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{
"id": "mp-1031144",
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"structure_string": "Li1 Hf1 Mg6 O7\n1.0\n8.944611 0.000000 0.000000\n0.000000 4.311226 0.000000\n-0.000000 0.000000 4.311226\nLi Hf Mg O\n1 1 6 7\ndirect\n0.991022 0.000000 0.000000 Li\n0.499435 0.000000 -0.000000 Hf\n0.989330 0.500000 0.500000 Mg\n0.511491 0.500000 0.500000 Mg\n0.221330 0.000000 0.500000 Mg\n0.767174 0.000000 0.500000 Mg\n0.221330 0.500000 0.000000 Mg\n0.767174 0.500000 0.000000 Mg\n0.265642 0.000000 -0.000000 O\n0.737753 0.000000 0.000000 O\n0.751864 0.500000 0.500000 O\n0.994539 0.000000 0.500000 O\n0.518689 0.000000 0.500000 O\n0.994539 0.500000 0.000000 O\n0.518689 0.500000 -0.000000 O\n",
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{
"id": "mp-1227341",
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"structure_string": "Ca2 Sc1 P3 Pt7\n1.0\n-2.034120 2.034120 13.755513\n2.034120 -2.034120 13.755513\n2.034120 2.034120 -13.755513\nCa Sc P Pt\n2 1 3 7\ndirect\n0.666594 0.666594 0.000000 Ca\n0.333406 0.333406 0.000000 Ca\n0.500000 0.500000 0.000000 Sc\n0.877147 0.877147 0.000000 P\n0.122853 0.122853 0.000000 P\n0.250000 0.750000 0.500000 P\n0.427296 0.927296 0.500000 Pt\n0.925721 0.425721 0.500000 Pt\n0.574279 0.074279 0.500000 Pt\n0.072704 0.572704 0.500000 Pt\n0.793378 0.793378 0.000000 Pt\n0.206622 0.206622 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 227.66167292133392,
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"formula_full": "Ca2 Sc1 P3 Pt7",
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"updated_at": "2021-11-28T01:38:26.308000Z",
"spacegroup": 119
},
{
"id": "mp-1227440",
"created_at": "2022-09-04T14:48:05.721803Z",
"structure_string": "Bi2 Sb2 Te3 Se3\n1.0\n20.418077 -2.127710 0.000000\n20.418077 2.127710 0.000000\n20.196354 0.000000 3.678626\nBi Sb Te Se\n2 2 3 3\ndirect\n0.198537 0.198537 0.198537 Bi\n0.696124 0.696124 0.696124 Bi\n0.302001 0.302001 0.302001 Sb\n0.804600 0.804600 0.804600 Sb\n0.392659 0.392659 0.392659 Te\n0.606993 0.606993 0.606993 Te\n0.109476 0.109476 0.109476 Te\n0.998507 0.998507 0.998507 Se\n0.500774 0.500774 0.500774 Se\n0.890329 0.890329 0.890329 Se\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.031286508259640446,
"volume": 319.62659166091686,
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"formula_full": "Bi2 Sb2 Te3 Se3",
"formula_reduced": "Bi2Sb2(TeSe)3",
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"updated_at": "2021-11-28T01:38:24.055000Z",
"spacegroup": 160
},
{
"id": "mp-558332",
"created_at": "2022-09-04T14:48:05.724630Z",
"structure_string": "K10 Au2 I4 O4\n1.0\n5.600073 0.000000 0.000000\n0.000000 7.347813 0.000000\n0.000000 0.000000 14.260656\nK Au I O\n10 2 4 4\ndirect\n0.500000 0.329960 0.601313 K\n0.500000 0.170040 0.101313 K\n0.000000 0.600423 0.738123 K\n0.000000 0.500000 0.000000 K\n0.500000 0.670040 0.398687 K\n0.500000 0.829960 0.898687 K\n0.000000 0.899577 0.238123 K\n0.000000 0.399577 0.261877 K\n0.000000 0.100423 0.761877 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.500000 0.650064 0.145644 I\n0.500000 0.349936 0.854356 I\n0.500000 0.150064 0.354356 I\n0.500000 0.849936 0.645644 I\n0.000000 0.680666 0.389766 O\n0.000000 0.819334 0.889766 O\n0.000000 0.180666 0.110234 O\n0.000000 0.319334 0.610234 O\n",
"nsites": 20,
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"density_atomic": 0.034083070151389026,
"volume": 586.8015971320857,
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"formula_full": "K10 Au2 I4 O4",
"formula_reduced": "K5Au(IO)2",
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"energy": -72.64140854,
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},
{
"id": "mp-989541",
"created_at": "2022-09-04T14:48:05.728742Z",
