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{
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{
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{
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"structure_string": "Gd4 B8 Os4\n1.0\n5.921552 0.000000 0.000000\n0.000000 5.338065 0.000000\n0.000000 0.000000 6.408482\nGd B Os\n4 8 4\ndirect\n0.010038 0.250000 0.337189 Gd\n0.510038 0.250000 0.162811 Gd\n0.989962 0.750000 0.662811 Gd\n0.489962 0.750000 0.837189 Gd\n0.366503 0.082321 0.540391 B\n0.866503 0.417679 0.959609 B\n0.633497 0.582321 0.459609 B\n0.133497 0.917679 0.040391 B\n0.633497 0.917679 0.459609 B\n0.133497 0.582321 0.040391 B\n0.366503 0.417679 0.540391 B\n0.866503 0.082321 0.959609 B\n0.177742 0.250000 0.816239 Os\n0.677742 0.250000 0.683761 Os\n0.822258 0.750000 0.183761 Os\n0.322258 0.750000 0.316239 Os\n",
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"density": 12.102662242310805,
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{
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"structure_string": "Mg16 B2 Rh8\n1.0\n0.000000 6.120153 6.120153\n6.120153 0.000000 6.120153\n6.120153 6.120153 0.000000\nMg B Rh\n16 2 8\ndirect\n0.949379 0.949379 0.550621 Mg\n0.300621 0.699379 0.300621 Mg\n0.699379 0.300621 0.699379 Mg\n0.300621 0.300621 0.699379 Mg\n0.699379 0.300621 0.300621 Mg\n0.699379 0.699379 0.300621 Mg\n0.125000 0.125000 0.625000 Mg\n0.949379 0.550621 0.550621 Mg\n0.550621 0.949379 0.949379 Mg\n0.550621 0.949379 0.550621 Mg\n0.125000 0.625000 0.125000 Mg\n0.550621 0.550621 0.949379 Mg\n0.949379 0.550621 0.949379 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.300621 0.699379 0.699379 Mg\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 B\n0.904209 0.904209 0.904209 Rh\n0.904209 0.287374 0.904209 Rh\n0.287374 0.904209 0.904209 Rh\n0.345791 0.345791 0.962626 Rh\n0.962626 0.345791 0.345791 Rh\n0.904209 0.904209 0.287374 Rh\n0.345791 0.962626 0.345791 Rh\n0.345791 0.345791 0.345791 Rh\n",
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{
"id": "mp-1239148",
"created_at": "2022-09-04T14:46:32.352939Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n3.400070 0.000000 0.000000\n0.000000 11.081125 0.000000\n0.000000 0.000000 12.597720\nTa Cr Cu S\n2 6 4 16\ndirect\n0.500000 0.914933 0.335367 Ta\n0.500000 0.414933 0.664633 Ta\n0.500000 0.943715 0.874294 Cr\n0.000000 0.060011 0.642786 Cr\n0.000000 0.560011 0.357214 Cr\n0.500000 0.443715 0.125706 Cr\n0.000000 0.085787 0.166206 Cr\n0.000000 0.585787 0.833794 Cr\n0.500000 0.715235 0.054550 Cu\n0.000000 0.291811 0.391589 Cu\n0.000000 0.791811 0.608411 Cu\n0.500000 0.215235 0.945450 Cu\n0.000000 0.944528 0.472220 S\n0.500000 0.044715 0.045071 S\n0.500000 0.544715 0.954929 S\n0.000000 0.444528 0.527780 S\n0.500000 0.912928 0.689481 S\n0.000000 0.092238 0.828047 S\n0.000000 0.592238 0.171953 S\n0.500000 0.412927 0.310519 S\n0.000000 0.871605 0.199513 S\n0.500000 0.128889 0.300584 S\n0.500000 0.628889 0.699416 S\n0.000000 0.371605 0.800487 S\n0.000000 0.796305 0.914596 S\n0.500000 0.197301 0.595599 S\n0.500000 0.697301 0.404401 S\n0.000000 0.296305 0.085404 S\n",
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{
"id": "mp-1094099",
