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{
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{
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{
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"formula_full": "La3 Sn1 N1",
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{
"id": "mp-1227726",
"created_at": "2022-09-04T14:47:05.849978Z",
"structure_string": "Ca8 Mn4 Al4 O22\n1.0\n14.809349 3.802543 0.000000\n-14.809349 3.802543 0.000000\n0.000000 3.736664 3.837021\nCa Mn Al O\n8 4 4 22\ndirect\n0.949375 0.563924 0.491858 Ca\n0.050625 0.436076 0.508142 Ca\n0.436076 0.050625 0.508142 Ca\n0.563924 0.949375 0.491858 Ca\n0.713389 0.855036 0.447171 Ca\n0.286611 0.144964 0.552829 Ca\n0.144964 0.286611 0.552829 Ca\n0.855036 0.713389 0.447171 Ca\n0.384918 0.135599 0.992472 Mn\n0.615082 0.864401 0.007528 Mn\n0.864401 0.615082 0.007528 Mn\n0.135599 0.384918 0.992472 Mn\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.320410 0.320410 0.013353 Al\n0.679590 0.679590 0.986647 Al\n0.144339 0.248700 0.040322 O\n0.855661 0.751300 0.959678 O\n0.751300 0.855661 0.959678 O\n0.248700 0.144339 0.040322 O\n0.506425 0.136367 0.932684 O\n0.493575 0.863633 0.067316 O\n0.863633 0.493575 0.067316 O\n0.136367 0.506425 0.932684 O\n0.757049 0.242951 0.000000 O\n0.243465 0.756535 0.500000 O\n0.756535 0.243465 0.500000 O\n0.242951 0.757049 0.000000 O\n0.609181 0.390819 0.000000 O\n0.387771 0.612229 0.500000 O\n0.612229 0.387771 0.500000 O\n0.390819 0.609181 0.000000 O\n0.130018 0.869982 0.000000 O\n0.871331 0.128669 0.500000 O\n0.128669 0.871331 0.500000 O\n0.869982 0.130018 0.000000 O\n0.652415 0.652415 0.670327 O\n0.347585 0.347585 0.329673 O\n",
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"formula_full": "Ca8 Mn4 Al4 O22",
"formula_reduced": "Ca4Mn2Al2O11",
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{
"id": "mp-625281",
"created_at": "2022-09-04T14:47:05.850678Z",
"structure_string": "U1 H2 O4\n1.0\n0.000000 3.021407 5.370447\n2.862993 0.000000 5.370447\n2.862993 3.021407 0.000000\nU H O\n1 2 4\ndirect\n0.003128 0.996872 0.996872 U\n0.393762 0.086335 0.606238 H\n0.913665 0.606238 0.086335 H\n0.199549 0.192430 0.800451 O\n0.807570 0.800451 0.192430 O\n0.999187 0.000813 0.502656 O\n0.497344 0.502656 0.000813 O\n",
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"elements": [
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"density": 5.433920588874349,
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"volume": 92.91160189774124,
"volume_molar": 7.9932392123611535,
"formula_full": "U1 H2 O4",
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"spacegroup": 42
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{
"id": "mp-1210219",
"created_at": "2022-09-04T14:47:06.425049Z",
"structure_string": "Na4 Cr4 P8 S24\n1.0\n5.965764 0.000000 0.000000\n0.000000 7.241921 0.000000\n0.000000 6.674372 21.408060\nNa Cr P S\n4 4 8 24\ndirect\n0.922358 0.675718 0.280893 Na\n0.077642 0.324282 0.719107 Na\n0.422358 0.324282 0.219107 Na\n0.577642 0.675718 0.780893 Na\n0.248403 0.939391 0.040457 Cr\n0.751597 0.060609 0.959543 Cr\n0.748403 0.060609 0.459543 Cr\n0.251597 0.939391 0.540457 Cr\n0.754542 0.962933 0.129009 P\n0.245458 0.037067 0.870991 P\n0.254542 0.037067 0.370991 P\n0.745458 0.962933 0.629009 P\n0.741938 0.679962 0.109848 P\n0.258062 0.320038 0.890152 P\n0.241938 0.320038 0.390152 P\n0.758062 0.679962 0.609848 P\n0.878318 0.469343 0.177987 S\n0.121682 0.530657 0.822013 S\n0.378318 0.530657 0.322013 S\n0.621682 0.469343 0.677987 S\n0.588821 0.976562 0.372413 S\n0.411179 0.023438 0.627587 S\n0.088821 0.023438 0.127587 S\n0.911179 0.976562 0.872413 S\n0.922308 0.759104 0.023208 S\n0.077692 0.240896 0.976792 S\n0.422308 0.240896 0.476792 S\n0.577692 0.759104 0.523208 S\n0.599181 0.949054 0.208039 S\n0.400819 0.050946 0.791961 S\n0.099181 0.050946 0.291961 S\n0.900819 0.949054 0.708039 S\n0.577452 0.131840 0.048792 S\n0.422548 0.868160 0.951208 S\n0.077452 0.868160 0.451208 S\n0.922548 0.131840 0.548792 S\n0.411208 0.629930 0.096651 S\n0.588792 0.370070 0.903349 S\n0.911208 0.370070 0.403349 S\n0.088792 0.629930 0.596651 S\n",
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"volume": 924.9050810308182,
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"formula_full": "Na4 Cr4 P8 S24",
