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{
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"structure_string": "Cr2 Cu2 P4 O16\n1.0\n10.092523 -0.001995 -0.493187\n-0.001182 5.927259 0.000993\n-0.237840 0.000846 4.946979\nCr Cu P O\n2 2 4 16\ndirect\n0.211925 0.750084 0.457899 Cr\n0.788127 0.250183 0.542072 Cr\n0.304513 0.249673 0.853901 Cu\n0.695461 0.750067 0.145980 Cu\n0.097654 0.249987 0.389274 P\n0.392982 0.749805 0.945195 P\n0.606979 0.249998 0.054828 P\n0.902349 0.750177 0.610717 P\n0.054281 0.750272 0.659068 O\n0.131127 0.249702 0.705584 O\n0.159534 0.036955 0.268004 O\n0.159404 0.463415 0.268222 O\n0.320713 0.943507 0.763933 O\n0.320535 0.556097 0.764271 O\n0.369510 0.750066 0.241122 O\n0.458040 0.250013 0.095941 O\n0.541913 0.749834 0.903981 O\n0.630439 0.250017 0.758938 O\n0.679227 0.056253 0.235934 O\n0.679337 0.443732 0.235805 O\n0.840678 0.536852 0.732014 O\n0.840593 0.963220 0.732053 O\n0.868888 0.750201 0.294494 O\n0.945791 0.249891 0.340770 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.901586 0.000000 0.000000\n0.000000 5.200861 0.000000\n0.000000 1.974563 19.325018\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.505529 0.998441 Li\n0.000000 0.623074 0.128183 Li\n0.500000 0.743837 0.245670 Li\n0.000000 0.875283 0.375645 Li\n0.500000 0.993263 0.506728 Li\n0.000000 0.364066 0.867537 Li\n0.500000 0.246325 0.749565 Li\n0.000000 0.137186 0.628415 Li\n0.000000 0.752436 0.750227 Li\n0.000000 0.004227 0.998982 Mn\n0.500000 0.373439 0.374449 Mn\n0.500000 0.127446 0.128584 Co\n0.000000 0.247264 0.247830 Co\n0.000000 0.497160 0.504402 Co\n0.500000 0.656342 0.634181 Co\n0.500000 0.848074 0.865822 Co\n0.500000 0.172455 0.946007 O\n0.000000 0.281160 0.062610 O\n0.500000 0.424722 0.185764 O\n0.000000 0.545227 0.319755 O\n0.500000 0.651645 0.436221 O\n0.000000 0.046793 0.818408 O\n0.500000 0.929897 0.682694 O\n0.000000 0.785331 0.564314 O\n0.500000 0.837516 0.055308 O\n0.000000 0.940583 0.184240 O\n0.500000 0.095178 0.315665 O\n0.000000 0.208714 0.430028 O\n0.500000 0.323954 0.555167 O\n0.000000 0.731770 0.938867 O\n0.500000 0.571510 0.819130 O\n0.000000 0.458593 0.681161 O\n",
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"elements": [
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"density": 4.116780139348019,
"density_atomic": 0.10972848354355667,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1225976",
"created_at": "2022-09-04T14:43:09.189625Z",
"structure_string": "Cs2 In2 Cu2 F12\n1.0\n-3.720406 3.947416 5.493194\n3.720406 -3.947416 5.493194\n3.720406 3.947416 -5.493194\nCs In Cu F\n2 2 2 12\ndirect\n0.859568 0.609568 0.250000 Cs\n0.140432 0.390432 0.750000 Cs\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.827629 0.077629 0.750000 F\n0.449054 0.699054 0.750000 F\n0.819768 0.670935 0.732425 F\n0.438510 0.087342 0.767575 F\n0.819768 0.087342 0.148833 F\n0.438510 0.670935 0.351167 F\n0.172371 0.922371 0.250000 F\n0.550946 0.300946 0.250000 F\n0.180232 0.329065 0.267575 F\n0.561490 0.912658 0.232425 F\n0.180232 0.912658 0.851167 F\n0.561490 0.329065 0.648833 F\n",
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"spacegroup": 74
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{
