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{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
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"elements": [
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"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
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"energy": -1014.0917018,
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
"id": "mp-1225508",
"created_at": "2022-09-04T14:45:13.768809Z",
"structure_string": "Er2 Se3\n1.0\n3.947039 0.000000 0.000000\n0.000000 3.947039 0.000000\n0.000000 0.000000 8.057415\nEr Se\n2 3\ndirect\n0.500000 0.000000 0.762025 Er\n0.000000 0.500000 0.237975 Er\n0.000000 0.500000 0.865948 Se\n0.500000 0.000000 0.134052 Se\n0.500000 0.500000 0.500000 Se\n",
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{
"id": "mp-667281",
"created_at": "2022-09-04T14:45:13.770127Z",
"structure_string": "S12 N12 Cl12 O12\n1.0\n11.616822 0.000000 0.000000\n0.000000 5.831088 0.000000\n0.000000 4.425169 13.582958\nS N Cl O\n12 12 12 12\ndirect\n0.523988 0.281952 0.855619 S\n0.023988 0.718048 0.644381 S\n0.476012 0.718048 0.144381 S\n0.901261 0.549610 0.819474 S\n0.787147 0.742293 0.642379 S\n0.712853 0.742293 0.142379 S\n0.287147 0.257707 0.857621 S\n0.401261 0.450390 0.680526 S\n0.212853 0.257707 0.357621 S\n0.098739 0.450390 0.180526 S\n0.976012 0.281952 0.355619 S\n0.598739 0.549610 0.319474 S\n0.005898 0.527863 0.750644 N\n0.407630 0.151867 0.902516 N\n0.092370 0.151867 0.402516 N\n0.994102 0.472137 0.249356 N\n0.713611 0.645518 0.259238 N\n0.907630 0.848133 0.597484 N\n0.592370 0.848133 0.097484 N\n0.213611 0.354482 0.240762 N\n0.505898 0.472137 0.749356 N\n0.286389 0.354482 0.740762 N\n0.786389 0.645518 0.759238 N\n0.494102 0.527863 0.250644 N\n0.243516 0.555276 0.401849 Cl\n0.756484 0.444724 0.598151 Cl\n0.616668 0.002323 0.838490 Cl\n0.116668 0.997677 0.661510 Cl\n0.059615 0.188410 0.118540 Cl\n0.440385 0.188410 0.618540 Cl\n0.383332 0.997677 0.161510 Cl\n0.940385 0.811590 0.881460 Cl\n0.883332 0.002323 0.338490 Cl\n0.256484 0.555276 0.901849 Cl\n0.559615 0.811590 0.381460 Cl\n0.743516 0.444724 0.098151 Cl\n0.695570 0.908151 0.603855 O\n0.089265 0.614803 0.582717 O\n0.386174 0.668755 0.602052 O\n0.195570 0.091849 0.896145 O\n0.113826 0.668755 0.102052 O\n0.886174 0.331245 0.897948 O\n0.589265 0.385197 0.917283 O\n0.804430 0.908151 0.103855 O\n0.410735 0.614803 0.082717 O\n0.613826 0.331245 0.397948 O\n0.910735 0.385197 0.417283 O\n0.304430 0.091849 0.396145 O\n",
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{
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"structure_string": "Cs1 Sn1 O3\n1.0\n4.274027 0.000000 0.000000\n0.000000 4.274027 0.000000\n0.000000 0.000000 4.274027\nCs Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "K4 Te6 O24\n1.0\n0.000000 7.593100 11.074111\n3.311610 0.000000 11.074111\n3.311610 7.593100 0.000000\nK Te O\n4 6 24\ndirect\n0.298310 0.057756 0.741420 K\n0.902514 0.741420 0.057756 K\n0.508580 0.347486 0.951690 K\n0.192244 0.951690 0.347486 K\n0.255299 0.244701 0.244701 Te\n0.005299 0.994701 0.994701 Te\n0.629097 0.477468 