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{
"id": "mp-29881",
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"structure_string": "Ca3 Si1 Br2\n1.0\n-2.141219 2.141219 9.566545\n2.141219 -2.141219 9.566545\n2.141219 2.141219 -9.566545\nCa Si Br\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.644500 0.644500 0.000000 Ca\n0.355500 0.355500 0.000000 Ca\n0.500000 0.500000 0.000000 Si\n0.814202 0.814202 0.000000 Br\n0.185798 0.185798 0.000000 Br\n",
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{
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"structure_string": "Cs12 Na8 Sn4 P12\n1.0\n3.461474 -10.318573 0.000000\n3.461474 10.318573 0.000000\n0.000000 0.000000 16.558183\nCs Na Sn P\n12 8 4 12\ndirect\n0.941420 0.607256 0.827288 Cs\n0.558580 0.892744 0.327288 Cs\n0.392744 0.058580 0.172712 Cs\n0.058580 0.392744 0.172712 Cs\n0.892744 0.558580 0.327288 Cs\n0.441420 0.107256 0.672712 Cs\n0.607256 0.941420 0.827288 Cs\n0.267491 0.267491 0.321345 Cs\n0.767491 0.767491 0.178655 Cs\n0.232509 0.232509 0.821345 Cs\n0.732509 0.732509 0.678655 Cs\n0.107256 0.441420 0.672712 Cs\n0.919396 0.080604 0.000000 Na\n0.580604 0.419396 0.500000 Na\n0.080604 0.919396 0.000000 Na\n0.419396 0.580604 0.500000 Na\n0.754097 0.245903 0.000000 Na\n0.745903 0.254097 0.500000 Na\n0.245903 0.754097 0.000000 Na\n0.254097 0.745903 0.500000 Na\n0.587397 0.412603 0.000000 Sn\n0.912603 0.087397 0.500000 Sn\n0.412603 0.587397 0.000000 Sn\n0.087397 0.912603 0.500000 Sn\n0.875238 0.561099 0.091305 P\n0.438901 0.124762 0.908695 P\n0.624762 0.938901 0.591305 P\n0.938901 0.624762 0.591305 P\n0.124762 0.438901 0.908695 P\n0.561099 0.875238 0.091305 P\n0.375238 0.061099 0.408695 P\n0.200781 0.200781 0.582367 P\n0.700781 0.700781 0.917633 P\n0.299219 0.299219 0.082367 P\n0.061099 0.375238 0.408695 P\n0.799219 0.799219 0.417633 P\n",
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"formula_full": "Cs12 Na8 Sn4 P12",
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"spacegroup": 64
},
{
"id": "mp-1039831",
"created_at": "2022-09-04T14:47:13.177794Z",
"structure_string": "Mg30 Cd1 Si1 O32\n1.0\n8.594666 0.000000 0.000000\n0.000000 8.594666 0.000000\n0.000000 0.000000 8.597517\nMg Cd Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249159 0.249159 0.000000 Mg\n0.249159 0.750841 0.000000 Mg\n0.750841 0.249159 0.000000 Mg\n0.750841 0.750841 0.000000 Mg\n0.249989 0.249989 0.500000 Mg\n0.249989 0.750011 0.500000 Mg\n0.750011 0.249989 0.500000 Mg\n0.750011 0.750011 0.500000 Mg\n0.000000 0.251223 0.251224 Mg\n0.000000 0.748777 0.251224 Mg\n0.500000 0.247922 0.252067 Mg\n0.500000 0.752078 0.252067 Mg\n0.000000 0.251223 0.748776 Mg\n0.000000 0.748777 0.748776 Mg\n0.500000 0.247922 0.747933 Mg\n0.500000 0.752078 0.747933 Mg\n0.251223 0.000000 0.251224 Mg\n0.247922 0.500000 0.252067 Mg\n0.748777 0.000000 0.251224 Mg\n0.752078 0.500000 0.252067 Mg\n0.251223 0.000000 0.748776 Mg\n0.247922 0.500000 0.747933 Mg\n0.748777 0.000000 0.748776 Mg\n0.752078 0.500000 0.747933 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.259749 O\n0.000000 0.500000 0.253019 O\n0.500000 0.000000 0.253019 O\n0.500000 