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{
"id": "mp-754587",
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"structure_string": "K4 Be4 O6\n1.0\n8.187798 0.000000 0.000000\n0.000000 4.956229 0.000000\n0.000000 2.723950 5.832448\nK Be O\n4 4 6\ndirect\n0.354242 0.785463 0.920685 K\n0.145758 0.785463 0.420685 K\n0.854242 0.214537 0.579315 K\n0.645758 0.214537 0.079315 K\n0.509417 0.697173 0.503822 Be\n0.009417 0.302827 0.996178 Be\n0.990583 0.697173 0.003822 Be\n0.490583 0.302827 0.496178 Be\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.958888 0.610845 0.796936 O\n0.458888 0.389155 0.703064 O\n0.541112 0.610845 0.296936 O\n0.041112 0.389155 0.203064 O\n",
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{
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{
"id": "mp-1224082",
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"structure_string": "K1 Ti12 Se16\n1.0\n7.168444 0.000000 0.000000\n-0.005954 9.964272 0.000000\n-3.576423 -4.974314 8.611267\nK Ti Se\n1 12 16\ndirect\n0.000000 0.000000 0.000000 K\n0.558546 0.359720 0.868290 Ti\n0.060351 0.360242 0.868741 Ti\n0.371081 0.131188 0.491228 Ti\n0.868882 0.132144 0.490906 Ti\n0.444497 0.509148 0.641224 Ti\n0.945787 0.508734 0.640031 Ti\n0.939649 0.639758 0.131259 Ti\n0.441454 0.640280 0.131710 Ti\n0.131118 0.867856 0.509094 Ti\n0.628919 0.868812 0.508772 Ti\n0.054213 0.491266 0.359969 Ti\n0.555503 0.490852 0.358776 Ti\n0.974604 0.050541 0.697455 Se\n0.474070 0.050233 0.698549 Se\n0.800849 0.301451 0.351546 Se\n0.302781 0.302543 0.353035 Se\n0.100827 0.647364 0.949562 Se\n0.599829 0.648286 0.949728 Se\n0.525930 0.949767 0.301451 Se\n0.025396 0.949459 0.302545 Se\n0.697219 0.697457 0.646965 Se\n0.199151 0.698549 0.648454 Se\n0.400171 0.351714 0.050272 Se\n0.899173 0.352636 0.050438 Se\n0.792013 0.667061 0.333634 Se\n0.291753 0.666448 0.333117 Se\n0.708247 0.333552 0.666883 Se\n0.207987 0.332939 0.666366 Se\n",
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"density": 5.066919238324788,
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"volume": 615.0883851089626,
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"formula_full": "K1 Ti12 Se16",
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{
"id": "mp-1038488",
"created_at": "2022-09-04T14:46:24.058751Z",
"structure_string": "Mg30 Cd1 Bi1 O32\n1.0\n8.676271 0.000000 0.000000\n0.000000 8.676271 0.000000\n0.000000 0.000000 8.672121\nMg Cd Bi O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244628 0.244628 0.000000 Mg\n0.755372 0.244628 0.000000 Mg\n0.244628 0.755372 0.000000 Mg\n0.755372 0.755372 0.000000 Mg\n0.249249 0.249249 0.500000 Mg\n0.750751 0.249249 0.500000 Mg\n0.249249 0.750751 0.500000 Mg\n0.750751 0.750751 0.500000 Mg\n0.251051 0.000000 0.252163 Mg\n0.748949 0.000000 0.252163 Mg\n0.242997 0.500000 0.256641 Mg\n0.757003 0.500000 0.256641 Mg\n0.251051 0.000000 0.747837 Mg\n0.748949 0.000000 0.747837 Mg\n0.242997 0.500000 0.743359 Mg\n0.757003 0.500000 0.743359 Mg\n0.000000 0.251051 0.252163 Mg\n0.500000 0.242997 0.256641 Mg\n0.000000 0.748949 0.252163 Mg\n0.500000 0.757003 0.256641 Mg\n0.000000 0.251051 0.747837 Mg\n0.500000 0.242997 0.743359 Mg\n0.000000 0.748949 0.747837 Mg\n0.500000 0.757003 0.743359 Mg\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.265724 O\n0.500000 0.000000 0.253825 O\n0.000000 0.500000 0.253825 O\n0.500000 0.500000 0.267865 O\n0.000000 0.000000 0.734276 O\n0.500000 0.000000 0.746175 O\n0.000000 0.500000 