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{
"id": "mp-695477",
"created_at": "2022-09-04T14:45:18.361494Z",
"structure_string": "Ca12 La8 Ti10 Cr10 O60\n1.0\n5.526776 0.009978 0.000331\n0.009824 5.551980 0.003156\n0.002249 0.022194 38.443013\nCa La Ti Cr O\n12 8 10 10 60\ndirect\n0.488036 0.467686 0.348122 Ca\n0.488244 0.467180 0.151875 Ca\n0.487602 0.466029 0.551127 Ca\n0.487546 0.467415 0.948917 Ca\n0.511318 0.532280 0.250031 Ca\n0.509009 0.536320 0.648249 Ca\n0.509544 0.534291 0.851632 Ca\n0.989363 0.026685 0.050370 Ca\n0.989535 0.028523 0.250031 Ca\n0.988935 0.026741 0.449587 Ca\n0.991867 0.026754 0.649338 Ca\n0.990342 0.026940 0.850557 Ca\n0.005693 0.980478 0.150835 La\n0.006282 0.980549 0.349116 La\n0.006337 0.980106 0.550150 La\n0.005877 0.980321 0.750124 La\n0.007042 0.979950 0.949873 La\n0.491712 0.475907 0.750126 La\n0.506160 0.525371 0.050565 La\n0.506621 0.525177 0.449394 La\n0.000401 0.499388 0.000027 Ti\n0.998043 0.500611 0.201735 Ti\n0.996822 0.499885 0.600478 Ti\n0.995483 0.500168 0.802540 Ti\n0.000292 0.499533 0.101123 Ti\n0.997920 0.500639 0.298379 Ti\n0.000177 0.499363 0.398818 Ti\n0.000481 0.499422 0.499853 Ti\n0.995437 0.500109 0.697562 Ti\n0.996897 0.499919 0.899455 Ti\n0.500750 0.999758 0.100199 Cr\n0.500561 0.999773 0.000125 Cr\n0.499664 0.999830 0.298958 Cr\n0.499445 0.999722 0.201109 Cr\n0.500779 0.999787 0.399811 Cr\n0.500067 0.000056 0.600589 Cr\n0.499527 -0.000041 0.899166 Cr\n0.500257 0.999640 0.499715 Cr\n0.499067 0.999961 0.698499 Cr\n0.499039 0.999764 0.801633 Cr\n0.072106 0.486404 0.049817 O\n0.085628 0.483283 0.249881 O\n0.072151 0.486399 0.450255 O\n0.085399 0.482014 0.649973 O\n0.085552 0.482022 0.849999 O\n0.225858 0.229278 0.191622 O\n0.226021 0.228999 0.591643 O\n0.228072 0.233312 0.391818 O\n0.228332 0.233121 0.108212 O\n0.225056 0.229759 0.308275 O\n0.227164 0.231685 0.791344 O\n0.228470 0.232971 0.991624 O\n0.228327 0.232956 0.508467 O\n0.227243 0.231479 0.708668 O\n0.225707 0.229321 0.908353 O\n0.269801 0.724889 0.191267 O\n0.272997 0.720917 0.391512 O\n0.269273 0.724355 0.308630 O\n0.271567 0.724035 0.591321 O\n0.273138 0.721087 0.108508 O\n0.272762 0.721391 0.991350 O\n0.267224 0.726581 0.791488 O\n0.272661 0.721295 0.508731 O\n0.267335 0.726791 0.708528 O\n0.270989 0.723550 0.908689 O\n0.413628 0.984363 0.049908 O\n0.412044 0.981201 0.249812 O\n0.409900 0.978719 0.649488 O\n0.413886 0.984596 0.450168 O\n0.410789 0.979804 0.850759 O\n0.578015 0.016266 0.349296 O\n0.577987 0.016380 0.150849 O\n0.578820 0.017462 0.550559 O\n0.575482 0.010456 0.749987 O\n0.578312 0.016990 0.949267 O\n0.735007 0.272289 0.091838 O\n0.732426 0.275616 0.291306 O\n0.734754 0.272283 0.008217 O\n0.732154 0.275050 0.891344 O\n0.731819 0.275006 0.208569 O\n0.734931 0.272282 0.491885 O\n0.730397 0.276153 