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{
"id": "mp-1206232",
"created_at": "2022-09-04T14:48:10.079041Z",
"structure_string": "Nd2 Cd1 Sb3\n1.0\n9.108975 0.000000 0.000000\n0.000000 9.108975 0.000000\n0.000000 0.000000 41.011323\nNd Cd Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242870 Nd\n0.500000 0.500000 0.757130 Nd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.690898 Sb\n0.500000 0.500000 0.309102 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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"structure_string": "Na2 La2 Mn2 W2 O12\n1.0\n5.711154 0.000000 0.000000\n0.000000 5.639420 0.000000\n0.000000 0.024244 8.106627\nNa La Mn W O\n2 2 2 2 12\ndirect\n0.773955 0.253658 0.500250 Na\n0.273955 0.746342 0.499750 Na\n0.713015 0.242753 0.000066 La\n0.213015 0.757247 0.999934 La\n0.749606 0.749788 0.737624 Mn\n0.249606 0.250212 0.262376 Mn\n0.755976 0.745913 0.260878 W\n0.255976 0.254087 0.739122 W\n0.228624 0.165250 0.518070 O\n0.728624 0.834750 0.481930 O\n0.279718 0.336020 0.990190 O\n0.779718 0.663980 0.009810 O\n0.545224 0.428182 0.717522 O\n0.045224 0.571818 0.282478 O\n0.570491 0.465706 0.277358 O\n0.070491 0.534294 0.722642 O\n0.490364 0.951125 0.191556 O\n0.990364 0.048875 0.808444 O\n0.959625 0.021182 0.193097 O\n0.459625 0.978818 0.806903 O\n",
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"formula_full": "Na2 La2 Mn2 W2 O12",
"formula_reduced": "NaLaMnWO6",
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"updated_at": "2021-11-28T01:38:32.638000Z",
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},
{
"id": "mp-1323680",
"created_at": "2022-09-04T14:48:11.687801Z",
"structure_string": "Li5 Ni3 Sb2 O10\n1.0\n5.239860 0.000000 0.000000\n-1.096730 5.249298 0.000000\n-1.749478 -2.719328 7.232849\nLi Ni Sb O\n5 3 2 10\ndirect\n0.842801 0.499648 0.384500 Li\n0.611188 0.492237 0.808188 Li\n0.000000 0.000000 0.500000 Li\n0.388812 0.507763 0.191812 Li\n0.157199 0.500352 0.615500 Li\n0.000000 0.500000 0.000000 Ni\n0.807306 0.996938 0.897791 Ni\n0.192694 0.003062 0.102209 Ni\n0.404732 0.003120 0.702346 Sb\n0.595268 0.996880 0.297654 Sb\n0.217410 0.223754 0.835360 O\n0.409191 0.766430 0.938636 O\n0.580311 0.778515 0.552900 O\n0.982049 0.234931 0.245739 O\n0.784795 0.235953 0.656233 O\n0.215205 0.764047 0.343767 O\n0.017951 0.765069 0.754261 O\n0.419689 0.221485 0.447100 O\n0.590809 0.233570 0.061364 O\n0.782590 0.776246 0.164640 O\n",
"nsites": 20,
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"elements": [
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"Sb",
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],
"chemical_system": "Li-Ni-O-Sb",
"density": 5.127418158420851,
"density_atomic": 0.10053092661055436,
"volume": 198.94375466643987,
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"formula_full": "Li5 Ni3 Sb2 O10",
"formula_reduced": "Li5Ni3(SbO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -91.45157892,
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"updated_at": "2021-11-28T01:38:26.703000Z",
"spacegroup": 2
},
{
"id": "mp-1221122",
"created_at": "2022-09-04T14:48:11.692814Z",
"structure_string": "Na1 Bi1 S2\n1.0\n4.088437 0.000000 0.000000\n0.000000 4.088437 0.000000\n0.000000 0.000000 5.567726\nNa Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"density": 5.283178432570117,
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"energy": -17.07055835,
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"spacegroup": 123
},
{
"id": "mp-1105594",
"created_at": "2022-09-04T14:48:11.869236Z",