0.500000 0.264247 O\n0.000000 0.000000 0.740251 O\n0.000000 0.500000 0.746981 O\n0.500000 0.000000 0.746981 O\n0.500000 0.500000 0.735753 O\n0.249980 0.249980 0.249198 O\n0.249980 0.750020 0.249198 O\n0.750020 0.249980 0.249198 O\n0.750020 0.750020 0.249198 O\n0.249980 0.249980 0.750802 O\n0.249980 0.750020 0.750802 O\n0.750020 0.249980 0.750802 O\n0.750020 0.750020 0.750802 O\n0.000000 0.257641 0.000000 O\n0.000000 0.742359 0.000000 O\n0.500000 0.237074 0.000000 O\n0.500000 0.762926 0.000000 O\n0.000000 0.250907 0.500000 O\n0.000000 0.749093 0.500000 O\n0.500000 0.248267 0.500000 O\n0.500000 0.751733 0.500000 O\n0.257641 0.000000 0.000000 O\n0.237074 0.500000 0.000000 O\n0.742359 0.000000 0.000000 O\n0.762926 0.500000 0.000000 O\n0.250907 0.000000 0.500000 O\n0.248267 0.500000 0.500000 O\n0.749093 0.000000 0.500000 O\n0.751733 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 3.6125091189334335,
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"volume": 635.0838244550748,
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"formula_full": "Mg30 Cd1 Si1 O32",
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"spacegroup": 123
},
{
"id": "mp-1039826",
"created_at": "2022-09-04T14:47:13.180415Z",
"structure_string": "Rb1 Na1 Mg30 O31\n1.0\n8.684367 0.000000 0.000000\n0.000000 8.684367 0.000000\n0.000000 0.000000 8.617795\nRb Na Mg O\n1 1 30 31\ndirect\n0.500000 0.500000 0.997315 Rb\n0.000000 0.000000 0.997934 Na\n0.500000 0.000000 0.993888 Mg\n0.000000 0.500000 0.993888 Mg\n0.000000 0.000000 0.518078 Mg\n0.500000 0.000000 0.502658 Mg\n0.000000 0.500000 0.502658 Mg\n0.500000 0.500000 0.499728 Mg\n0.245710 0.245710 0.000844 Mg\n0.754290 0.245710 0.000844 Mg\n0.245710 0.754290 0.000844 Mg\n0.754290 0.754290 0.000844 Mg\n0.248813 0.248813 0.499328 Mg\n0.751187 0.248813 0.499328 Mg\n0.248813 0.751187 0.499328 Mg\n0.751187 0.751187 0.499328 Mg\n0.274457 0.000000 0.246682 Mg\n0.725543 0.000000 0.246682 Mg\n0.250206 0.500000 0.251407 Mg\n0.749794 0.500000 0.251407 Mg\n0.248530 0.000000 0.755371 Mg\n0.751470 0.000000 0.755371 Mg\n0.248072 0.500000 0.747550 Mg\n0.751928 0.500000 0.747550 Mg\n0.000000 0.274457 0.246682 Mg\n0.500000 0.250206 0.251407 Mg\n0.000000 0.725543 0.246682 Mg\n0.500000 0.749794 0.251407 Mg\n0.000000 0.248530 0.755371 Mg\n0.500000 0.248072 0.747550 Mg\n0.000000 0.751470 0.755371 Mg\n0.500000 0.751928 0.747550 Mg\n0.500000 0.000000 0.260453 O\n0.000000 0.500000 0.260453 O\n0.500000 0.500000 0.278140 O\n0.000000 0.000000 0.743283 O\n0.500000 0.000000 0.742247 O\n0.000000 0.500000 0.742247 O\n0.500000 0.500000 0.719567 O\n0.244735 0.244735 0.250292 O\n0.755265 0.244735 0.250292 O\n0.244735 0.755265 0.250292 O\n0.755265 0.755265 0.250292 O\n0.248413 0.248413 0.749458 O\n0.751587 0.248413 0.749458 O\n0.248413 0.751587 0.749458 O\n0.751587 0.751587 0.749458 O\n0.255931 0.000000 0.005963 O\n0.744069 0.000000 0.005963 O\n0.221681 0.500000 0.002992 O\n0.778319 0.500000 0.002992 O\n0.241779 0.000000 0.491184 O\n0.758221 0.000000 0.491184 O\n0.243143 0.500000 0.498296 O\n0.756857 0.500000 0.498296 O\n0.000000 0.255931 0.005963 O\n0.500000 0.221681 0.002992 O\n0.000000 0.744069 0.005963 O\n0.500000 0.778319 0.002992 O\n0.000000 0.241779 0.491184 O\n0.500000 0.243143 0.498296 O\n0.000000 0.758221 0.491184 O\n0.500000 0.756857 0.498296 O\n",
