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{
"id": "mp-1246394",
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"structure_string": "Sr2 Re14 N20\n1.0\n7.287866 0.000000 -0.181301\n0.000000 6.885322 0.000000\n-3.063547 0.000000 10.589280\nSr Re N\n2 14 20\ndirect\n0.897116 0.009574 0.662299 Sr\n0.897116 0.990426 0.162299 Sr\n0.523792 0.978448 0.821127 Re\n0.523792 0.021552 0.321127 Re\n0.343310 0.030067 0.988247 Re\n0.343310 0.969933 0.488247 Re\n0.062236 0.415101 0.057342 Re\n0.062236 0.584899 0.557342 Re\n0.686977 0.410167 0.989601 Re\n0.686977 0.589833 0.489601 Re\n0.865822 0.604207 0.841034 Re\n0.865822 0.395793 0.341034 Re\n0.371768 0.659097 0.888380 Re\n0.371768 0.340903 0.388380 Re\n0.477109 0.357249 0.718045 Re\n0.477109 0.642751 0.218045 Re\n0.761289 0.856218 0.841297 N\n0.761289 0.143782 0.341297 N\n0.588465 0.139553 0.976715 N\n0.588465 0.860447 0.476715 N\n0.240707 0.921645 0.815105 N\n0.240707 0.078355 0.315105 N\n0.139812 0.178076 0.020803 N\n0.139812 0.821924 0.520803 N\n0.268070 0.523514 0.721727 N\n0.268070 0.476486 0.221727 N\n0.434356 0.095503 0.649895 N\n0.434356 0.904497 0.149895 N\n0.881542 0.387653 0.165429 N\n0.881542 0.612347 0.665429 N\n0.133754 0.602402 0.937104 N\n0.133754 0.397598 0.437104 N\n0.747316 0.346882 0.815914 N\n0.747316 0.653118 0.315914 N\n0.518859 0.561800 0.059236 N\n0.518859 0.438200 0.559236 N\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:46:30.121901Z",
"structure_string": "Dy1 B2 Ir3\n1.0\n2.732426 -4.732700 0.000000\n2.732426 4.732700 0.000000\n0.000000 0.000000 3.160844\nDy B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Dy\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
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"volume": 81.75050478913498,
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"formula_full": "Dy1 B2 Ir3",
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"formula_anonymous": "AB2C3",
"energy": -48.64818876,
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},
{
"id": "mp-1211466",
"created_at": "2022-09-04T14:46:30.132801Z",
"structure_string": "La3 Si6 Pd20\n1.0\n-6.228653 -6.228653 0.000000\n-6.228653 0.000000 -6.228653\n0.000000 -6.228653 -6.228653\nLa Si Pd\n3 6 20\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 La\n0.732167 0.732167 0.267833 Si\n0.267833 0.267833 0.732167 Si\n0.732167 0.267833 0.732167 Si\n0.267833 0.732167 0.267833 Si\n0.267833 0.732167 0.732167 Si\n0.732167 0.267833 0.267833 Si\n0.614629 0.614629 0.614629 Pd\n0.385371 0.385371 0.385371 Pd\n0.156112 0.614629 0.614629 Pd\n0.614629 0.156112 0.614629 Pd\n0.843888 0.385371 0.385371 Pd\n0.385371 0.843888 0.385371 Pd\n0.614629 0.614629 0.156112 Pd\n0.385371 0.385371 0.843888 Pd\n0.000000 0.000000 0.653508 Pd\n0.000000 0.000000 0.346492 Pd\n0.346492 0.653508 0.000000 Pd\n0.653508 0.346492 0.000000 Pd\n0.000000 0.653508 0.000000 Pd\n0.653508 0.000000 0.346492 Pd\n0.000000 0.346492 0.000000 Pd\n0.346492 0.000000 0.653508 Pd\n0.653508 0.000000 0.000000 Pd\n0.346492 0.000000 0.000000 Pd\n0.000000 0.653508 0.346492 Pd\n0.000000 0.346492 0.653508 Pd\n",
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"elements": [
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"formula_full": "La3 Si6 Pd20",
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"spacegroup": 225
},
{
"id": "mp-26925",
"created_at": "2022-09-04T14:46:30.145122Z",