0.691679 O\n0.731669 0.274683 0.608657 O\n0.735125 0.272513 0.408234 O\n0.730542 0.276287 0.808304 O\n0.779238 0.771243 0.091350 O\n0.778829 0.771649 0.008622 O\n0.779648 0.774122 0.208685 O\n0.780319 0.773652 0.291182 O\n0.779150 0.771625 0.491465 O\n0.776967 0.769964 0.691565 O\n0.779402 0.771118 0.408704 O\n0.780301 0.774393 0.608792 O\n0.777171 0.769653 0.808409 O\n0.780737 0.774283 0.891226 O\n0.918767 0.510710 0.150010 O\n0.918693 0.510667 0.350000 O\n0.918194 0.510788 0.550421 O\n0.929684 0.507130 0.749961 O\n0.918204 0.510718 0.949711 O\n",
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"volume": 1179.6023880521375,
"volume_molar": 7.1037316216821145,
"formula_full": "Ca12 La8 Ti10 Cr10 O60",
"formula_reduced": "Ca6La4Ti5Cr5O30",
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},
{
"id": "mp-778821",
"created_at": "2022-09-04T14:45:18.381432Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.145406 0.000000 0.000000\n0.000000 8.251825 0.000000\n0.000000 0.005303 14.317513\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.707082 0.008958 Li\n0.500000 0.658618 0.642780 Li\n0.500000 0.632952 0.348037 Li\n0.500000 0.205872 0.506904 Li\n0.500000 0.160176 0.142084 Li\n0.500000 0.134488 0.850082 Li\n0.000000 0.864970 0.493969 Mn\n0.000000 0.325762 0.685684 Mn\n0.000000 0.824105 0.183525 Fe\n0.000000 0.812390 0.820661 Fe\n0.000000 0.364053 0.996191 Fe\n0.000000 0.313279 0.320494 Fe\n0.500000 0.000711 0.331360 B\n0.000000 0.000477 0.000130 B\n0.500000 0.998775 0.668093 B\n0.500000 0.502029 0.834792 B\n0.000000 0.497820 0.499932 B\n0.500000 0.499889 0.166409 B\n0.500000 0.989072 0.570921 O\n0.500000 0.982455 0.234635 O\n0.500000 0.862646 0.388225 O\n0.500000 0.857799 0.721540 O\n0.000000 0.848525 0.042559 O\n0.500000 0.656283 0.874318 O\n0.500000 0.652006 0.208612 O\n0.000000 0.634974 0.556499 O\n0.000000 0.514428 0.402473 O\n0.500000 0.487735 0.069570 O\n0.500000 0.485751 0.737751 O\n0.500000 0.364700 0.891407 O\n0.500000 0.360657 0.221227 O\n0.000000 0.344318 0.539317 O\n0.500000 0.153838 0.371552 O\n0.500000 0.148683 0.711415 O\n0.000000 0.140003 0.054692 O\n0.000000 0.012678 0.903200 O\n",
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"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
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"spacegroup": 6
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{
"id": "mp-673849",
"created_at": "2022-09-04T14:45:19.127160Z",