0.746175 O\n0.500000 0.500000 0.732135 O\n0.251227 0.251227 0.248586 O\n0.748773 0.251227 0.248586 O\n0.251227 0.748773 0.248586 O\n0.748773 0.748773 0.248586 O\n0.251227 0.251227 0.751414 O\n0.748773 0.251227 0.751414 O\n0.251227 0.748773 0.751414 O\n0.748773 0.748773 0.751414 O\n0.264290 0.000000 0.000000 O\n0.735710 0.000000 0.000000 O\n0.234052 0.500000 0.000000 O\n0.765948 0.500000 0.000000 O\n0.252210 0.000000 0.500000 O\n0.747790 0.000000 0.500000 O\n0.248574 0.500000 0.500000 O\n0.751426 0.500000 0.500000 O\n0.000000 0.264290 0.000000 O\n0.500000 0.234052 0.000000 O\n0.000000 0.735710 0.000000 O\n0.500000 0.765948 0.000000 O\n0.000000 0.252210 0.500000 O\n0.500000 0.248574 0.500000 O\n0.000000 0.747790 0.500000 O\n0.500000 0.751426 0.500000 O\n",
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"elements": [
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"density": 3.9745114082461694,
"density_atomic": 0.09803664218666239,
"volume": 652.8171362513987,
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"formula_full": "Mg30 Cd1 Bi1 O32",
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"formula_anonymous": "ABC30D32",
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{
"id": "mp-1101018",
"created_at": "2022-09-04T14:46:23.995079Z",
"structure_string": "Ti4 Zn8 O16\n1.0\n6.084990 0.000000 0.000000\n0.000000 6.084990 0.000000\n0.000000 0.000000 8.470196\nTi Zn O\n4 8 16\ndirect\n0.238584 0.500000 0.250000 Ti\n0.500000 0.761416 0.500000 Ti\n0.500000 0.238584 0.000000 Ti\n0.761416 0.500000 0.750000 Ti\n0.000000 0.243215 0.000000 Zn\n0.000000 0.756785 0.500000 Zn\n0.253828 0.253828 0.625000 Zn\n0.253828 0.746172 0.875000 Zn\n0.243215 0.000000 0.250000 Zn\n0.756785 0.000000 0.750000 Zn\n0.746172 0.253828 0.375000 Zn\n0.746172 0.746172 0.125000 Zn\n0.515797 0.733705 0.733098 O\n0.515797 0.266295 0.766902 O\n0.734298 0.974377 0.498574 O\n0.734298 0.025623 0.001426 O\n0.733705 0.515797 0.516902 O\n0.733705 0.484203 0.983098 O\n0.974377 0.734298 0.751426 O\n0.974377 0.265702 0.748574 O\n0.025623 0.734298 0.248574 O\n0.025623 0.265702 0.251426 O\n0.266295 0.515797 0.483098 O\n0.266295 0.484203 0.016902 O\n0.265702 0.974377 0.501426 O\n0.265702 0.025623 0.998574 O\n0.484203 0.733705 0.266902 O\n0.484203 0.266295 0.233098 O\n",
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"formula_full": "Ti4 Zn8 O16",
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{
"id": "mp-1075490",
"created_at": "2022-09-04T14:46:24.370437Z",
"structure_string": "Mg10 Si12\n1.0\n3.762290 0.000000 0.000000\n0.000000 7.462234 0.000000\n0.000000 1.055829 15.126134\nMg Si\n10 12\ndirect\n0.500000 0.947109 0.980325 Mg\n0.500000 0.482174 0.512258 Mg\n0.500000 0.917909 0.332319 Mg\n0.000000 0.162526 0.611681 Mg\n0.000000 0.234825 0.825371 Mg\n0.000000 0.771000 0.142042 Mg\n0.000000 0.256331 0.381055 Mg\n0.500000 0.794683 0.633164 Mg\n0.000000 0.617369 0.944208 Mg\n0.000000 0.229066 0.058498 Mg\n0.500000 0.517268 0.075004 Si\n0.500000 0.337651 0.939280 Si\n0.500000 0.072046 0.488444 Si\n0.000000 0.838430 0.488357 Si\n0.000000 0.098223 0.225846 Si\n0.500000 0.791707 0.823605 Si\n0.000000 0.495826 0.668898 Si\n0.000000 0.619028 0.374385 Si\n0.500000 0.586317 0.270323 Si\n0.500000 0.496182 0.770076 Si\n0.000000 0.930820 0.752424 Si\n0.500000 0.299883 0.206066 Si\n",
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{
"id": "mp-1190623",
"created_at": "2022-09-04T14:46:24.387314Z",