"structure_string": "Li2 Co2 P8 O24\n1.0\n5.710992 4.053977 0.000000\n-5.710992 4.053977 0.000000\n0.000000 0.375908 9.635689\nLi Co P O\n2 2 8 24\ndirect\n0.341986 0.658014 0.750000 Li\n0.658014 0.341986 0.250000 Li\n0.383988 0.616012 0.250000 Co\n0.616012 0.383988 0.750000 Co\n0.774532 0.703120 0.470674 P\n0.774671 0.136985 0.530618 P\n0.703120 0.774532 0.970674 P\n0.225468 0.296880 0.529326 P\n0.296880 0.225468 0.029326 P\n0.863015 0.225329 0.969382 P\n0.225329 0.863015 0.469382 P\n0.136985 0.774671 0.030618 P\n0.644895 0.608693 0.350809 O\n0.572143 0.768220 0.098265 O\n0.237457 0.772799 0.894936 O\n0.231780 0.427857 0.401735 O\n0.999567 0.207354 0.593113 O\n0.227201 0.762543 0.605064 O\n0.792646 0.000433 0.906887 O\n0.846960 0.369049 0.853404 O\n0.772799 0.237457 0.394936 O\n0.630951 0.153040 0.646596 O\n0.724806 0.896656 0.521045 O\n0.896656 0.724806 0.021045 O\n0.608693 0.644895 0.850809 O\n0.762543 0.227201 0.105064 O\n0.427857 0.231780 0.901735 O\n0.103344 0.275194 0.978955 O\n0.153040 0.630951 0.146596 O\n0.000433 0.792646 0.406887 O\n0.768220 0.572143 0.598265 O\n0.369049 0.846960 0.353404 O\n0.391307 0.355105 0.149191 O\n0.207354 0.999567 0.093113 O\n0.275194 0.103344 0.478955 O\n0.355105 0.391307 0.649191 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Co-Li-O-P",
"density": 2.8416215458519978,
"density_atomic": 0.08068576082884679,
"volume": 446.1753800198321,
"volume_molar": 7.463697061460891,
"formula_full": "Li2 Co2 P8 O24",
"formula_reduced": "LiCo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -265.60834707,
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"spacegroup": 15
},
{
"id": "mp-1221710",
"created_at": "2022-09-04T14:46:30.150995Z",
"structure_string": "Mn2 Cr4 Se4 S4\n1.0\n0.000000 5.202711 5.202711\n5.202711 0.000000 5.202711\n5.202711 5.202711 0.000000\nMn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.638555 0.120482 0.120482 Cr\n0.120482 0.638555 0.120482 Cr\n0.120482 0.120482 0.638555 Cr\n0.120482 0.120482 0.120482 Cr\n0.905617 0.364794 0.364794 Se\n0.364794 0.905617 0.364794 Se\n0.364794 0.364794 0.905617 Se\n0.364794 0.364794 0.364794 Se\n0.341524 0.886159 0.886159 S\n0.886159 0.341524 0.886159 S\n0.886159 0.886159 0.341524 S\n0.886159 0.886159 0.886159 S\n",
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"elements": [
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],
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"density": 4.492234791376484,
"density_atomic": 0.04970601343119804,
"volume": 281.6560619849043,
"volume_molar": 12.115517508431278,
"formula_full": "Mn2 Cr4 Se4 S4",
"formula_reduced": "MnCr2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -99.74768484,
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"updated_at": "2021-11-28T01:37:36.885000Z",
"spacegroup": 216
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{
"id": "mp-5137",
"created_at": "2022-09-04T14:46:30.266976Z",
"structure_string": "Zr4 Sb2 P2\n1.0\n1.919863 -3.325300 0.000000\n1.919863 3.325300 0.000000\n0.000000 0.000000 13.432686\nZr Sb P\n4 2 2\ndirect\n0.666667 0.333333 0.602586 Zr\n0.333333 0.666667 0.397414 Zr\n0.333333 0.666667 0.102586 Zr\n0.666667 0.333333 0.897414 Zr\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.490311528807154,
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"formula_full": "Zr4 Sb2 P2",
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"spacegroup": 194
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{