"structure_string": "La6 Cu6 Sb8\n1.0\n-4.945437 4.945437 4.945437\n4.945437 -4.945437 4.945437\n4.945437 4.945437 -4.945437\nLa Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659426 0.500000 0.000000 Sb\n0.500000 0.000000 0.659426 Sb\n0.000000 0.659426 0.500000 Sb\n0.840574 0.840574 0.840574 Sb\n0.500000 0.000000 0.159426 Sb\n0.159426 0.500000 0.000000 Sb\n0.000000 0.159426 0.500000 Sb\n0.340574 0.340574 0.340574 Sb\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.512404196634495,
"density_atomic": 0.041338620812017744,
"volume": 483.80907749553427,
"volume_molar": 14.56783182821928,
"formula_full": "La6 Cu6 Sb8",
"formula_reduced": "La3Cu3Sb4",
"formula_anonymous": "A3B3C4",
"energy": -105.54506386,
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"updated_at": "2021-11-28T01:38:34.782000Z",
"spacegroup": 220
},
{
"id": "mp-756796",
"created_at": "2022-09-04T14:48:09.972448Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n-3.083993 -2.901653 4.229916\n3.084391 2.902033 4.233644\n-5.786261 6.149820 0.000008\nLi Ti V O\n8 4 4 16\ndirect\n0.250000 0.249995 0.249987 Li\n0.750000 0.750006 0.750013 Li\n0.750000 0.249995 0.750013 Li\n0.250000 0.750005 0.249986 Li\n0.000001 0.499994 0.999999 Li\n0.499999 0.000006 0.500001 Li\n0.499999 0.499994 0.999998 Li\n0.000001 0.000006 0.500001 Li\n0.499993 0.999990 0.999992 Ti\n0.000001 0.500009 0.500006 Ti\n0.000007 0.999990 0.999994 Ti\n0.499999 0.500009 0.500007 Ti\n0.250001 0.749995 0.749992 V\n0.749999 0.749993 0.250010 V\n0.750001 0.250007 0.250010 V\n0.250000 0.250005 0.749993 V\n0.500722 0.499871 0.265209 O\n0.000716 0.999867 0.765205 O\n0.999279 0.500131 0.265209 O\n0.499286 0.000130 0.765205 O\n0.000723 0.499870 0.734795 O\n0.500712 0.999867 0.234792 O\n0.499276 0.500132 0.734795 O\n0.999286 0.000130 0.234791 O\n0.250185 0.230025 0.999556 O\n0.750185 0.730029 0.499553 O\n0.249816 0.769972 0.999555 O\n0.749815 0.269974 0.499554 O\n0.750184 0.230025 0.000441 O\n0.250184 0.730031 0.500448 O\n0.749815 0.769973 0.000442 O\n0.249815 0.269974 0.500449 O\n",
"nsites": 32,
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"elements": [
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"Ti",
"V",
"O"
],
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"density": 3.87783689340918,
"density_atomic": 0.10573606088695936,
"volume": 302.64036442789995,
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"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.37737118,
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"spacegroup": 74
},
{
"id": "mp-1111213",
"created_at": "2022-09-04T14:48:10.071928Z",
"structure_string": "K2 Rb1 Ga1 Br6\n1.0\n0.000000 5.783313 5.783313\n5.783313 0.000000 5.783313\n5.783313 5.783313 0.000000\nK Rb Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.778387 0.221613 0.221613 Br\n0.221613 0.221613 0.778387 Br\n0.221613 0.778387 0.778387 Br\n0.221613 0.778387 0.221613 Br\n0.778387 0.221613 0.778387 Br\n0.778387 0.778387 0.221613 Br\n",
"nsites": 10,
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"elements": [
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"Rb",
"Ga",
"Br"
],
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"volume": 386.8655768945316,
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"formula_full": "K2 Rb1 Ga1 Br6",
"formula_reduced": "K2RbGaBr6",
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"energy": -32.08586315,
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{
"id": "mp-21950",
"created_at": "2022-09-04T14:48:10.180088Z",