"formula_reduced": "NaCr(PS3)2",
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{
"id": "mp-768446",
"created_at": "2022-09-04T14:47:06.425740Z",
"structure_string": "Li2 Mn6 P6 O24\n1.0\n6.079645 6.159390 0.000000\n-6.079645 6.159390 0.000000\n0.000000 3.093224 5.975084\nLi Mn P O\n2 6 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.385127 0.067244 0.352205 Mn\n0.740905 0.259095 0.750000 Mn\n0.067244 0.385127 0.852205 Mn\n0.932756 0.614873 0.147795 Mn\n0.259095 0.740905 0.250000 Mn\n0.614873 0.932756 0.647795 Mn\n0.134554 0.350693 0.367058 P\n0.287557 0.712443 0.750000 P\n0.350693 0.134554 0.867058 P\n0.649307 0.865446 0.132942 P\n0.712443 0.287557 0.250000 P\n0.865446 0.649307 0.632942 P\n0.192201 0.181436 0.369953 O\n0.165994 0.733911 0.964661 O\n0.044467 0.409607 0.188021 O\n0.463464 0.726510 0.764698 O\n0.720697 0.520680 0.696471 O\n0.002715 0.330673 0.597181 O\n0.669327 0.997285 0.902819 O\n0.479320 0.279303 0.803529 O\n0.273490 0.536536 0.735302 O\n0.590393 0.955533 0.311979 O\n0.266089 0.834006 0.535339 O\n0.181436 0.192201 0.869953 O\n0.818564 0.807799 0.130047 O\n0.733911 0.165994 0.464661 O\n0.409607 0.044467 0.688021 O\n0.726510 0.463464 0.264698 O\n0.520680 0.720697 0.196471 O\n0.330673 0.002715 0.097181 O\n0.997285 0.669327 0.402819 O\n0.279303 0.479320 0.303529 O\n0.536536 0.273490 0.235302 O\n0.955533 0.590393 0.811979 O\n0.834006 0.266089 0.035339 O\n0.807799 0.818564 0.630047 O\n",
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"volume": 447.49680124774807,
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"formula_full": "Li2 Mn6 P6 O24",
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{
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{
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"structure_string": "Sc4 Cr4 O16\n1.0\n2.846598 4.287588 0.003134\n-8.535488 4.284732 -0.005472\n0.005045 0.001533 6.632418\nSc Cr O\n4 4 16\ndirect\n0.001985 0.000195 0.998913 Sc\n0.497750 0.502030 0.999436 Sc\n0.002738 0.998669 0.499908 Sc\n0.500744 0.499944 0.501505 Sc\n0.035869 0.678657 0.249938 Cr\n0.468928 0.823120 0.749895 Cr\n0.538669 0.179451 0.249715 Cr\n0.961882 0.320355 0.750373 Cr\n0.660442 0.391864 0.751942 O\n0.163048 0.896226 0.750797 O\n0.582240 0.365973 0.248667 O\n0.076021 0.866514 0.247584 O\n0.840120 0.107705 0.250732 O\n0.337554 0.605273 0.253425 O\n0.916068 0.133297 0.748317 O\n0.428078 0.634117 0.749129 O\n0.358437 0.119346 0.048407 O\n0.858980 0.624575 0.045593 O\n0.358911 0.117892 0.450482 O\n0.866116 0.618826 0.455176 O\n0.143024 0.379853 0.549398 O\n0.632328 0.875513 0.539712 O\n0.140346 0.381953 0.951292 O\n0.629721 0.878651 0.959664 O\n",
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{
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],
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"density": 7.206162451452639,
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"volume_molar": 18.18714202429468,
"formula_full": "Nd1 Sm1 In2",
"formula_reduced": "NdSmIn2",
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"energy_uncorrected": -16.86567519,
"band_gap": 0.0,
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"total_magnetization": 0.0008089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.603000Z",
"spacegroup": 225
},
{
"id": "mp-1191012",
"created_at": "2022-09-04T14:47:05.852466Z",
"structure_string": "Ca2 B4 H16\n1.0\n6.992627 0.000000 0.000000\n0.000000 6.992627 0.000000\n0.000000 0.000000 4.350497\nCa B H\n2 4 16\ndirect\n0.500000 0.000000 0.247109 Ca\n0.000000 0.500000 0.752891 Ca\n0.200064 0.314875 0.252813 B\n0.799936 0.685125 0.252813 B\n0.314875 0.799936 0.747187 B\n0.685125 0.200064 0.747187 B\n0.374459 0.302417 0.240033 H\n0.625541 0.697583 0.240033 H\n0.302417 0.625541 0.759967 H\n0.697583 0.374459 0.759967 H\n0.138009 0.238301 0.485101 H\n0.861991 0.761699 0.485101 H\n0.238301 0.861991 0.514899 H\n0.761699 0.138009 0.514899 H\n0.170825 0.488399 0.254563 H\n0.829175 0.511601 0.254563 H\n0.488399 0.829175 0.745437 H\n0.511601 0.170825 0.745437 H\n0.125061 0.237635 0.031061 H\n0.874939 0.762365 0.031061 H\n0.237635 0.874939 0.968939 H\n0.762365 0.125061 0.968939 H\n",
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"updated_at": "2021-11-28T01:37:57.433000Z",
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}
]
}