0.498449 Te\n0.394986 0.498449 0.477468 Te\n0.751551 0.855014 0.620903 Te\n0.772532 0.620903 0.855014 Te\n0.139038 0.241325 0.184290 O\n0.435347 0.184290 0.241325 O\n0.065710 0.814653 0.110962 O\n0.008675 0.110962 0.814653 O\n0.733143 0.378109 0.640958 O\n0.247789 0.640958 0.378109 O\n0.609042 0.002211 0.516857 O\n0.871891 0.516857 0.002211 O\n0.696680 0.580982 0.394826 O\n0.327512 0.394826 0.580982 O\n0.855174 0.922488 0.553320 O\n0.669018 0.553320 0.922488 O\n0.658830 0.766522 0.712136 O\n0.862512 0.712136 0.766522 O\n0.537864 0.387488 0.591170 O\n0.483478 0.591170 0.387488 O\n0.319783 0.789369 0.797861 O\n0.092988 0.797861 0.789369 O\n0.452139 0.157012 0.930217 O\n0.460631 0.930217 0.157012 O\n0.930726 0.166298 0.209231 O\n0.693745 0.209231 0.166298 O\n0.040769 0.556255 0.319274 O\n0.083702 0.319274 0.556255 O\n",
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{
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"structure_string": "Na2 Ge2 Au2\n1.0\n-2.256256 3.685299 3.808241\n2.256256 -3.685299 3.808241\n2.256256 3.685299 -3.808241\nNa Ge Au\n2 2 2\ndirect\n0.219045 0.719045 0.500000 Na\n0.592844 0.592844 0.000000 Na\n0.998960 0.323467 0.675494 Ge\n0.647973 0.323467 0.324506 Ge\n0.202091 0.999519 0.202572 Au\n0.796947 0.999519 0.797428 Au\n",
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{
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{
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{
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"created_at": "2022-09-04T14:45:13.782660Z",
"structure_string": "Cd16 Ge16 O48\n1.0\n-6.319365 6.319365 6.238297\n6.319365 -6.319365 6.238297\n6.319365 6.319365 -6.238297\nCd Ge O\n16 16 48\ndirect\n0.125000 0.375000 0.250000 Cd\n0.125000 0.875000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.875000 0.750000 Cd\n0.499113 0.999113 0.500000 Cd\n0.249113 0.249113 0.000000 Cd\n0.750887 0.750887 0.000000 Cd\n0.000887 0.500887 0.500000 Cd\n0.242414 0.112232 0.618003 Cd\n0.874412 0.992414 0.630182 Cd\n0.362232 0.244230 0.369818 Cd\n0.494230 0.624412 0.381997 Cd\n0.007586 0.637768 0.881997 Cd\n0.375588 0.757586 0.869818 Cd\n0.887768 0.505770 0.130182 Cd\n0.755770 0.125588 0.118003 Cd\n0.737957 0.599235 0.607591 Ge\n0.380367 0.487957 0.638722 Ge\n0.849235 0.741644 0.361278 Ge\n0.991644 0.130367 0.392409 Ge\n0.512043 0.150765 0.892409 Ge\n0.869633 0.262043 0.861278 Ge\n0.400765 0.008356 0.138722 Ge\n0.258356 0.619633 0.107591 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n0.625000 0.875000 0.250000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.375000 0.750000 Ge\n0.625000 0.375000 0.750000 Ge\n0.944435 0.380493 0.641407 O\n0.553029 0.694435 0.063942 O\n0.630493 0.489086 0.936058 O\n0.739086 0.303029 0.358593 O\n0.305565 0.369507 0.858593 O\n0.696971 0.055565 0.436058 O\n0.619507 0.260914 0.563942 O\n0.510914 0.446971 0.141407 O\n0.220911 0.740395 0.649319 O\n0.821592 0.970911 0.980516 O\n0.990395 0.841076 0.019484 O\n0.091076 0.571592 0.350681 O\n0.029089 0.009605 0.850681 O\n0.428408 0.779089 0.519484 O\n0.259605 0.908924 0.480516 O\n0.158924 0.178408 0.149319 O\n0.709349 0.750148 