"structure_string": "Tb16 Mo16 O44\n1.0\n5.748427 0.000000 0.000000\n0.000000 10.858241 0.000000\n0.000000 0.000000 16.097099\nTb Mo O\n16 16 44\ndirect\n0.000000 0.616925 0.577255 Tb\n0.000000 0.383075 0.422745 Tb\n0.000000 0.116925 0.922745 Tb\n0.000000 0.883075 0.077255 Tb\n0.000000 0.401875 0.737116 Tb\n0.000000 0.598125 0.262884 Tb\n0.000000 0.901875 0.762884 Tb\n0.000000 0.098125 0.237116 Tb\n0.500000 0.422123 0.598573 Tb\n0.500000 0.577877 0.401427 Tb\n0.500000 0.922123 0.901427 Tb\n0.500000 0.077877 0.098573 Tb\n0.500000 0.184379 0.776913 Tb\n0.500000 0.815621 0.223087 Tb\n0.500000 0.684379 0.723087 Tb\n0.500000 0.315621 0.276913 Tb\n0.000000 0.917309 0.559986 Mo\n0.000000 0.082691 0.440014 Mo\n0.000000 0.417309 0.940014 Mo\n0.000000 0.582691 0.059986 Mo\n0.500000 0.904298 0.570897 Mo\n0.500000 0.095702 0.429103 Mo\n0.500000 0.404298 0.929103 Mo\n0.500000 0.595702 0.070897 Mo\n0.275530 0.865322 0.414623 Mo\n0.275530 0.134678 0.585377 Mo\n0.724470 0.365322 0.085377 Mo\n0.724470 0.634678 0.914623 Mo\n0.724470 0.134678 0.585377 Mo\n0.724470 0.865322 0.414623 Mo\n0.275530 0.634678 0.914623 Mo\n0.275530 0.365322 0.085377 Mo\n0.245293 0.000000 0.000000 O\n0.754707 0.500000 0.500000 O\n0.754707 0.000000 0.000000 O\n0.245293 0.500000 0.500000 O\n0.000000 0.229331 0.523447 O\n0.000000 0.770669 0.476553 O\n0.000000 0.729331 0.976553 O\n0.000000 0.270669 0.023447 O\n0.000000 0.048023 0.653057 O\n0.000000 0.951977 0.346943 O\n0.000000 0.548023 0.846943 O\n0.000000 0.451977 0.153057 O\n0.500000 0.245560 0.513514 O\n0.500000 0.754440 0.486486 O\n0.500000 0.745560 0.986486 O\n0.500000 0.254440 0.013514 O\n0.500000 0.040606 0.665937 O\n0.500000 0.959394 0.334063 O\n0.762991 0.311386 0.861201 O\n0.500000 0.540606 0.834063 O\n0.247152 0.960731 0.172722 O\n0.247152 0.039269 0.827278 O\n0.752848 0.460731 0.327278 O\n0.752848 0.539269 0.672722 O\n0.752848 0.039269 0.827278 O\n0.752848 0.960731 0.172722 O\n0.247152 0.539269 0.672722 O\n0.247152 0.460731 0.327278 O\n0.237009 0.688614 0.138799 O\n0.237009 0.311386 0.861201 O\n0.762991 0.188614 0.361201 O\n0.762991 0.811386 0.638799 O\n0.263476 0.225852 0.173858 O\n0.263476 0.774148 0.826142 O\n0.736524 0.725852 0.326142 O\n0.736524 0.274148 0.673858 O\n0.736524 0.774148 0.826142 O\n0.736524 0.225852 0.173858 O\n0.263476 0.274148 0.673858 O\n0.263476 0.725852 0.326142 O\n0.237009 0.188614 0.361201 O\n0.237009 0.811386 0.638799 O\n0.762991 0.688614 0.138799 O\n0.500000 0.459394 0.165937 O\n",
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"volume": 1004.7455983097599,
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"formula_full": "Tb16 Mo16 O44",
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{
"id": "mp-1372169",
"created_at": "2022-09-04T14:48:11.673068Z",
"structure_string": "Al2 Fe3 Bi3 O12\n1.0\n5.360315 0.000000 0.000000\n-2.640758 4.914143 0.000000\n-0.026033 -3.161815 8.980776\nAl Fe Bi O\n2 3 3 12\ndirect\n0.459786 0.444523 0.492805 Al\n0.921744 0.233890 0.633038 Al\n0.428663 0.684555 0.153999 Fe\n0.672376 0.466883 0.874559 Fe\n0.159369 0.913171 0.404858 Fe\n0.775117 0.264154 0.257062 Bi\n0.273555 0.788266 0.755579 Bi\n0.023365 0.031277 0.000911 Bi\n0.393955 0.332882 0.291028 O\n0.908733 0.900282 0.775108 O\n0.051666 0.188278 0.483240 O\n0.532417 0.642861 0.978419 O\n0.026073 0.590236 0.058724 O\n0.516576 0.102671 0.562727 O\n0.383715 0.754010 0.356706 O\n0.897778 0.348605 0.801108 O\n0.854361 0.895969 0.231575 O\n0.368787 0.450667 0.686718 O\n0.497770 0.105983 0.021382 O\n0.892193 0.590838 0.526453 O\n",
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{
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{
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]
}