"created_at": "2022-09-04T14:46:32.331258Z",
"structure_string": "Sr10 Fe10 O27\n1.0\n3.866449 0.000000 0.000000\n0.000000 7.909677 0.000000\n0.000000 0.000000 19.703471\nSr Fe O\n10 10 27\ndirect\n0.000000 0.267075 0.097685 Sr\n0.000000 0.249652 0.300802 Sr\n0.000000 0.242189 0.503519 Sr\n0.000000 0.257385 0.697956 Sr\n0.000000 0.265404 0.899293 Sr\n0.000000 0.732925 0.097685 Sr\n0.000000 0.750348 0.300802 Sr\n0.000000 0.757811 0.503519 Sr\n0.000000 0.742615 0.697956 Sr\n0.000000 0.734596 0.899293 Sr\n0.500000 0.000000 0.007648 Fe\n0.500000 0.000000 0.200268 Fe\n0.500000 0.000000 0.399647 Fe\n0.500000 0.000000 0.599366 Fe\n0.500000 0.000000 0.794514 Fe\n0.500000 0.500000 0.998458 Fe\n0.500000 0.500000 0.201625 Fe\n0.500000 0.500000 0.400336 Fe\n0.500000 0.500000 0.598174 Fe\n0.500000 0.500000 0.800045 Fe\n0.500000 0.241319 0.994728 O\n0.500000 0.236518 0.199748 O\n0.500000 0.262804 0.399056 O\n0.500000 0.252199 0.600146 O\n0.500000 0.239754 0.806627 O\n0.500000 0.758681 0.994728 O\n0.500000 0.763482 0.199748 O\n0.500000 0.737196 0.399056 O\n0.500000 0.747801 0.600146 O\n0.500000 0.760246 0.806627 O\n0.500000 0.000000 0.104672 O\n0.500000 0.000000 0.294443 O\n0.500000 0.000000 0.500570 O\n0.500000 0.000000 0.699264 O\n0.500000 0.500000 0.098651 O\n0.500000 0.500000 0.305076 O\n0.500000 0.500000 0.494360 O\n0.500000 0.500000 0.702435 O\n0.500000 0.500000 0.899625 O\n0.000000 0.000000 0.987019 O\n0.000000 0.000000 0.396839 O\n0.000000 0.000000 0.599567 O\n0.000000 0.000000 0.817155 O\n0.000000 0.500000 0.000668 O\n0.000000 0.500000 0.201493 O\n0.000000 0.500000 0.598897 O\n0.000000 0.500000 0.800066 O\n",
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{
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"structure_string": "Na2 In1 Cu1 F6\n1.0\n0.000000 4.249819 4.249819\n4.249819 0.000000 4.249819\n4.249819 4.249819 0.000000\nNa In Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.750591 0.249409 0.249409 F\n0.249409 0.249409 0.750591 F\n0.249409 0.750591 0.750591 F\n0.249409 0.750591 0.249409 F\n0.750591 0.249409 0.750591 F\n0.750591 0.750591 0.249409 F\n",
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{
"id": "mp-768447",
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"structure_string": "Li2 Mn6 P6 O24\n1.0\n6.750138 0.000000 0.000000\n-2.763002 8.074538 0.000000\n-2.842928 -0.975222 8.045114\nLi Mn P O\n2 6 6 24\ndirect\n0.248011 0.987991 0.010635 Li\n0.000239 0.500883 0.500517 Li\n0.357602 0.934004 0.617287 Mn\n0.745327 0.728944 0.270933 Mn\n0.854136 0.614155 0.935322 Mn\n0.138813 0.381542 0.064360 Mn\n0.255815 0.276693 0.723503 Mn\n0.651045 0.066562 0.387353 Mn\n0.368715 0.653941 0.872605 P\n0.752432 0.292549 0.712165 P\n0.880821 0.873080 0.656365 P\n0.124961 0.127696 0.345632 P\n0.247538 0.707119 0.288087 P\n0.625735 0.343675 0.126765 P\n0.373019 0.828012 0.820980 O\n0.966769 0.265688 0.834254 O\n0.190329 0.593440 0.960243 O\n0.767321 0.274618 0.536181 O\n0.696335 0.474490 0.276219 O\n0.601404 0.670215 0.004071 O\n0.893031 0.991196 0.323234 O\n0.835126 0.729482 0.527345 O\n0.746061 0.471158 0.734127 O\n0.309632 0.044493 0.408852 O\n0.535344 0.170606 0.731836 O\n0.901565 0.819938 0.833269 O\n0.125396 0.181020 0.173163 O\n0.461245 0.831538 0.263984 O\n0.693103 0.953659 0.595082 O\n0.251161 0.528465 0.265407 O\n0.166796 0.272733 0.472049 O\n0.111754 0.013728 0.683553 O\n0.393871 0.323012 0.990872 O\n0.301704 0.525843 0.721531 O\n0.234228 0.726263 0.463887 O\n0.806948 0.401775 0.041373 O\n0.036542 0.738493 0.163364 O\n0.600128 0.165835 0.179066 O\n",
