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{
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{
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{
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{
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"structure_string": "K2 Cr1 Ag1 F6\n1.0\n6.131024 0.000000 0.000000\n3.065512 5.309622 0.000000\n3.065512 1.769874 5.005960\nK Cr Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ag\n0.223259 0.776741 0.223259 F\n0.776741 0.776741 0.223259 F\n0.776741 0.223259 0.776741 F\n0.776741 0.223259 0.223259 F\n0.223259 0.776741 0.776741 F\n0.223259 0.223259 0.776741 F\n",
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{
"id": "mp-778593",
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"structure_string": "Li4 V2 Fe3 Co3 O16\n1.0\n-5.826057 0.000000 0.000000\n2.902575 5.078919 0.000000\n-0.009586 -0.041062 -9.386473\nLi V Fe Co O\n4 2 3 3 16\ndirect\n0.336825 0.674065 0.099193 Li\n0.995186 0.986903 0.005642 Li\n0.992481 0.981871 0.507999 Li\n0.667444 0.334793 0.603113 Li\n0.334696 0.662654 0.504662 V\n0.666405 0.336000 0.002992 V\n0.171657 0.343787 0.780060 Fe\n0.343670 0.172299 0.281996 Fe\n0.829853 0.174396 0.280815 Fe\n0.172760 0.827748 0.786071 Co\n0.656651 0.820908 0.785347 Co\n0.826685 0.651864 0.286303 Co\n0.169322 0.819851 0.408592 O\n0.477183 0.954548 0.663194 O\n0.345858 0.679241 0.888697 O\n0.989398 0.988191 0.699673 O\n0.993991 0.987280 0.196939 O\n0.651095 0.820885 0.408900 O\n0.042019 0.536970 0.658679 O\n0.471479 0.512132 0.645522 O\n0.828552 0.656698 0.902558 O\n0.167360 0.343619 0.414121 O\n0.533086 0.493141 0.156228 O\n0.960271 0.494638 0.156569 O\n0.668174 0.336764 0.394695 O\n0.345022 0.170074 0.908598 O\n0.522299 0.045213 0.147726 O\n0.840280 0.193468 0.917277 O\n",
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{
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"structure_string": "Ca4 Cr4 Ni4 P8 O36\n1.0\n6.461354 0.000000 0.000000\n0.000000 7.512465 0.000000\n0.000000 0.000000 14.180583\nCa Cr Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.879286 0.278928 Ca\n0.250000 0.620714 0.778928 Ca\n0.750000 0.120714 0.721072 Ca\n0.750000 0.379286 0.221072 Ca\n0.250000 0.348608 0.383581 Cr\n0.750000 0.651392 0.616419 Cr\n0.750000 0.848608 0.116419 Cr\n0.250000 0.151392 0.883581 Cr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.750000 0.349097 0.439065 P\n0.250000 0.650903 0.560935 P\n0.250000 0.849097 0.060935 P\n0.750000 0.150903 0.939065 P\n0.250000 0.389119 0.193850 P\n0.750000 0.610881 0.806150 P\n0.750000 0.889119 0.306150 P\n0.250000 0.110881 0.693850 P\n0.552035 0.606196 0.866149 O\n0.052035 0.393804 0.133851 O\n0.447965 0.106196 0.633851 O\n0.947965 0.893804 0.366149 O\n0.447965 0.393804 0.133851 O\n0.947965 0.606196 0.866149 O\n0.552035 0.893804 0.366149 O\n0.052035 0.106196 0.633851 O\n0.750000 0.334098 0.987192 O\n0.250000 0.665902 0.012808 O\n0.250000 0.834098 0.512808 O\n0.750000 0.165902 0.487192 O\n0.250000 0.145047 0.444191 O\n0.750000 0.854953 0.555809 O\n0.750000 0.645047 0.055809 O\n0.250000 0.354953 0.944191 O\n0.250000 0.217932 0.258777 O\n0.750000 0.782068 0.741223 O\n0.750000 0.717932 0.241223 O\n0.250000 0.282068 0.758777 O\n0.937799 0.132610 0.871141 O\n0.437799 0.867390 0.128859 O\n0.062201 0.632610 0.628859 O\n0.562201 0.367390 0.371141 O\n0.062201 0.867390 0.128859 O\n0.562201 0.132610 0.871141 O\n0.937799 0.367390 0.371141 O\n0.437799 0.632610 0.628859 O\n0.250000 0.962405 0.772034 O\n0.750000 0.037595 0.227966 O\n0.750000 0.462405 0.727966 O\n0.250000 0.537595 0.272034 O\n0.250000 0.991189 0.984106 O\n0.750000 0.008811 0.015894 O\n0.750000 0.491189 0.515894 O\n0.250000 0.508811 0.484106 O\n",
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{
"id": "mp-1245258",
