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{
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{
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{
"id": "mp-1221767",
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"structure_string": "Mn1 In1 Cu1 S4\n1.0\n-1.921231 -3.328287 -0.001623\n-5.861386 3.384679 -0.022311\n-0.020681 0.008775 -6.141795\nMn In Cu S\n1 1 1 4\ndirect\n0.500149 0.170790 0.011340 Mn\n0.500183 0.833012 0.493438 In\n0.000028 0.334567 0.493764 Cu\n0.999742 0.300220 0.132191 S\n0.499954 0.862594 0.090395 S\n0.499924 0.186207 0.639767 S\n0.999970 0.645960 0.639105 S\n",
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"formula_full": "Mn1 In1 Cu1 S4",
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{
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"structure_string": "Ge3 Pb1 Se4\n1.0\n0.000000 3.996228 0.000000\n0.001895 0.000000 4.595513\n11.482135 0.000000 0.004735\nGe Pb Se\n3 1 4\ndirect\n0.250000 0.126780 0.125756 Ge\n0.750000 0.626068 0.368890 Ge\n0.750000 0.878226 0.874978 Ge\n0.250000 0.408283 0.612514 Pb\n0.250000 0.509346 0.862189 Se\n0.250000 0.989508 0.347763 Se\n0.750000 0.493071 0.153434 Se\n0.750000 0.968718 0.654476 Se\n",
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"volume": 210.86613229747505,
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"formula_full": "Ge3 Pb1 Se4",
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{
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"structure_string": "Tb6 S2 O2 F10\n1.0\n3.702264 0.000000 0.000000\n0.000000 9.444055 0.000000\n0.000000 4.688968 8.265885\nTb S O F\n6 2 2 10\ndirect\n0.000000 0.417791 0.865805 Tb\n0.000000 0.867664 0.728977 Tb\n0.000000 0.700728 0.414887 Tb\n0.500000 0.595204 0.103217 Tb\n0.500000 0.122817 0.285916 Tb\n0.500000 0.296155 0.596954 Tb\n0.000000 0.328716 0.332838 S\n0.500000 0.672926 0.661831 S\n0.000000 0.436607 0.612424 O\n0.000000 0.616706 0.947615 O\n0.000000 0.159184 0.120242 F\n0.000000 0.112105 0.726341 F\n0.000000 0.724437 0.162553 F\n0.500000 0.854535 0.882195 F\n0.500000 0.878613 0.285525 F\n0.500000 0.272411 0.850440 F\n0.000000 0.952767 0.433456 F\n0.500000 0.568728 0.374442 F\n0.500000 0.377915 0.047029 F\n0.500000 0.043993 0.567313 F\n",
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{
"id": "mp-1223005",
"created_at": "2022-09-04T14:45:30.762790Z",
"structure_string": "Li12 Fe4 Ni8 P12 O48\n1.0\n0.000000 -5.973123 0.000000\n-10.244571 0.000000 9.480595\n-10.234115 0.000000 -4.729029\nLi Fe Ni P O\n12 4 8 12 48\ndirect\n0.999735 0.666715 0.833647 Li\n0.999838 0.999695 0.500280 Li\n0.999379 0.333546 0.166613 Li\n0.500340 0.666493 0.332785 Li\n0.500197 0.999885 0.999552 Li\n0.500437 0.333572 0.666096 Li\n0.500265 0.666715 0.833647 Li\n0.500162 0.999695 0.500280 Li\n0.500621 0.333546 0.166613 Li\n0.999660 0.666493 0.332785 Li\n0.999803 0.999885 0.999552 Li\n0.999563 0.333572 0.666096 Li\n0.750000 0.915744 0.306195 Fe\n0.750000 0.249247 0.972759 Fe\n0.750000 0.582396 0.639632 Fe\n0.750000 0.232254 0.489395 Fe\n0.750000 0.568979 0.154737 Ni\n0.750000 0.902271 0.821361 Ni\n0.250000 0.085780 0.689631 Ni\n0.250000 0.420454 0.355258 Ni\n0.250000 0.752741 0.022252 Ni\n0.250000 0.764245 0.512694 Ni\n0.250000 0.097560 0.178827 Ni\n0.250000 0.431103 0.845934 Ni\n0.750000 0.496546 0.910876 P\n0.750000 0.829831 