"structure_string": "Ba8 Zn4 S12\n1.0\n4.299729 0.000000 0.000000\n0.000000 8.909693 0.000000\n0.000000 0.000000 17.204321\nBa Zn S\n8 4 12\ndirect\n0.750000 0.752731 0.956255 Ba\n0.750000 0.252731 0.543745 Ba\n0.250000 0.247269 0.043745 Ba\n0.250000 0.747269 0.456255 Ba\n0.250000 0.580908 0.713431 Ba\n0.250000 0.080908 0.786569 Ba\n0.750000 0.419092 0.286569 Ba\n0.750000 0.919092 0.213431 Ba\n0.750000 0.364892 0.865246 Zn\n0.750000 0.864892 0.634754 Zn\n0.250000 0.635108 0.134754 Zn\n0.250000 0.135108 0.365246 Zn\n0.750000 0.319659 0.729330 S\n0.750000 0.819659 0.770670 S\n0.250000 0.680341 0.270670 S\n0.250000 0.180341 0.229330 S\n0.750000 0.129816 0.928113 S\n0.750000 0.629816 0.571887 S\n0.250000 0.870184 0.071887 S\n0.250000 0.370184 0.428113 S\n0.250000 0.492850 0.898404 S\n0.250000 0.992850 0.601596 S\n0.750000 0.507150 0.101596 S\n0.750000 0.007150 0.398404 S\n",
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{
"id": "mp-775762",
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"structure_string": "Ag4 P4 O12\n1.0\n4.050258 0.000000 0.000000\n0.000000 5.872686 0.000000\n0.000000 4.391681 11.129573\nAg P O\n4 4 12\ndirect\n0.859633 0.318131 0.909525 Ag\n0.359633 0.681869 0.590475 Ag\n0.640367 0.318131 0.409525 Ag\n0.140367 0.681869 0.090475 Ag\n0.511785 0.845309 0.828956 P\n0.011785 0.154691 0.671044 P\n0.988215 0.845309 0.328956 P\n0.488215 0.154691 0.171044 P\n0.680781 0.853912 0.939080 O\n0.350508 0.613148 0.829735 O\n0.257161 0.074915 0.787067 O\n0.757161 0.925085 0.712933 O\n0.850508 0.386852 0.670265 O\n0.180781 0.146088 0.560920 O\n0.819219 0.853912 0.439080 O\n0.149492 0.613148 0.329735 O\n0.242839 0.074915 0.287067 O\n0.742839 0.925085 0.212933 O\n0.649492 0.386852 0.170265 O\n0.319219 0.146088 0.060920 O\n",
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{
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"structure_string": "Ba2 Sn12 Ru6\n1.0\n4.117378 -13.260424 0.000000\n4.117378 13.260424 0.000000\n0.000000 0.000000 4.478935\nBa Sn Ru\n2 12 6\ndirect\n0.411697 0.588303 0.250000 Ba\n0.588303 0.411697 0.750000 Ba\n0.865053 0.134947 0.250000 Sn\n0.134947 0.865053 0.750000 Sn\n0.239311 0.147455 0.250000 Sn\n0.147455 0.239311 0.750000 Sn\n0.760689 0.852545 0.750000 Sn\n0.852545 0.760689 0.250000 Sn\n0.249787 0.750213 0.250000 Sn\n0.750213 0.249787 0.750000 Sn\n0.486314 0.132927 0.250000 Sn\n0.132927 0.486314 0.750000 Sn\n0.513686 0.867073 0.750000 Sn\n0.867073 0.513686 0.250000 Sn\n0.596309 0.026609 0.250000 Ru\n0.026609 0.596309 0.750000 Ru\n0.403691 0.973391 0.750000 Ru\n0.973391 0.403691 0.250000 Ru\n0.961980 0.038020 0.250000 Ru\n0.038020 0.961980 0.750000 Ru\n",
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{
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{
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{
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"structure_string": "Pd4 S8\n1.0\n5.501706 0.000000 0.000000\n0.000000 5.593919 0.000000\n0.000000 0.000000 8.607088\nPd S\n4 8\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.604188 0.110293 0.073108 S\n0.104188 0.389707 0.926892 S\n0.395812 0.610293 0.426892 S\n0.895812 0.889707 0.573108 S\n0.104188 0.110293 0.426892 S\n0.604188 0.389707 0.573108 S\n0.895812 0.610293 0.073108 S\n0.395812 0.889707 0.926892 S\n",
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"formula_full": "Pd4 S8",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:37:34.729000Z",
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]
}