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{
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{
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{
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"structure_string": "Ba10 Fe10 O28\n1.0\n2.935624 -5.115891 0.000000\n2.935624 5.115891 0.000000\n0.000000 0.000000 24.715258\nBa Fe O\n10 10 28\ndirect\n0.332944 0.667056 0.961098 Ba\n0.667056 0.332944 0.461098 Ba\n0.667056 0.332944 0.038902 Ba\n0.332944 0.667056 0.538902 Ba\n0.965599 0.034401 0.750000 Ba\n0.034401 0.965599 0.250000 Ba\n0.654947 0.345053 0.860931 Ba\n0.345053 0.654947 0.360931 Ba\n0.345053 0.654947 0.139069 Ba\n0.654947 0.345053 0.639069 Ba\n0.989397 0.010603 0.893156 Fe\n0.010603 0.989397 0.393156 Fe\n0.010603 0.989397 0.106844 Fe\n0.989397 0.010603 0.606844 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.318461 0.681539 0.821637 Fe\n0.681539 0.318461 0.321637 Fe\n0.681539 0.318461 0.178363 Fe\n0.318461 0.681539 0.678363 Fe\n0.376892 0.623108 0.750000 O\n0.623108 0.376892 0.250000 O\n0.706216 0.293784 0.750000 O\n0.293784 0.706216 0.250000 O\n0.848414 0.151586 0.955934 O\n0.151586 0.848414 0.455934 O\n0.151586 0.848414 0.044066 O\n0.848414 0.151586 0.544066 O\n0.848546 0.707698 0.950954 O\n0.151454 0.292302 0.450954 O\n0.707698 0.848546 0.049046 O\n0.292302 0.151454 0.549046 O\n0.151454 0.292302 0.049046 O\n0.848546 0.707698 0.549046 O\n0.292302 0.151454 0.950954 O\n0.707698 0.848546 0.450954 O\n0.650827 0.857476 0.854882 O\n0.349173 0.142524 0.354882 O\n0.857476 0.650827 0.145118 O\n0.142524 0.349173 0.645118 O\n0.349173 0.142524 0.145118 O\n0.650827 0.857476 0.645118 O\n0.142524 0.349173 0.854882 O\n0.857476 0.650827 0.354882 O\n0.139457 0.860543 0.840563 O\n0.860543 0.139457 0.340563 O\n0.860543 0.139457 0.159437 O\n0.139457 0.860543 0.659437 O\n",
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{
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"spacegroup": 139
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{
"id": "mp-1044462",
"created_at": "2022-09-04T14:47:35.792125Z",
"structure_string": "Ca2 Pr2 Ag4 O12\n1.0\n5.641491 0.000000 0.000000\n0.000000 5.935420 0.000000\n0.000000 0.000000 7.995019\nCa Pr Ag O\n2 2 4 12\ndirect\n0.479421 0.184159 0.000000 Ca\n0.979421 0.815841 0.500000 Ca\n0.021720 0.685378 0.000000 Pr\n0.521720 0.314622 0.500000 Pr\n0.000862 0.247213 0.750933 Ag\n0.000862 0.247213 0.249067 Ag\n0.500862 0.752787 0.250933 Ag\n0.500862 0.752787 0.749067 Ag\n0.112575 0.202683 0.500000 O\n0.201700 0.952508 0.808942 O\n0.201700 0.952508 0.191058 O\n0.298198 0.452430 0.190608 O\n0.298198 0.452430 0.809392 O\n0.382602 0.704924 0.500000 O\n0.612575 0.797317 0.000000 O\n0.701700 0.047492 0.691058 O\n0.701700 0.047492 0.308942 O\n0.798198 0.547570 0.690608 O\n0.798198 0.547570 0.309392 O\n0.882602 0.295076 0.000000 O\n",
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"formula_full": "Ca2 Pr2 Ag4 O12",
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{
"id": "mp-20030",
"created_at": "2022-09-04T14:47:36.187478Z",