0.577652 P\n0.750000 0.163114 0.242902 P\n0.750000 0.773565 0.130582 P\n0.750000 0.106869 0.798486 P\n0.750000 0.440970 0.463847 P\n0.250000 0.837350 0.756798 P\n0.250000 0.170329 0.422950 P\n0.250000 0.504009 0.090109 P\n0.250000 0.558509 0.534813 P\n0.250000 0.891721 0.201548 P\n0.250000 0.225282 0.867936 P\n0.750000 0.721027 0.683511 O\n0.750000 0.054572 0.350108 O\n0.750000 0.387611 0.016683 O\n0.750000 0.880680 0.019772 O\n0.750000 0.214202 0.689869 O\n0.750000 0.548141 0.352789 O\n0.250000 0.613925 0.985453 O\n0.250000 0.947256 0.652168 O\n0.250000 0.280284 0.319066 O\n0.250000 0.452646 0.646969 O\n0.250000 0.785903 0.313643 O\n0.250000 0.119136 0.980203 O\n0.750000 0.446761 0.598759 O\n0.750000 0.780024 0.265027 O\n0.750000 0.112310 0.933538 O\n0.750000 0.584143 0.964804 O\n0.750000 0.917595 0.631395 O\n0.750000 0.251474 0.294686 O\n0.250000 0.884078 0.067546 O\n0.250000 0.217351 0.734187 O\n0.250000 0.551214 0.400684 O\n0.250000 0.750498 0.702059 O\n0.250000 0.083441 0.368510 O\n0.250000 0.417092 0.035419 O\n0.957582 0.518160 0.818255 O\n0.957571 0.851579 0.484920 O\n0.958278 0.184236 0.150952 O\n0.542976 0.703865 0.129623 O\n0.543173 0.037140 0.796487 O\n0.541529 0.372507 0.462714 O\n0.456212 0.814496 0.851069 O\n0.454000 0.147364 0.518183 O\n0.456212 0.481115 0.184343 O\n0.045972 0.629576 0.535849 O\n0.045953 0.962781 0.202512 O\n0.046032 0.296159 0.869106 O\n0.043788 0.814496 0.851069 O\n0.046000 0.147364 0.518183 O\n0.043788 0.481115 0.184343 O\n0.454028 0.629576 0.535849 O\n0.454047 0.962781 0.202512 O\n0.453968 0.296159 0.869106 O\n0.542418 0.518160 0.818255 O\n0.542429 0.851579 0.484920 O\n0.541722 0.184236 0.150952 O\n0.957024 0.703865 0.129623 O\n0.956827 0.037140 0.796487 O\n0.958471 0.372507 0.462714 O\n",
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"formula_full": "Li12 Fe4 Ni8 P12 O48",
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{
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"structure_string": "Li1 Al4 Tl4 O12\n1.0\n5.402420 -0.206804 0.000000\n-0.209328 5.518436 0.000000\n0.000000 0.000000 7.632777\nLi Al Tl O\n1 4 4 12\ndirect\n0.240359 0.771067 0.750000 Li\n0.994692 0.513969 0.010868 Al\n0.994692 0.513969 0.489132 Al\n0.492948 0.983375 0.014116 Al\n0.492948 0.983375 0.485884 Al\n0.943968 0.080152 0.750000 Tl\n0.503407 0.436109 0.750000 Tl\n0.510282 0.521912 0.250000 Tl\n0.999145 0.034367 0.250000 Tl\n0.088403 0.452489 0.250000 O\n0.205534 0.178362 0.540560 O\n0.205534 0.178362 0.959440 O\n0.300115 0.687674 0.977625 O\n0.300115 0.687674 0.522375 O\n0.412161 0.978082 0.250000 O\n0.558963 0.987965 0.750000 O\n0.710284 0.279811 0.039365 O\n0.710284 0.279811 0.460635 O\n0.789813 0.779069 0.056719 O\n0.789813 0.779069 0.443281 O\n0.944041 0.518339 0.750000 O\n",
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{
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"structure_string": "Nb2 Fe2 Ni2 O8 F4\n1.0\n3.170242 0.000000 0.000000\n0.000000 7.142671 -2.019491\n0.000000 -7.449376 16.239853\nNb Fe Ni O F\n2 2 2 8 4\ndirect\n0.500000 0.438446 0.124491 Nb\n0.500000 0.560568 0.540284 Nb\n0.000000 0.004591 0.330208 Fe\n0.000000 0.049964 0.690011 Fe\n0.000000 0.961457 0.982043 Ni\n0.500000 0.497393 0.836717 Ni\n0.000000 0.690965 0.223815 O\n0.000000 0.274526 0.129269 O\n0.000000 0.738787 0.542766 O\n0.000000 0.321124 0.439548 O\n0.500000 0.204230 0.695307 O\n0.500000 0.815884 0.674391 O\n0.500000 0.177402 0.991759 O\n0.500000 0.793972 0.970452 O\n0.000000 0.669828 0.831225 F\n0.000000 0.312834 0.839663 F\n0.500000 0.639359 0.091437 F\n0.500000 0.348672 0.566614 F\n",