"structure_string": "Rb2 Na1 Sb1 F6\n1.0\n0.000000 4.531817 4.531817\n4.531817 0.000000 4.531817\n4.531817 4.531817 0.000000\nRb Na Sb F\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 Na\n0.000000 0.000000 0.000000 Sb\n0.756298 0.243702 0.243702 F\n0.243702 0.243702 0.756298 F\n0.243702 0.756298 0.756298 F\n0.243702 0.756298 0.243702 F\n0.756298 0.243702 0.756298 F\n0.756298 0.756298 0.243702 F\n",
"nsites": 10,
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"elements": [
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"Sb",
"F"
],
"chemical_system": "F-Na-Rb-Sb",
"density": 3.833035942786944,
"density_atomic": 0.053722091429067684,
"volume": 186.14316259826865,
"volume_molar": 11.209803266783412,
"formula_full": "Rb2 Na1 Sb1 F6",
"formula_reduced": "Rb2NaSbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.74754245,
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"updated_at": "2021-11-28T01:38:25.126000Z",
"spacegroup": 225
},
{
"id": "mp-1078408",
"created_at": "2022-09-04T14:48:06.322317Z",
"structure_string": "La2 Ni4 As2 N2\n1.0\n1.852239 -5.703011 0.000000\n1.852239 5.703011 0.000000\n0.000000 0.000000 6.993159\nLa Ni As N\n2 4 2 2\ndirect\n0.537883 0.462117 0.250000 La\n0.462117 0.537883 0.750000 La\n0.831880 0.168120 0.446636 Ni\n0.168120 0.831880 0.553364 Ni\n0.831880 0.168120 0.053364 Ni\n0.168120 0.831880 0.946636 Ni\n0.267623 0.732377 0.250000 As\n0.732377 0.267623 0.750000 As\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.760168055554947,
"density_atomic": 0.06768545739895691,
"volume": 147.74222387324974,
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"formula_full": "La2 Ni4 As2 N2",
"formula_reduced": "LaNi2AsN",
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"energy": -67.31611993,
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"spacegroup": 63
},
{
"id": "mp-1197059",
"created_at": "2022-09-04T14:48:05.637096Z",
"structure_string": "Li4 Sn4 H24 N12\n1.0\n0.000000 -7.784963 0.000000\n-8.801444 0.000000 -0.323316\n-0.438377 0.000000 -9.069293\nLi Sn H N\n4 4 24 12\ndirect\n0.490975 0.155960 0.974916 Li\n0.009025 0.655960 0.474916 Li\n0.509025 0.844040 0.025084 Li\n0.990975 0.344040 0.525084 Li\n0.336854 0.533406 0.288913 Sn\n0.163146 0.033406 0.788913 Sn\n0.663146 0.466594 0.711087 Sn\n0.836854 0.966594 0.211087 Sn\n0.432250 0.846939 0.775166 H\n0.067750 0.346939 0.275166 H\n0.567750 0.153061 0.224834 H\n0.932250 0.653061 0.724834 H\n0.512878 0.014291 0.743745 H\n0.987122 0.514291 0.243745 H\n0.487122 0.985709 0.256255 H\n0.012878 0.485709 0.756255 H\n0.308267 0.621246 0.000862 H\n0.191733 0.121246 0.500862 H\n0.691733 0.378754 0.999138 H\n0.808267 0.878754 0.499138 H\n0.199842 0.743748 0.086638 H\n0.300158 0.243748 0.586638 H\n0.800158 0.256252 0.913362 H\n0.699842 0.756252 0.413362 H\n0.337478 0.711342 0.514492 H\n0.162522 0.211342 0.014492 H\n0.662522 0.288658 0.485508 H\n0.837478 0.788658 0.985508 H\n0.274990 0.819040 0.369802 H\n0.225010 0.319040 0.869802 H\n0.725010 0.180960 0.630198 H\n0.774990 0.680960 0.130198 H\n0.432668 0.952162 0.815353 N\n0.067332 0.452162 0.315353 N\n0.567332 0.047838 0.184647 N\n0.932668 0.547838 0.684647 N\n0.315266 0.687754 0.088239 N\n0.184734 0.187754 0.588239 N\n0.684734 0.312246 0.911761 N\n0.815266 0.812246 0.411761 N\n0.258390 0.713828 0.424393 N\n0.241610 0.213828 0.924393 N\n0.741610 0.286172 0.575607 N\n0.758390 0.786172 0.075607 N\n",
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],
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"formula_full": "Li4 Sn4 H24 N12",
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"spacegroup": 14
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{
"id": "mp-777351",
"created_at": "2022-09-04T14:48:10.616591Z",