"id": "mp-1205751",
"created_at": "2022-09-04T14:43:09.191955Z",
"structure_string": "Ba2 U1 Be1 O6\n1.0\n0.000000 4.110642 4.110642\n4.110642 0.000000 4.110642\n4.110642 4.110642 0.000000\nBa U Be O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Be\n0.756725 0.243275 0.243275 O\n0.243275 0.756725 0.756725 O\n0.243275 0.756725 0.243275 O\n0.756725 0.243275 0.756725 O\n0.243275 0.243275 0.756725 O\n0.756725 0.756725 0.243275 O\n",
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{
"id": "mp-1190466",
"created_at": "2022-09-04T14:43:09.193175Z",
"structure_string": "Co2 Bi12 S4 O32\n1.0\n5.853016 -2.843005 -5.134780\n5.836930 2.843188 6.238394\n-0.000397 -11.371119 -0.000590\nCo Bi S O\n2 12 4 32\ndirect\n0.999989 0.000068 0.551001 Co\n0.999996 0.999999 0.050768 Co\n0.660311 0.647698 0.559166 Bi\n0.660204 0.647688 0.059144 Bi\n0.339819 0.352241 0.565360 Bi\n0.339736 0.352228 0.065421 Bi\n0.350529 0.692332 0.399250 Bi\n0.350478 0.692328 0.899272 Bi\n0.649564 0.307543 0.228323 Bi\n0.649547 0.307559 0.728341 Bi\n0.671024 0.008131 0.356994 Bi\n0.670893 0.008164 0.857054 Bi\n0.329188 0.991809 0.688392 Bi\n0.329052 0.991846 0.188481 Bi\n0.982408 0.713528 0.771564 S\n0.982437 0.713598 0.271745 S\n0.017577 0.286573 0.406430 S\n0.017495 0.286429 0.906105 S\n0.500057 0.499938 0.439899 O\n0.499898 0.499983 0.939940 O\n0.499994 0.500092 0.680203 O\n0.500008 0.499980 0.180131 O\n0.947731 0.805096 0.415345 O\n0.947752 0.804931 0.915163 O\n0.052065 0.195320 0.487190 O\n0.051891 0.195173 0.986869 O\n0.917489 0.810850 0.710223 O\n0.917584 0.810808 0.210310 O\n0.082374 0.189030 0.264009 O\n0.082332 0.188865 0.763698 O\n0.889938 0.566357 0.765267 O\n0.889950 0.566402 0.265498 O\n0.110274 0.433667 0.427393 O\n0.110229 0.433486 0.927068 O\n0.172557 0.686511 0.703929 O\n0.172603 0.686554 0.204142 O\n0.827443 0.313779 0.447348 O\n0.827374 0.313674 0.946990 O\n0.230545 0.940075 0.527083 O\n0.230413 0.940118 0.027124 O\n0.769643 0.059905 0.172295 O\n0.769488 0.059915 0.672346 O\n0.517477 0.814314 0.518707 O\n0.517394 0.814330 0.018714 O\n0.482667 0.185610 0.370205 O\n0.482573 0.185644 0.870264 O\n0.523993 0.818930 0.765893 O\n0.524131 0.818896 0.265839 O\n0.475916 0.180987 0.118422 O\n0.475968 0.181017 0.618402 O\n",
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{
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"structure_string": "Ce2 S4 N2 O16\n1.0\n5.348379 0.000000 0.000000\n0.000000 7.016349 0.000000\n0.000000 1.530943 8.998743\nCe S N O\n2 4 2 16\ndirect\n0.250000 0.195758 0.228160 Ce\n0.750000 0.804242 0.771840 Ce\n0.250000 0.724510 0.064583 S\n0.750000 0.275490 0.935417 S\n0.250000 0.811883 0.576262 S\n0.750000 0.188117 0.423738 S\n0.250000 0.316741 0.692820 N\n0.750000 0.683259 0.307180 N\n0.250000 0.924246 0.701740 O\n0.750000 0.075754 0.298260 O\n0.977561 0.276584 0.030007 O\n0.022439 0.723416 0.969993 O\n0.477561 0.723416 0.969993 O\n0.522439 0.276584 0.030007 O\n0.250000 0.903565 0.131059 O\n0.750000 0.096435 0.868941 O\n0.250000 0.552096 0.181103 O\n0.750000 0.447904 0.818897 O\n0.250000 0.938005 0.428416 O\n0.750000 0.061995 0.571584 O\n0.481311 0.691804 0.591723 O\n0.518689 0.308196 0.408277 O\n0.981311 0.308196 0.408277 O\n0.018689 0.691804 0.591723 O\n",