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{
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{
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"elements": [
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"formula_full": "Co3 Cu1 P4 O16",
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{
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"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -8.166605\n-5.385319 -9.318799 0.000000\n-5.116043 9.163617 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.545871 0.603253 0.291419 Ba\n0.005217 0.345463 0.658923 Ba\n0.494783 0.345463 0.658923 Ba\n0.954129 0.603253 0.291419 Ba\n0.750000 0.190951 0.972147 Ba\n0.750000 0.989571 0.234409 Ba\n0.750000 0.766673 0.773237 Ba\n0.250000 0.726381 0.995115 Ba\n0.250000 0.010094 0.771846 Ba\n0.250000 0.258319 0.237223 Ba\n0.250000 0.768308 0.384166 Mg\n0.750000 0.967804 0.593675 Mn\n0.750000 0.380953 0.369733 Mn\n0.750000 0.606574 0.007688 Mn\n0.250000 0.061872 0.401430 Mn\n0.250000 0.612444 0.628599 Mn\n0.250000 0.383586 0.993772 Mn\n0.750000 0.149405 0.653077 O\n0.750000 0.293609 0.465763 O\n0.750000 0.521917 0.818544 O\n0.250000 0.874747 0.290732 O\n0.250000 0.732827 0.539231 O\n0.250000 0.569060 0.200059 O\n0.750000 0.850837 0.401642 O\n0.750000 0.567646 0.475511 O\n0.750000 0.483884 0.069766 O\n0.250000 0.114513 0.585881 O\n0.250000 0.417956 0.523308 O\n0.250000 0.446837 0.868723 O\n0.584104 0.930799 0.670409 O\n0.582760 0.340239 0.255153 O\n0.581394 0.713637 0.085448 O\n0.079336 0.120663 0.355426 O\n0.077550 0.651718 0.744917 O\n0.085314 0.267828 0.970745 O\n0.420664 0.120663 0.355426 O\n0.422450 0.651718 0.744917 O\n0.414686 0.267828 0.970745 O\n0.915896 0.930799 0.670409 O\n0.917240 0.340239 0.255153 O\n0.918606 0.713637 0.085448 O\n0.572708 0.987392 0.008671 F\n0.927292 0.987392 0.008671 F\n",
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"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
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"updated_at": "2021-11-28T01:37:02.410000Z",
"spacegroup": 6
},
{
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"structure_string": "Ba2 Li1 La1 Cu3 O7\n1.0\n4.000724 0.000000 0.076397\n0.000000 4.231734 0.000000\n0.211494 0.000000 11.502973\nBa Li La Cu O\n2 1 1 3 7\ndirect\n0.503605 0.500000 0.823905 Ba\n0.378929 0.500000 0.160690 Ba\n0.755351 0.000000 0.193059 Li\n0.537929 0.500000 0.497533 La\n0.019882 0.000000 0.647372 Cu\n0.056321 0.000000 0.367432 Cu\n0.975359 0.000000 0.989517 Cu\n0.524039 0.000000 0.612667 O\n0.019854 0.500000 0.627946 O\n0.555352 0.000000 0.342819 O\n0.041487 0.500000 0.363804 O\n0.950025 0.500000 0.010015 O\n0.497377 0.000000 0.048484 O\n0.017823 0.000000 0.820537 O\n",
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],
"chemical_system": "Ba-Cu-La-Li-O",
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"volume": 194.67695603438983,
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"formula_full": "Ba2 Li1 La1 Cu3 O7",
"formula_reduced": "Ba2LiLaCu3O7",
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}
]
}