"id": "mp-1180382",
"created_at": "2022-09-04T14:46:30.112237Z",
"structure_string": "Na4 Mn2 In2 Si4 O18\n1.0\n3.711970 -8.154580 0.000000\n3.711970 8.154580 0.000000\n0.000000 0.000000 7.299305\nNa Mn In Si O\n4 2 2 4 18\ndirect\n0.192766 0.745821 0.504966 Na\n0.745821 0.192766 0.504966 Na\n0.807234 0.254179 0.004966 Na\n0.254179 0.807234 0.004966 Na\n0.351450 0.351450 0.099675 Mn\n0.648550 0.648550 0.599675 Mn\n0.969512 0.969512 0.001900 In\n0.030488 0.030488 0.501900 In\n0.571842 0.817698 0.247290 Si\n0.817698 0.571842 0.247290 Si\n0.428158 0.182302 0.747290 Si\n0.182302 0.428158 0.747290 Si\n0.428709 0.587479 0.173123 O\n0.587479 0.428709 0.173123 O\n0.571291 0.412521 0.673123 O\n0.412521 0.571291 0.673123 O\n0.694889 0.851808 0.439091 O\n0.851808 0.694889 0.439091 O\n0.305111 0.148192 0.939091 O\n0.148192 0.305111 0.939091 O\n0.742205 0.961546 0.093133 O\n0.961546 0.742205 0.093133 O\n0.257795 0.038454 0.593133 O\n0.038454 0.257795 0.593133 O\n0.433337 0.869932 0.280693 O\n0.869932 0.433337 0.280693 O\n0.566663 0.130068 0.780693 O\n0.130068 0.566663 0.780693 O\n0.849871 0.849871 0.739833 O\n0.150129 0.150129 0.239833 O\n",
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"volume": 441.89344762667156,
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"formula_full": "Na4 Mn2 In2 Si4 O18",
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{
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"structure_string": "Ca4 Al4 Si2 H4 O16\n1.0\n-4.486039 4.486039 4.419714\n4.486039 -4.486039 4.419714\n4.486039 4.486039 -4.419714\nCa Al Si H O\n4 4 2 4 16\ndirect\n0.712813 0.712813 0.716356 Ca\n0.996457 0.996457 0.283644 Ca\n0.287187 0.003543 0.000000 Ca\n0.003543 0.287187 0.000000 Ca\n0.751423 0.500000 0.251423 Al\n0.500000 0.248577 0.748577 Al\n0.500000 0.751423 0.251423 Al\n0.248577 0.500000 0.748577 Al\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.349979 0.349979 0.353997 H\n0.995982 0.995982 0.646003 H\n0.650021 0.004018 0.000000 H\n0.004018 0.650021 0.000000 H\n0.431897 0.431897 0.706662 O\n0.430340 0.722071 0.444033 O\n0.722071 0.430340 0.444033 O\n0.725235 0.725235 0.293338 O\n0.278038 0.986307 0.555967 O\n0.986307 0.278038 0.555967 O\n0.568103 0.274765 0.000000 O\n0.569660 0.013693 0.291731 O\n0.277929 0.721962 0.708269 O\n0.274765 0.568103 0.000000 O\n0.721962 0.277929 0.708269 O\n0.013693 0.569660 0.291731 O\n0.227689 0.227689 0.224538 O\n0.003151 0.003151 0.775462 O\n0.772311 0.996849 0.000000 O\n0.996849 0.772311 0.000000 O\n",
"nsites": 30,
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"formula_full": "Ca4 Al4 Si2 H4 O16",
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{
"id": "mp-1519945",
"created_at": "2022-09-04T14:46:30.147277Z",
"structure_string": "Sr1 Ca1 Eu1 Fe1 O6\n1.0\n0.000000 -4.040057 -4.040057\n4.040057 0.000000 -4.040057\n4.040057 -4.040057 -0.000000\nSr Ca Eu Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Fe\n0.729619 0.270381 0.270381 O\n0.270381 0.729619 0.729619 O\n0.729619 0.270381 0.729619 O\n0.270381 0.729619 0.270381 O\n0.729619 0.729619 0.270381 O\n0.270381 0.270381 0.729619 O\n",
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"volume_molar": 7.942246748245205,
"formula_full": "Sr1 Ca1 Eu1 Fe1 O6",
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{
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{
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}