"structure_string": "U4 In2 Co4\n1.0\n7.432425 0.000000 0.000000\n0.000000 7.432425 0.000000\n0.000000 0.000000 3.287834\nU In Co\n4 2 4\ndirect\n0.334096 0.834096 0.500000 U\n0.834096 0.665904 0.500000 U\n0.165904 0.334096 0.500000 U\n0.665904 0.165904 0.500000 U\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.367584 0.132416 0.000000 Co\n0.867584 0.367584 0.000000 Co\n0.132416 0.632416 0.000000 Co\n0.632416 0.867584 0.000000 Co\n",
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{
"id": "mp-1175324",
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"structure_string": "Li7 Mn5 O12\n1.0\n3.003933 0.056375 0.121468\n-0.383276 5.043435 -0.654364\n0.268391 -0.115489 14.729425\nLi Mn O\n7 5 12\ndirect\n0.913068 0.425327 0.155098 Li\n0.249288 0.751300 0.500217 Li\n0.572190 0.092505 0.842207 Li\n0.427810 0.907495 0.157793 Li\n0.750712 0.248700 0.499783 Li\n0.086932 0.574673 0.844902 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.837407 0.832145 0.332350 Mn\n0.337382 0.332319 0.332761 Mn\n0.662618 0.667681 0.667239 Mn\n0.162593 0.167855 0.667650 Mn\n0.493341 0.180846 0.071679 O\n0.770075 0.546971 0.410888 O\n0.105370 0.876658 0.741769 O\n0.952029 0.730699 0.078442 O\n0.264880 0.047822 0.411449 O\n0.598411 0.381802 0.743837 O\n0.401589 0.618198 0.256163 O\n0.735120 0.952178 0.588551 O\n0.047971 0.269301 0.921558 O\n0.894630 0.123342 0.258231 O\n0.229925 0.453029 0.589112 O\n0.506659 0.819154 0.928321 O\n",
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{
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"structure_string": "Rb4 U2 Pd6 S12\n1.0\n0.000000 7.453957 8.471025\n4.899494 0.000000 8.471025\n4.899494 7.453957 0.000000\nRb U Pd S\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.296488 0.703512 0.296488 Rb\n0.703512 0.296488 0.703512 Rb\n0.832054 0.832054 0.167946 U\n0.167946 0.167946 0.832054 U\n0.503724 0.177622 0.496276 Pd\n0.822378 0.496276 0.177622 Pd\n0.496276 0.822378 0.503724 Pd\n0.177622 0.503724 0.822378 Pd\n0.826994 0.173006 0.173006 Pd\n0.173006 0.826994 0.826994 Pd\n0.819854 0.975435 0.397204 S\n0.807507 0.397204 0.975435 S\n0.397204 0.807507 0.819854 S\n0.975435 0.819854 0.807507 S\n0.180146 0.024565 0.602796 S\n0.192493 0.602796 0.024565 S\n0.602796 0.192493 0.180146 S\n0.024565 0.180146 0.192493 S\n0.811193 0.596210 0.403790 S\n0.188807 0.403790 0.596210 S\n0.403790 0.188807 0.811193 S\n0.596210 0.811193 0.188807 S\n",
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{
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"structure_string": "Ba2 U1 Cu2 S5\n1.0\n2.036826 6.861078 0.000000\n-2.036826 6.861078 0.000000\n0.000000 4.127088 8.426783\nBa U Cu S\n2 1 2 5\ndirect\n0.176195 0.176195 0.299400 Ba\n0.823805 0.823805 0.700600 Ba\n0.000000 0.000000 0.000000 U\n0.553611 0.553611 0.703362 Cu\n0.446389 0.446389 0.296638 Cu\n0.389800 0.389800 0.936534 S\n0.144108 0.144108 0.694482 S\n0.610200 0.610200 0.063466 S\n0.500000 0.500000 0.500000 S\n0.855892 0.855892 0.305518 S\n",
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{