"structure_string": "Si24 O52\n1.0\n7.666712 0.000000 0.000000\n0.000000 13.801323 0.000000\n0.000000 6.655679 12.113043\nSi O\n24 52\ndirect\n0.344906 0.542474 0.329739 Si\n0.655094 0.542474 0.329739 Si\n0.789542 0.335374 0.535014 Si\n0.210458 0.335374 0.535014 Si\n0.153143 0.547855 0.124420 Si\n0.846857 0.547855 0.124420 Si\n0.717289 0.337970 0.119270 Si\n0.282711 0.337970 0.119270 Si\n0.651149 0.117617 0.546190 Si\n0.348851 0.117617 0.546190 Si\n0.789679 0.116138 0.330536 Si\n0.210321 0.116138 0.330536 Si\n0.791022 0.875592 0.662066 Si\n0.208978 0.875592 0.662066 Si\n0.654070 0.869812 0.445965 Si\n0.345930 0.869812 0.445965 Si\n0.706095 0.658780 0.881837 Si\n0.293905 0.658780 0.881837 Si\n0.156365 0.448500 0.872836 Si\n0.843635 0.448500 0.872836 Si\n0.839365 0.660386 0.458190 Si\n0.160635 0.660386 0.458190 Si\n0.658700 0.464066 0.662447 Si\n0.341300 0.464066 0.662447 Si\n0.580626 0.999967 0.999659 O\n0.244940 0.616552 0.377021 O\n0.740829 0.577276 0.209590 O\n0.259171 0.577276 0.209590 O\n0.273752 0.377117 0.621098 O\n0.702021 0.411916 0.414525 O\n0.297979 0.411916 0.414525 O\n0.000000 0.343368 0.523356 O\n0.821562 0.415803 0.155352 O\n0.178438 0.415803 0.155352 O\n0.274282 0.208293 0.580070 O\n0.725718 0.208293 0.580070 O\n0.919735 0.001570 0.995839 O\n0.080265 0.001570 0.995839 O\n0.500000 0.370749 0.122222 O\n0.278903 0.150416 0.421607 O\n0.721097 0.150416 0.421607 O\n0.716690 0.995115 0.639295 O\n0.283310 0.995115 0.639295 O\n0.727889 0.207701 0.206039 O\n0.272111 0.207701 0.206039 O\n0.000000 0.115095 0.332919 O\n0.740167 0.785359 0.786919 O\n0.259833 0.785359 0.786919 O\n0.713854 0.996833 0.354226 O\n0.286146 0.996833 0.354226 O\n0.791369 0.637659 0.997917 O\n0.208631 0.637659 0.997917 O\n0.293963 0.847668 0.570455 O\n0.706037 0.847668 0.570455 O\n0.500000 0.479155 0.124492 O\n0.500000 0.231740 0.816284 O\n0.500000 0.634574 0.896839 O\n0.767809 0.786552 0.416759 O\n0.232191 0.786552 0.416759 O\n0.799785 0.574726 0.845850 O\n0.200215 0.574726 0.845850 O\n0.000000 0.803977 0.220231 O\n0.000000 0.882865 0.645185 O\n0.000000 0.745727 0.175219 O\n0.000000 0.087125 0.658747 O\n0.757334 0.582769 0.582843 O\n0.242666 0.582769 0.582843 O\n0.768625 0.359806 0.997199 O\n0.231375 0.359806 0.997199 O\n0.755060 0.616552 0.377021 O\n0.264751 0.420152 0.787545 O\n0.735249 0.420152 0.787545 O\n0.500000 0.682936 0.646121 O\n0.500000 0.178567 0.765949 O\n0.726248 0.377117 0.621098 O\n0.419374 0.999967 0.999659 O\n",
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"formula_full": "Si24 O52",
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{
"id": "mp-761869",
"created_at": "2022-09-04T14:45:19.845113Z",
"structure_string": "Sr9 Li9 La15 O36\n1.0\n10.783006 0.000000 0.000000\n0.000000 6.895852 0.000000\n0.000000 0.009826 13.526389\nSr Li La O\n9 9 15 36\ndirect\n0.000000 0.914761 0.218748 Sr\n0.333437 0.914050 0.217225 Sr\n0.666563 0.914050 0.217225 Sr\n0.000000 0.412106 0.280455 Sr\n0.666883 0.412759 0.279517 Sr\n0.333117 0.412759 0.279517 Sr\n0.160983 0.599102 0.718368 Sr\n0.500000 0.586913 0.725627 Sr\n0.839017 0.599102 0.718368 Sr\n0.165274 0.623993 0.136639 Li\n0.500000 