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{
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{
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{
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"structure_string": "Sr12 Pr8 B16 O48\n1.0\n7.403187 0.000000 0.000000\n0.000000 8.903286 0.000000\n0.000000 0.000000 16.796004\nSr Pr B O\n12 8 16 48\ndirect\n0.320672 0.349560 0.927300 Sr\n0.679328 0.650440 0.427300 Sr\n0.179328 0.849560 0.427300 Sr\n0.820672 0.150440 0.927300 Sr\n0.036849 0.327560 0.722127 Sr\n0.963151 0.672440 0.222127 Sr\n0.463151 0.827560 0.222127 Sr\n0.536849 0.172440 0.722127 Sr\n0.306866 0.351810 0.175546 Sr\n0.693134 0.648190 0.675546 Sr\n0.806866 0.148190 0.175546 Sr\n0.193134 0.851810 0.675546 Sr\n0.031163 0.329255 0.383646 Pr\n0.968837 0.670745 0.883646 Pr\n0.468837 0.829255 0.883646 Pr\n0.531163 0.170745 0.383646 Pr\n0.315520 0.465710 0.554672 Pr\n0.684480 0.534290 0.054672 Pr\n0.184480 0.965710 0.054672 Pr\n0.815520 0.034290 0.554672 Pr\n0.162237 0.061963 0.261439 B\n0.014985 0.370805 0.048933 B\n0.985015 0.629195 0.548933 B\n0.485015 0.870805 0.548933 B\n0.514985 0.129195 0.048933 B\n0.721692 0.355764 0.552440 B\n0.278308 0.644236 0.052440 B\n0.778308 0.855764 0.052440 B\n0.221692 0.144236 0.552440 B\n0.673478 0.451728 0.845602 B\n0.326522 0.548272 0.345602 B\n0.826522 0.951728 0.345602 B\n0.173478 0.048272 0.845602 B\n0.662237 0.438037 0.261439 B\n0.337763 0.561963 0.761439 B\n0.837763 0.938037 0.761439 B\n0.809497 0.491419 0.792758 O\n0.247596 0.719856 0.980798 O\n0.747596 0.780144 0.980798 O\n0.252404 0.219856 0.480798 O\n0.616663 0.259780 0.045585 O\n0.267870 0.218928 0.621302 O\n0.732130 0.781072 0.121302 O\n0.232130 0.718928 0.121302 O\n0.767870 0.281072 0.621302 O\n0.460948 0.055006 0.978858 O\n0.539052 0.944994 0.478858 O\n0.039052 0.555006 0.478858 O\n0.960948 0.444994 0.978858 O\n0.452560 0.073488 0.121280 O\n0.547440 0.926512 0.621280 O\n0.047440 0.573488 0.621280 O\n0.952560 0.426512 0.121280 O\n0.116663 0.240220 0.045585 O\n0.883337 0.759780 0.545585 O\n0.383337 0.740220 0.545585 O\n0.882815 0.060856 0.400570 O\n0.117185 0.939144 0.900570 O\n0.617185 0.560856 0.900570 O\n0.382815 0.439144 0.400570 O\n0.103559 0.191459 0.847828 O\n0.896441 0.808541 0.347828 O\n0.396441 0.691459 0.347828 O\n0.603559 0.308541 0.847828 O\n0.690503 0.991419 0.292758 O\n0.309497 0.008581 0.792758 O\n0.752404 0.280144 0.480798 O\n0.190503 0.508581 0.292758 O\n0.884163 0.038602 0.702362 O\n0.115837 0.961398 0.202362 O\n0.615837 0.538602 0.202362 O\n0.384163 0.461398 0.702362 O\n0.082611 0.204171 0.261059 O\n0.917389 0.795829 0.761059 O\n0.417389 0.704171 0.761059 O\n0.582611 0.295829 0.261059 O\n0.708819 0.971143 0.819220 O\n0.291181 0.028857 0.319220 O\n0.791181 0.471143 0.319220 O\n0.208819 0.528857 0.819220 O\n0.863327 0.992806 0.052675 O\n0.136673 0.007194 0.552675 O\n0.636673 0.492806 0.552675 O\n0.363327 0.507194 0.052675 O\n",
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"elements": [
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],
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"density": 4.679287545574492,
"density_atomic": 0.07587597289229854,
