr1 W2 O8",
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{
"id": "mp-26923",
"created_at": "2022-09-04T14:41:15.078106Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.377919 0.000000 0.000000\n0.000000 7.010344 0.000000\n0.000000 0.000000 7.464249\nLi Cr P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.864338 0.270832 Cr\n0.250000 0.635662 0.770832 Cr\n0.750000 0.364338 0.229168 Cr\n0.250000 0.135662 0.729168 Cr\n0.750000 0.126415 0.624972 P\n0.250000 0.373585 0.124972 P\n0.750000 0.626415 0.875028 P\n0.250000 0.873585 0.375028 P\n0.250000 0.388701 0.686738 O\n0.058074 0.871870 0.248138 O\n0.441926 0.871870 0.248138 O\n0.250000 0.888701 0.813262 O\n0.250000 0.058476 0.488546 O\n0.750000 0.111299 0.186738 O\n0.558074 0.128130 0.751862 O\n0.941926 0.128130 0.751862 O\n0.250000 0.192976 0.003317 O\n0.750000 0.807024 0.996683 O\n0.058074 0.371870 0.251862 O\n0.441926 0.371870 0.251862 O\n0.750000 0.307024 0.503317 O\n0.750000 0.441524 0.988546 O\n0.250000 0.558476 0.011454 O\n0.750000 0.611299 0.313262 O\n0.558074 0.628130 0.748138 O\n0.941926 0.628130 0.748138 O\n0.250000 0.692976 0.496683 O\n0.750000 0.941524 0.511454 O\n",
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"formula_full": "Li4 Cr4 P4 O20",
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{
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"structure_string": "Cs1 Mn2 P6 O18\n1.0\n-0.049789 0.009810 5.283851\n-6.088893 6.473717 2.449530\n-6.096885 -6.471948 2.425395\nCs Mn P O\n1 2 6 18\ndirect\n0.000086 0.999937 0.000110 Cs\n0.500101 0.000093 0.499884 Mn\n0.499953 0.499902 0.999893 Mn\n0.067433 0.783057 0.548381 P\n0.932545 0.216999 0.451660 P\n0.933041 0.451119 0.217875 P\n0.066954 0.548900 0.782155 P\n0.500238 0.252999 0.746239 P\n0.499737 0.746943 0.253742 P\n0.169665 0.900974 0.606510 O\n0.830277 0.099130 0.393468 O\n0.830533 0.392936 0.099934 O\n0.169461 0.607100 0.900089 O\n0.148076 0.628247 0.627332 O\n0.851927 0.371793 0.372725 O\n0.241350 0.721322 0.378345 O\n0.758624 0.278727 0.621690 O\n0.756664 0.621270 0.280580 O\n0.243307 0.378734 0.719485 O\n0.231193 0.181167 0.446055 O\n0.768805 0.818808 0.553930 O\n0.769659 0.554250 0.816889 O\n0.230363 0.445751 0.183138 O\n0.459480 0.101883 0.715142 O\n0.540571 0.898087 0.284730 O\n0.540766 0.282047 0.897690 O\n0.459190 0.717826 0.102329 O\n",
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{
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