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"elements": [
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],
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"formula_full": "Rb1 Na1 Mg30 O31",
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{
"id": "mp-684887",
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"structure_string": "Fe48 N22\n1.0\n5.464411 4.313310 0.000000\n-5.464411 4.313310 0.000000\n0.000000 0.016843 14.159725\nFe N\n48 22\ndirect\n0.183656 0.062035 0.972244 Fe\n0.191014 0.064813 0.638257 Fe\n0.193732 0.068701 0.303735 Fe\n0.688004 0.066268 0.861089 Fe\n0.564857 0.186416 0.694266 Fe\n0.685369 0.062297 0.527242 Fe\n0.564984 0.185611 0.359040 Fe\n0.686038 0.067011 0.198148 Fe\n0.566103 0.189767 0.029873 Fe\n0.437034 0.318299 0.859763 Fe\n0.435553 0.314261 0.527379 Fe\n0.449449 0.312805 0.195199 Fe\n0.685739 0.564447 0.972621 Fe\n0.068701 0.193732 0.803735 Fe\n0.681701 0.562966 0.640237 Fe\n0.062035 0.183656 0.472244 Fe\n0.687195 0.550551 0.304801 Fe\n0.064813 0.191014 0.138257 Fe\n0.937703 0.314631 0.972758 Fe\n0.813584 0.435143 0.805734 Fe\n0.933732 0.311996 0.638911 Fe\n0.810233 0.433897 0.470127 Fe\n0.932989 0.313962 0.301852 Fe\n0.814389 0.435016 0.140960 Fe\n0.067011 0.686038 0.698148 Fe\n0.185611 0.564984 0.859040 Fe\n0.189767 0.566103 0.529873 Fe\n0.066268 0.688004 0.361089 Fe\n0.186416 0.564857 0.194266 Fe\n0.062297 0.685369 0.027242 Fe\n0.935187 0.808986 0.861743 Fe\n0.937965 0.816344 0.527756 Fe\n0.312805 0.449449 0.695199 Fe\n0.318299 0.437034 0.359763 Fe\n0.931299 0.806268 0.196265 Fe\n0.314261 0.435553 0.027379 Fe\n0.550551 0.687195 0.804801 Fe\n0.564447 0.685739 0.472621 Fe\n0.562966 0.681701 0.140237 Fe\n0.433897 0.810233 0.970127 Fe\n0.313962 0.932989 0.801852 Fe\n0.435016 0.814389 0.640960 Fe\n0.314631 0.937703 0.472758 Fe\n0.311996 0.933732 0.138911 Fe\n0.435143 0.813584 0.305734 Fe\n0.806268 0.931299 0.696265 Fe\n0.808986 0.935187 0.361743 Fe\n0.816344 0.937965 0.027756 Fe\n0.319218 0.183776 0.748479 N\n0.318076 0.183589 0.416179 N\n0.318479 0.178044 0.082229 N\n0.679000 0.319615 0.917847 N\n0.821065 0.178935 0.750000 N\n0.680385 0.321000 0.582153 N\n0.815464 0.180795 0.087226 N\n0.819205 0.184536 0.412774 N\n0.816224 0.680782 0.751521 N\n0.816411 0.681924 0.083821 N\n0.821956 0.681521 0.417771 N\n0.183589 0.318076 0.916179 N\n0.178044 0.318479 0.582229 N\n0.183776 0.319218 0.248479 N\n0.319615 0.679000 0.417847 N\n0.321000 0.680385 0.082153 N\n0.184536 0.819205 0.912774 N\n0.180795 0.815464 0.587226 N\n0.178935 0.821065 0.250000 N\n0.681521 0.821956 0.917771 N\n0.681924 0.816411 0.583821 N\n0.680782 0.816224 0.251521 N\n",
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{
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{