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{
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"structure_string": "Ba2 Li1 Zn2 S2 O2\n1.0\n3.938055 0.030741 -0.656626\n-0.165018 6.165315 -0.555166\n1.225038 -0.653402 7.404286\nBa Li Zn S O\n2 1 2 2 2\ndirect\n0.582567 0.269077 0.189110 Ba\n0.582990 0.673113 0.816397 Ba\n0.579488 0.118734 0.569874 Li\n0.086036 0.767632 0.185843 Zn\n0.076253 0.190371 0.830726 Zn\n0.587472 0.795639 0.350288 S\n0.083024 0.329766 0.556587 S\n0.083384 0.473186 0.016407 O\n0.088785 0.965816 0.994028 O\n",
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{
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"elements": [
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],
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"volume_molar": 7.575278890957388,
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},
{
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"created_at": "2022-09-04T14:46:33.171677Z",
"structure_string": "Ca2 Nd2 Fe2 O8\n1.0\n2.730507 -6.000127 0.000000\n2.730507 6.000127 0.000000\n0.000000 0.000000 5.669096\nCa Nd Fe O\n2 2 2 8\ndirect\n0.603667 0.396333 0.519605 Ca\n0.396333 0.603667 0.019605 Ca\n0.889467 0.110533 0.480992 Nd\n0.110533 0.889467 0.980992 Nd\n0.252872 0.747128 0.496970 Fe\n0.747128 0.252872 0.996970 Fe\n0.420236 0.579764 0.430936 O\n0.075027 0.924973 0.570280 O\n0.579764 0.420236 0.930936 O\n0.924973 0.075027 0.070280 O\n0.520214 0.976987 0.750609 O\n0.479786 0.023013 0.250609 O\n0.976987 0.520214 0.250609 O\n0.023013 0.479786 0.750609 O\n",
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"elements": [
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],
"chemical_system": "Ca-Fe-Nd-O",
"density": 5.437976931404904,
"density_atomic": 0.07536687212467677,
"volume": 185.75800753466712,
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"formula_full": "Ca2 Nd2 Fe2 O8",
"formula_reduced": "CaNdFeO4",
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"updated_at": "2021-11-28T01:37:34.490000Z",
"spacegroup": 36
},
{
"id": "mp-443",
"created_at": "2022-09-04T14:46:33.218381Z",
"structure_string": "Ca2 Au4\n1.0\n-2.343963 3.568741 4.152530\n2.343963 -3.568741 4.152530\n2.343963 3.568741 -4.152530\nCa Au\n2 4\ndirect\n0.710637 0.460637 0.250000 Ca\n0.289363 0.539363 0.750000 Ca\n0.299613 0.838105 0.461508 Au\n0.700387 0.161895 0.538492 Au\n0.876597 0.838105 0.038492 Au\n0.123403 0.161895 0.961508 Au\n",
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"elements": [
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],
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"density": 10.373884675649743,
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"formula_full": "Ca2 Au4",
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"updated_at": "2021-11-28T01:37:32.686000Z",
"spacegroup": 74
}
]
}