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"structure_string": "Ga50 N50\n1.0\n12.018042 0.183399 0.069219\n0.189924 10.943930 -0.050337\n0.053464 -0.061203 11.379915\nGa N\n50 50\ndirect\n0.739377 0.754849 0.546001 Ga\n0.347288 0.335104 0.275411 Ga\n0.926158 0.332744 0.776234 Ga\n0.671300 0.626714 0.326921 Ga\n0.517137 0.288055 0.097383 Ga\n0.570608 0.751970 0.725112 Ga\n0.622121 0.992584 0.923509 Ga\n0.075289 0.584598 0.559825 Ga\n0.752655 0.231735 0.181524 Ga\n0.988821 0.536598 0.980761 Ga\n0.828320 0.759811 0.936454 Ga\n0.083647 0.841997 0.039980 Ga\n0.621614 0.524189 0.581477 Ga\n0.722689 0.278401 0.910270 Ga\n0.081188 0.412074 0.413177 Ga\n0.407780 0.654014 0.876917 Ga\n0.743920 0.083781 0.347108 Ga\n0.723648 0.508458 0.051257 Ga\n0.917026 0.595240 0.199067 Ga\n0.900258 0.058045 0.874101 Ga\n0.975791 0.025370 0.322761 Ga\n0.448427 0.557852 0.094813 Ga\n0.896361 0.362063 0.263811 Ga\n0.367359 0.743572 0.223948 Ga\n0.424196 0.572648 0.646520 Ga\n0.458712 0.156805 0.362794 Ga\n0.217520 0.068563 0.253559 Ga\n0.269053 0.545630 0.394179 Ga\n0.950110 0.785651 0.602423 Ga\n0.699630 0.130651 0.675056 Ga\n0.128585 0.377329 0.191437 Ga\n0.485019 0.726319 0.439168 Ga\n0.272938 0.863803 0.799079 Ga\n0.189006 0.638592 0.844995 Ga\n0.515189 0.935114 0.260540 Ga\n0.133783 0.091589 0.931572 Ga\n0.563330 0.000647 0.551685 Ga\n0.623391 0.777400 0.134167 Ga\n0.246834 0.788213 0.580521 Ga\n0.103278 0.781104 0.334991 Ga\n0.827471 0.933044 0.107951 Ga\n0.826287 0.794934 0.343198 Ga\n0.170208 0.147294 0.472027 Ga\n0.142771 0.331195 0.695336 Ga\n0.355462 0.892770 0.040835 Ga\n0.206658 0.577104 0.130772 Ga\n0.925784 0.229787 0.552296 Ga\n0.330305 0.936019 0.453813 Ga\n0.872978 0.540135 0.462729 Ga\n0.815897 0.584079 0.790270 Ga\n0.615640 0.349000 0.340675 N\n0.082636 0.555135 0.740776 N\n0.720634 0.367435 0.581188 N\n0.082219 0.283506 0.531006 N\n0.098037 0.761750 0.516966 N\n0.112477 0.658429 0.004234 N\n0.991102 0.439048 0.126462 N\n0.702325 0.642761 0.681171 N\n0.403264 0.096016 0.527540 N\n0.533047 0.407585 0.868219 N\n0.807501 0.518734 0.304006 N\n0.601023 0.607004 0.105940 N\n0.351088 0.093175 0.794378 N\n0.706868 0.869743 0.019539 N\n0.421811 0.850767 0.882862 N\n0.442868 0.111013 0.789772 N\n0.526485 0.089596 0.039115 N\n0.807966 0.974444 0.652178 N\n0.224183 0.239179 0.215338 N\n0.849148 0.616125 0.044551 N\n0.263349 0.371872 0.936015 N\n0.301295 0.282747 0.966458 N\n0.373631 0.350142 0.570768 N\n0.964425 0.719980 0.294744 N\n0.087389 0.989352 0.708971 N\n0.226928 0.678146 0.278326 N\n0.576271 0.819640 0.562890 N\n0.591022 0.040656 0.380537 N\n0.077807 0.045488 0.626390 N\n0.005837 0.161829 0.102823 N\n0.873421 0.942680 0.725098 N\n0.934380 0.894763 0.987282 N\n0.306886 0.121325 0.569034 N\n0.883761 0.118700 0.431610 N\n0.363137 0.010715 0.306763 N\n0.101607 0.943005 0.240138 N\n0.489360 0.378106 0.785648 N\n0.915781 0.162450 0.066516 N\n0.988076 0.512884 0.799068 N\n0.721948 0.114069 0.853987 N\n0.835765 0.954087 0.269331 N\n0.566731 0.437286 0.324502 N\n0.813489 0.378536 0.537773 N\n0.207976 0.923429 0.959726 N\n0.680981 0.335191 0.064949 N\n0.345277 0.646589 0.518725 N\n0.527013 0.878421 0.839262 N\n0.472789 0.015022 0.100676 N\n0.459349 0.315634 0.541803 N\n0.792247 0.411451 0.844279 N\n",
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{
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"formula_full": "Y3 Mn2 Sb3 O14",
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{
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"formula_full": "Ba10 La6 I38",
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{
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"structure_string": "Sr1 Sm1 Hf1 Ti1 O6\n1.0\n0.000000 -4.028120 -4.028120\n4.028120 0.000000 -4.028120\n4.028120 -4.028120 0.000000\nSr Sm Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745458 0.254542 0.254542 O\n0.254542 0.745458 0.745458 O\n0.745458 0.254542 0.745458 O\n0.254542 0.745458 0.254542 O\n0.745458 0.745458 0.254542 O\n0.254542 0.254542 0.745458 O\n",
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],
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"density": 7.118007025613072,
"density_atomic": 0.07650024120233472,
"volume": 130.7185420965027,
"volume_molar": 7.872054604471248,
"formula_full": "Sr1 Sm1 Hf1 Ti1 O6",
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{
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"structure_string": "Nd2 Si2 Ag2\n1.0\n2.228118 -3.859214 0.000000\n2.228118 3.859214 0.000000\n0.000000 0.000000 7.860274\nNd Si Ag\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n",
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]
}