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"structure_string": "Sr5 La3 Mn8 O16 F8\n1.0\n5.782997 0.000000 0.000000\n-0.055887 5.851587 0.000000\n-0.081911 -0.008938 15.710409\nSr La Mn O F\n5 3 8 16 8\ndirect\n0.987966 0.509433 0.878912 Sr\n0.990547 0.499525 0.375084 Sr\n0.533169 0.002812 0.618247 Sr\n0.507175 0.008933 0.126621 Sr\n0.513163 0.999291 0.882013 Sr\n0.452922 0.013400 0.381388 La\n0.966018 0.497921 0.615283 La\n0.011956 0.494234 0.123030 La\n0.998028 0.003486 0.999859 Mn\n0.985942 0.013394 0.498248 Mn\n0.514445 0.514281 0.749698 Mn\n0.502860 0.499195 0.250645 Mn\n0.496031 0.502146 0.000092 Mn\n0.505851 0.490167 0.497261 Mn\n0.992366 0.986186 0.749993 Mn\n0.004092 0.995143 0.250735 Mn\n0.972174 0.093567 0.625487 O\n0.997812 0.088829 0.126628 O\n0.760396 0.274922 0.987923 O\n0.719452 0.235012 0.473424 O\n0.779366 0.742574 0.515674 O\n0.786614 0.720707 0.727144 O\n0.790496 0.708548 0.228874 O\n0.505975 0.579747 0.876557 O\n0.479912 0.594975 0.376261 O\n0.476011 0.426912 0.124141 O\n0.536543 0.428868 0.622686 O\n0.227628 0.251302 0.484869 O\n0.246556 0.252350 0.270789 O\n0.223993 0.724447 0.020540 O\n0.045021 0.921821 0.376890 O\n0.992260 0.932916 0.874973 O\n0.730295 0.230269 0.775876 F\n0.726224 0.216045 0.279852 F\n0.735594 0.766524 0.029220 F\n0.258797 0.237940 0.971480 F\n0.238779 0.261599 0.769754 F\n0.269896 0.754250 0.528174 F\n0.266937 0.762375 0.715007 F\n0.270741 0.763954 0.220667 F\n",
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},
{
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"structure_string": "Nb5 Cr3 Se20\n1.0\n0.000000 -3.535647 0.000000\n-8.657523 0.000000 4.067906\n-8.574658 0.000000 -17.016503\nNb Cr Se\n5 3 20\ndirect\n0.750000 0.405916 0.316832 Nb\n0.750000 0.905101 0.818784 Nb\n0.250000 0.096214 0.180252 Nb\n0.250000 0.597523 0.680693 Nb\n0.250000 0.097364 0.457266 Nb\n0.250000 0.617993 0.945330 Cr\n0.750000 0.382450 0.053836 Cr\n0.750000 0.891843 0.552225 Cr\n0.250000 0.577601 0.377085 Se\n0.250000 0.073299 0.880408 Se\n0.750000 0.926325 0.119489 Se\n0.750000 0.427540 0.620132 Se\n0.250000 0.197426 0.316690 Se\n0.250000 0.697984 0.815799 Se\n0.750000 0.303617 0.182444 Se\n0.750000 0.804631 0.681065 Se\n0.250000 0.578566 0.252929 Se\n0.250000 0.078126 0.755772 Se\n0.750000 0.925115 0.244204 Se\n0.750000 0.425003 0.744680 Se\n0.750000 0.304277 0.453949 Se\n0.750000 0.805950 0.954967 Se\n0.250000 0.194482 0.044197 Se\n0.250000 0.704921 0.544778 Se\n0.750000 0.915451 0.420292 Se\n0.750000 0.436207 0.925951 Se\n0.250000 0.563700 0.073201 Se\n0.250000 0.065374 0.586750 Se\n",
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],
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"formula_full": "Nb5 Cr3 Se20",
"formula_reduced": "Nb5Cr3Se20",
"formula_anonymous": "A3B5C20",
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{
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"structure_string": "V1 Os1\n1.0\n3.023683 0.000000 0.000000\n0.000000 3.023683 0.000000\n0.000000 0.000000 3.023683\nV Os\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Os\n",
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"chemical_system": "Os-V",
"density": 14.486594620813907,
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"formula_full": "V1 Os1",
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"updated_at": "2021-11-28T01:38:14.048000Z",
"spacegroup": 221
}
]
}