"volume": 1107.0698245837723,
"volume_molar": 7.936821803323793,
"formula_full": "Sr12 Pr8 B16 O48",
"formula_reduced": "Sr3Pr2(BO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -683.6060138,
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"updated_at": "2021-11-28T01:36:09.535000Z",
"spacegroup": 33
},
{
"id": "mp-10302",
"created_at": "2022-09-04T14:43:03.368781Z",
"structure_string": "Ba2 Sc1 Ir1 O6\n1.0\n0.000000 4.117789 4.117789\n4.117789 0.000000 4.117789\n4.117789 4.117789 0.000000\nBa Sc Ir O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ir\n0.742830 0.742830 0.257170 O\n0.257170 0.257170 0.742830 O\n0.742830 0.257170 0.742830 O\n0.257170 0.742830 0.742830 O\n0.257170 0.742830 0.257170 O\n0.742830 0.257170 0.257170 O\n",
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],
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"formula_full": "Ba2 Sc1 Ir1 O6",
"formula_reduced": "Ba2ScIrO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:57.043000Z",
"spacegroup": 225
},
{
"id": "mp-1218476",
"created_at": "2022-09-04T14:43:09.787843Z",
"structure_string": "Sr1 Ca3 Ti4 O12\n1.0\n7.762198 0.000000 0.000000\n0.000000 5.468838 0.000000\n0.000000 0.012084 5.508677\nSr Ca Ti O\n1 3 4 12\ndirect\n0.500000 0.495384 0.522790 Sr\n0.500000 0.005007 0.034054 Ca\n0.000000 0.505693 0.463834 Ca\n0.000000 0.998468 0.970144 Ca\n0.247791 0.002323 0.502355 Ti\n0.752519 0.502102 0.998802 Ti\n0.752209 0.002323 0.502355 Ti\n0.247481 0.502102 0.998802 Ti\n0.285715 0.208470 0.789955 O\n0.726341 0.280024 0.281252 O\n0.788951 0.782744 0.215349 O\n0.212415 0.710814 0.711907 O\n0.211049 0.782744 0.215349 O\n0.787585 0.710814 0.711907 O\n0.714285 0.208470 0.789955 O\n0.273659 0.280024 0.281252 O\n0.500000 0.569397 0.996980 O\n0.500000 0.949290 0.480462 O\n0.000000 0.431060 0.009210 O\n0.000000 0.072750 0.523285 O\n",
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"formula_full": "Sr1 Ca3 Ti4 O12",
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"spacegroup": 6
},
{
"id": "mp-754889",
"created_at": "2022-09-04T14:43:05.095215Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n-5.860548 -0.123237 0.069185\n2.223279 8.106508 -3.801928\n1.951539 -2.658295 -4.101722\nLi Mn B O\n2 4 4 12\ndirect\n0.665934 0.188597 0.253742 Li\n0.334067 0.811403 0.746257 Li\n0.749895 0.396091 0.768011 Mn\n0.753447 0.876500 0.272241 Mn\n0.246549 0.123494 0.727763 Mn\n0.250090 0.603917 0.231987 Mn\n0.744109 0.059841 0.774930 B\n0.734597 0.532074 0.271347 B\n0.265401 0.467927 0.728659 B\n0.255896 0.940158 0.225065 B\n0.834702 0.076811 0.560687 O\n0.875134 0.563452 0.102419 O\n0.718302 0.401893 0.385767 O\n0.681339 0.182473 0.871060 O\n0.612670 0.637998 0.299055 O\n0.301143 0.073494 0.123132 O\n0.698862 0.926503 0.876860 O\n0.387328 0.362000 0.700957 O\n0.318665 0.817524 0.128935 O\n0.281697 0.598106 0.614236 O\n0.124868 0.436553 0.897586 O\n0.165304 0.923191 0.439308 O\n",
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],
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"volume": 252.38459795163624,
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"formula_full": "Li2 Mn4 B4 O12",
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]
}