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"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n6.060634 0.000000 0.000000\n2.012840 9.548750 0.000000\n1.929115 4.020368 8.848408\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.046134 0.466376 0.815799 Li\n0.047381 0.967697 0.316435 Li\n0.453240 0.033610 0.185396 Li\n0.545786 0.466233 0.315479 Li\n0.453613 0.533200 0.684598 Li\n0.546333 0.966560 0.815650 Li\n0.953068 0.033140 0.683416 Li\n0.954037 0.532740 0.184718 Li\n0.314322 0.293180 0.624934 Mn\n0.313912 0.793761 0.125998 Mn\n0.185827 0.706740 0.874021 Mn\n0.814236 0.292726 0.126919 Mn\n0.686255 0.205827 0.874306 Mn\n0.686017 0.706689 0.374019 Mn\n0.813375 0.794274 0.625569 Mn\n0.184970 0.210023 0.373016 Fe\n0.335085 0.365937 0.037928 B\n0.166434 0.132711 0.963666 B\n0.166581 0.632428 0.463850 B\n0.332811 0.869370 0.535732 B\n0.664542 0.132581 0.463096 B\n0.834895 0.366685 0.534742 B\n0.833681 0.867394 0.036256 B\n0.666644 0.632494 0.963613 B\n0.174871 0.016216 0.106907 O\n0.015436 0.245594 0.561299 O\n0.014443 0.746408 0.065266 O\n0.163296 0.361490 0.155803 O\n0.175113 0.515510 0.606967 O\n0.516047 0.246090 0.064809 O\n0.158861 0.865000 0.651689 O\n0.340012 0.135500 0.848175 O\n0.340571 0.635002 0.348624 O\n0.483335 0.253355 0.433949 O\n0.323214 0.482994 0.895387 O\n0.323844 0.987399 0.393908 O\n0.672975 0.016675 0.606878 O\n0.675680 0.515818 0.106865 O\n0.513242 0.747856 0.563937 O\n0.662928 0.363736 0.651179 O\n0.659481 0.865213 0.151231 O\n0.839337 0.134672 0.348894 O\n0.485471 0.753041 0.935170 O\n0.825433 0.484547 0.392334 O\n0.840199 0.635153 0.848278 O\n0.985356 0.253431 0.935287 O\n0.985745 0.753241 0.435196 O\n0.825933 0.983685 0.892808 O\n",
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{
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{
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{
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{
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"structure_string": "Mn16 Te12 N8\n1.0\n6.423314 0.000000 0.000000\n0.000000 10.679821 0.000000\n-0.000000 0.000000 9.726266\nMn Te N\n16 12 8\ndirect\n0.655098 0.250000 0.941597 Mn\n0.155098 0.250000 0.558403 Mn\n0.344902 0.750000 0.058403 Mn\n0.844902 0.750000 0.441597 Mn\n0.808392 0.250000 0.426963 Mn\n0.308392 0.250000 0.073037 Mn\n0.191608 0.750000 0.573037 Mn\n0.691608 0.750000 0.926963 Mn\n0.696038 0.491779 0.060481 Mn\n0.196038 0.008221 0.439519 Mn\n0.303962 0.991779 0.939519 Mn\n0.803962 0.508221 0.560481 Mn\n0.303962 0.508221 0.939519 Mn\n0.803962 0.991779 0.560481 Mn\n0.696038 0.008221 0.060481 Mn\n0.196038 0.491779 0.439519 Mn\n0.909642 0.250000 0.155982 Te\n0.409642 0.250000 0.344018 Te\n0.090358 0.750000 0.844018 Te\n0.590358 0.750000 0.655982 Te\n0.574417 0.570805 0.330427 Te\n0.074417 0.929195 0.169573 Te\n0.425583 0.070805 0.669573 Te\n0.925583 0.429195 0.830427 Te\n0.425583 0.429195 0.669573 Te\n0.925583 0.070805 0.830427 Te\n0.574417 0.929195 0.330427 Te\n0.074417 0.570805 0.169573 Te\n0.527119 0.619819 0.984245 N\n0.027119 0.880181 0.515755 N\n0.472881 0.119819 0.015755 N\n0.972881 0.380181 0.484245 N\n0.472881 0.380181 0.015755 N\n0.972881 0.119819 0.484245 N\n0.527119 0.880181 0.984245 N\n0.027119 0.619819 0.515755 N\n",
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{
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}