0.613780 O\n0.345569 0.459349 0.459201 O\n0.000148 0.886368 0.540799 O\n0.712378 0.557086 0.747927 O\n0.136368 0.095569 0.386220 O\n0.904431 0.290651 0.040799 O\n0.249852 0.863632 0.959201 O\n0.113632 0.654431 0.113780 O\n0.589928 0.452847 0.414279 O\n0.425649 0.339928 0.637081 O\n0.702847 0.788568 0.362919 O\n0.038568 0.175649 0.585721 O\n0.660072 0.297153 0.085721 O\n0.824351 0.410072 0.862919 O\n0.547153 0.961432 0.137081 O\n0.211432 0.574351 0.914279 O\n0.273540 0.486471 0.161251 O\n0.362289 0.023540 0.287070 O\n0.736471 0.075220 0.712930 O\n0.325220 0.112289 0.838749 O\n0.976460 0.263529 0.338749 O\n0.887711 0.726460 0.212930 O\n0.513529 0.674780 0.787070 O\n0.924780 0.637711 0.661251 O\n0.440841 0.785549 0.247927 O\n0.442914 0.190841 0.155292 O\n0.035549 0.287622 0.844708 O\n0.537622 0.192914 0.752073 O\n0.809159 0.964451 0.252073 O\n0.807086 0.559159 0.344708 O\n0.214451 0.462378 0.655292 O\n0.540651 0.999852 0.886220 O\n",
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"formula_full": "Cd16 Ge16 O48",
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{
"id": "mp-1209499",
"created_at": "2022-09-04T14:45:13.788333Z",
"structure_string": "Rb4 Cd4 O6\n1.0\n6.838175 0.000000 0.000000\n0.000000 6.626011 0.000000\n0.000000 3.244989 6.320446\nRb Cd O\n4 4 6\ndirect\n0.647302 0.172521 0.083375 Rb\n0.352698 0.827479 0.916625 Rb\n0.147302 0.827479 0.416625 Rb\n0.852698 0.172521 0.583375 Rb\n0.879230 0.663488 0.077472 Cd\n0.120770 0.336512 0.922528 Cd\n0.379230 0.336512 0.422528 Cd\n0.620770 0.663488 0.577472 Cd\n0.618101 0.610679 0.282073 O\n0.381899 0.389321 0.717927 O\n0.118101 0.389321 0.217927 O\n0.881899 0.610679 0.782073 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Rb4 Cd4 O6",
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{
"id": "mp-1194584",
"created_at": "2022-09-04T14:45:13.793329Z",
"structure_string": "Hg6 Te4 Se2 O20\n1.0\n5.583035 0.000000 0.000000\n0.000000 8.658624 0.000000\n0.000000 3.744305 10.734187\nHg Te Se O\n6 4 2 20\ndirect\n0.580110 0.683031 0.702018 Hg\n0.080110 0.316969 0.297982 Hg\n0.595477 0.989500 0.884162 Hg\n0.095477 0.010500 0.115838 Hg\n0.580964 0.992038 0.372137 Hg\n0.080964 0.007962 0.627863 Hg\n0.102565 0.707191 0.943015 Te\n0.602565 0.292809 0.056985 Te\n0.567267 0.272069 0.552500 Te\n0.067267 0.727931 0.447500 Te\n0.580752 0.644277 0.217467 Se\n0.080752 0.355723 0.782533 Se\n0.779121 0.146763 0.485469 O\n0.279121 0.853237 0.514531 O\n0.236395 0.882625 0.987990 O\n0.736395 0.117375 0.012010 O\n0.755820 0.750393 0.099034 O\n0.255820 0.249607 0.900966 O\n0.905243 0.843046 0.808390 O\n0.405243 0.156954 0.191610 O\n0.453200 0.088098 0.686076 O\n0.953200 0.911902 0.313924 O\n0.417165 0.768610 0.274363 O\n0.917165 0.231390 0.725637 O\n0.755543 0.525810 0.334544 O\n0.255543 0.474190 0.665456 O\n0.393020 0.525068 0.168685 O\n0.893020 0.474932 0.831315 O\n0.289616 0.244689 0.462265 O\n0.789616 0.755311 0.537735 O\n0.391644 0.699555 0.857213 O\n0.891644 0.300445 0.142787 O\n",
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"formula_full": "Hg6 Te4 Se2 O20",
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}
]
}