0.623136 0.135413 Li\n0.834726 0.623993 0.136639 Li\n0.168009 0.122281 0.363796 Li\n0.500000 0.124189 0.363016 Li\n0.831991 0.122281 0.363796 Li\n0.338217 0.878307 0.631827 Li\n0.661783 0.878307 0.631827 Li\n0.000000 0.383560 0.869460 Li\n0.169257 0.245311 0.039328 La\n0.500000 0.241524 0.036034 La\n0.830743 0.245311 0.039328 La\n0.163990 0.739122 0.460525 La\n0.500000 0.743447 0.455869 La\n0.836010 0.739122 0.460525 La\n0.333961 0.255550 0.538717 La\n0.666039 0.255550 0.538717 La\n0.000000 0.237432 0.541226 La\n0.171236 0.094242 0.778565 La\n0.500000 0.106106 0.785048 La\n0.828764 0.094242 0.778565 La\n0.332755 0.731251 0.957755 La\n0.667245 0.731251 0.957755 La\n0.000000 0.754122 0.961819 La\n0.832907 0.868092 0.065462 O\n0.167093 0.868092 0.065462 O\n0.500000 0.862291 0.062640 O\n0.331414 0.486708 0.095776 O\n0.668586 0.486708 0.095776 O\n0.000000 0.486404 0.098603 O\n0.167195 0.182158 0.220683 O\n0.832805 0.182158 0.220683 O\n0.500000 0.183118 0.218757 O\n0.166292 0.682790 0.281478 O\n0.833708 0.682790 0.281478 O\n0.500000 0.682028 0.279033 O\n0.664643 0.989223 0.404610 O\n0.335357 0.989223 0.404610 O\n0.000000 0.989947 0.406639 O\n0.166973 0.363625 0.436869 O\n0.500000 0.370529 0.434243 O\n0.833027 0.363625 0.436869 O\n0.332372 0.631896 0.563990 O\n0.667628 0.631896 0.563990 O\n0.000000 0.608119 0.559851 O\n0.180271 0.024348 0.602866 O\n0.500000 0.010113 0.604674 O\n0.819729 0.024348 0.602866 O\n0.000000 0.307977 0.725791 O\n0.336173 0.302537 0.717072 O\n0.663827 0.302537 0.717072 O\n0.332602 0.834591 0.773897 O\n0.667398 0.834591 0.773897 O\n0.000000 0.838923 0.784437 O\n0.846776 0.517034 0.903045 O\n0.153224 0.517034 0.903045 O\n0.500000 0.529048 0.907490 O\n0.334764 0.114791 0.933136 O\n0.665236 0.114791 0.933136 O\n0.000000 0.136128 0.933879 O\n",
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{
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{
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"structure_string": "Pr6 Al6 Cu3 Ni3\n1.0\n0.000000 0.000000 -4.239902\n-3.592288 -6.208410 0.000000\n-10.467140 6.029681 0.000000\nPr Al Cu Ni\n6 6 3 3\ndirect\n0.500000 0.083920 0.495774 Pr\n0.500000 0.588087 0.001442 Pr\n0.500000 0.200391 0.210016 Pr\n0.500000 0.708978 0.706652 Pr\n0.500000 0.715237 0.294494 Pr\n0.500000 0.206898 0.792689 Pr\n0.000000 0.724078 0.497895 Al\n0.000000 0.222505 0.000295 Al\n0.000000 0.386332 0.387985 Al\n0.000000 0.888671 0.889078 Al\n0.000000 0.890707 0.113610 Al\n0.000000 0.388287 0.610701 Al\n0.000000 0.498370 0.832928 Cu\n0.000000 0.497218 0.168833 Cu\n0.000000 0.000465 0.665819 Cu\n0.500000 0.000853 0.999963 Ni\n0.500000 0.501121 0.500003 Ni\n0.000000 0.997681 0.331821 Ni\n",
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{
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