"structure_string": "Li24 Ti1 Cr11 O36\n1.0\n4.357678 7.583030 0.000000\n-4.357678 7.583030 0.000000\n0.000000 1.601952 9.625952\nLi Ti Cr O\n24 1 11 36\ndirect\n0.828470 0.006980 0.250667 Li\n0.749921 0.250079 0.000000 Li\n0.667969 0.164439 0.750163 Li\n0.584144 0.083472 0.499978 Li\n0.503550 0.327225 0.250219 Li\n0.499358 0.999379 0.249729 Li\n0.339653 0.163570 0.749384 Li\n0.325028 0.505858 0.750485 Li\n0.249503 0.750497 0.500000 Li\n0.161699 0.337834 0.248607 Li\n0.169352 0.665543 0.250785 Li\n0.083050 0.582923 0.000259 Li\n0.005374 0.827155 0.749483 Li\n0.000621 0.500642 0.750271 Li\n0.993020 0.171530 0.749333 Li\n0.916528 0.415856 0.500022 Li\n0.836430 0.660347 0.250616 Li\n0.835561 0.332031 0.249837 Li\n0.672775 0.496450 0.749781 Li\n0.662166 0.838301 0.751393 Li\n0.494142 0.674972 0.249515 Li\n0.417077 0.916950 0.999741 Li\n0.334457 0.830648 0.749215 Li\n0.172845 0.994626 0.250517 Li\n0.582680 0.417320 0.500000 Ti\n0.921954 0.078046 0.500000 Cr\n0.424093 0.575907 0.000000 Cr\n0.409795 0.251826 0.998636 Cr\n0.246913 0.418440 0.501511 Cr\n0.249414 0.088855 0.494717 Cr\n0.089090 0.910910 0.000000 Cr\n0.079082 0.247659 0.000612 Cr\n0.911145 0.750586 0.505283 Cr\n0.752341 0.920918 0.999388 Cr\n0.748174 0.590205 0.001364 Cr\n0.581560 0.753087 0.498489 Cr\n0.879270 0.022506 0.888037 O\n0.717409 0.213316 0.384635 O\n0.619122 0.114505 0.113483 O\n0.545373 0.052853 0.884757 O\n0.522447 0.386042 0.886843 O\n0.450474 0.308050 0.612791 O\n0.312475 0.445036 0.112530 O\n0.378266 0.523594 0.387331 O\n0.281182 0.145011 0.111105 O\n0.358855 0.211496 0.386807 O\n0.217693 0.713739 0.886382 O\n0.215095 0.355801 0.887876 O\n0.187226 0.044813 0.886977 O\n0.145035 0.288472 0.611240 O\n0.118006 0.620129 0.617239 O\n0.977494 0.120730 0.111963 O\n0.049821 0.550215 0.387855 O\n0.052271 0.190029 0.386372 O\n0.955187 0.812774 0.113023 O\n0.947147 0.454627 0.115243 O\n0.021513 0.884861 0.389050 O\n0.885495 0.380878 0.886517 O\n0.854989 0.718818 0.888895 O\n0.809971 0.947729 0.613628 O\n0.788504 0.641145 0.613193 O\n0.786684 0.282591 0.615365 O\n0.644199 0.784905 0.112124 O\n0.711528 0.854965 0.388760 O\n0.613958 0.477553 0.113157 O\n0.691950 0.549526 0.387209 O\n0.554964 0.687525 0.887470 O\n0.476406 0.621734 0.612669 O\n0.449785 0.950179 0.612145 O\n0.379871 0.881994 0.382761 O\n0.286261 0.782307 0.113618 O\n0.115139 0.978487 0.610950 O\n",
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"elements": [
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],
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"volume": 636.1676743768652,
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"formula_full": "Li24 Ti1 Cr11 O36",
"formula_reduced": "Li24TiCr11O36",
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"energy": -503.22879546,
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{
"id": "mp-1180483",
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"structure_string": "Mn1 Ag4 P6 O24\n1.0\n6.635827 0.000000 0.000000\n-0.129996 8.242487 0.000000\n-2.146191 -1.970924 8.907015\nMn Ag P O\n1 4 6 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.619405 0.284986 0.414530 Ag\n0.380595 0.715014 0.585470 Ag\n0.199223 0.452160 0.165151 Ag\n0.800777 0.547840 0.834849 Ag\n0.854670 0.722099 0.518572 P\n0.145330 0.277901 0.481428 P\n0.468805 0.160397 0.690691 P\n0.531195 0.839603 0.309309 P\n0.726739 0.544621 0.206145 P\n0.273261 0.455379 0.793855 P\n0.292599 0.366545 0.413109 O\n0.707401 0.633455 0.586891 O\n0.934275 0.220833 0.383285 O\n0.065725 0.779167 0.616715 O\n0.736097 0.868201 0.452671 O\n0.263903 0.131799 0.547329 O\n0.890659 0.599875 0.367723 O\n0.109341 0.400125 0.632277 O\n0.495995 0.002477 0.268319 O\n0.504005 0.997523 0.731681 O\n0.362762 0.738211 0.346805 O\n0.637238 0.261789 0.653195 O\n0.618788 0.713110 0.181468 O\n0.381212 0.286890 0.818532 O\n0.851960 0.494438 0.091333 O\n0.148040 0.505562 0.908667 O\n0.564844 0.419559 0.220261 O\n0.435156 0.580441 0.779739 O\n0.183517 0.191529 0.064980 O\n0.816483 0.808471 0.935020 O\n0.219447 0.860839 0.016901 O\n0.780553 0.139161 0.983099 O\n0.009233 0.901257 0.165190 O\n0.990767 0.098743 0.834810 O\n",
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"formula_full": "Mn1 Ag4 P6 O24",
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