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{
"id": "mp-755329",
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"structure_string": "Li12 Fe4 O8 F8\n1.0\n5.114130 0.000000 0.056360\n-1.699877 5.936895 4.818304\n-1.699876 -5.936894 4.818304\nLi Fe O F\n12 4 8 8\ndirect\n0.249998 0.308516 0.191485 Li\n0.250004 0.808515 0.691484 Li\n0.749997 0.691485 0.808516 Li\n0.750003 0.191484 0.308516 Li\n0.250001 0.569940 0.930059 Li\n0.250000 0.069941 0.430060 Li\n0.750001 0.430058 0.069940 Li\n0.750000 0.930059 0.569942 Li\n0.250000 0.186636 0.813363 Li\n0.250000 0.686634 0.313365 Li\n0.750000 0.313364 0.686635 Li\n0.750000 0.813366 0.186634 Li\n0.250001 0.951358 0.048642 Fe\n0.749998 0.548642 0.451361 Fe\n0.249994 0.451356 0.548644 Fe\n0.749998 0.048648 0.951353 Fe\n0.007100 0.554660 0.677769 O\n0.007093 0.054665 0.177765 O\n0.492908 0.822234 0.945334 O\n0.492899 0.322232 0.445340 O\n0.507101 0.177769 0.054660 O\n0.507093 0.677767 0.554666 O\n0.992906 0.445335 0.322233 O\n0.992900 0.945340 0.822231 O\n0.009073 0.688193 0.064690 F\n0.009083 0.188201 0.564692 F\n0.509073 0.564690 0.188194 F\n0.509083 0.064692 0.688202 F\n0.490918 0.435308 0.811798 F\n0.490928 0.935309 0.311807 F\n0.990918 0.311798 0.935307 F\n0.990928 0.811806 0.435310 F\n",
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"formula_full": "Li12 Fe4 O8 F8",
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"spacegroup": 13
},
{
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"created_at": "2022-09-04T14:39:06.428413Z",
"structure_string": "K2 Al2 Fe4 F4\n1.0\n6.466750 0.000000 0.000000\n0.000000 6.466750 0.000000\n0.000000 0.000000 6.649724\nK Al Fe F\n2 2 4 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.147041 0.647041 0.000000 Fe\n0.852959 0.352959 0.000000 Fe\n0.352959 0.147041 0.000000 Fe\n0.647041 0.852959 0.000000 Fe\n0.000000 0.000000 0.277882 F\n0.000000 0.000000 0.722118 F\n0.500000 0.500000 0.722118 F\n0.500000 0.500000 0.277882 F\n",
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"formula_full": "K2 Al2 Fe4 F4",
"formula_reduced": "KAlFe2F2",
"formula_anonymous": "ABC2D2",
"energy": -57.34831448,
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"spacegroup": 127
},
{
"id": "mp-1235267",
"created_at": "2022-09-04T14:39:06.140373Z",
"structure_string": "Li1 Tb4 Al2 Fe2 O12\n1.0\n5.429831 -0.265557 0.389764\n-0.267521 5.640043 -0.393030\n0.486403 -0.488192 8.404957\nLi Tb Al Fe O\n1 4 2 2 12\ndirect\n0.785108 0.487643 0.337254 Li\n0.428696 0.611085 0.169532 Tb\n0.950922 0.064265 0.218480 Tb\n0.496539 0.441399 0.739186 Tb\n0.042407 0.924601 0.778629 Tb\n0.070557 0.412623 0.534695 Al\n0.501545 0.032401 0.990099 Al\n0.976609 0.494314 0.963664 Fe\n0.532704 0.965619 0.530894 Fe\n0.335268 0.982323 0.196073 O\n0.121389 0.445590 0.319834 O\n0.636214 0.037493 0.761079 O\n0.898675 0.532706 0.728521 O\n0.772077 0.841739 0.009981 O\n0.754904 0.253249 0.479549 O\n0.235306 0.174792 0.591246 O\n0.295441 0.713056 0.928349 O\n0.246230 0.224913 0.949998 O\n0.313081 0.676386 0.588481 O\n0.700882 0.785496 0.347171 O\n0.705448 0.314974 0.087287 O\n",
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"formula_full": "Li1 Tb4 Al2 Fe2 O12",
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"updated_at": "2021-11-28T01:34:25.423000Z",
"spacegroup": 1
},
{
"id": "mp-23972",
"created_at": "2022-09-04T14:39:07.124114Z",
"structure_string": "Fe4 P6 H6 O18\n1.0\n4.079923 -7.066634 0.000000\n4.079923 7.066634 0.000000\n0.000000 0.000000 7.489135\nFe P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.950792 Fe\n0.666667 0.333333 0.450792 Fe\n0.666667 0.333333 0.049208 Fe\n0.333333 0.666667 0.549208 Fe\n0.357216 0.047076 0.750000 P\n0.310140 0.357216 0.250000 P\n0.047076 0.689860 0.250000 P\n0.952924 0.310140 0.750000 P\n0.689860 0.642784 0.750000 P\n0.642784 0.952924 0.250000 P\n0.818384 0.838487 0.750000 H\n0.979897 0.818384 0.250000 H\n0.838487 0.020103 0.250000 H\n0.161513 0.979897 0.750000 H\n0.020103 0.181616 0.750000 H\n0.181616 0.161513 0.250000 H\n0.565374 0.837883 0.421636 O\n0.727492 0.565374 0.921636 O\n0.837883 0.272508 0.921636 O\n0.162117 0.727492 0.421636 O\n0.512734 0.382737 0.250000 O\n0.129997 0.512734 0.750000 O\n0.382737 0.870003 0.750000 O\n0.617263 0.129997 0.250000 O\n0.870003 0.487266 0.250000 O\n0.487266 0.617263 0.750000 O\n0.565374 0.837883 0.078364 O\n0.727492 0.565374 0.578364 O\n0.837883 0.272508 0.578364 O\n0.162117 0.727492 0.078364 O\n0.272508 0.434626 0.078364 O\n0.434626 0.162117 0.578364 O\n0.434626 0.162117 0.921636 O\n0.272508 0.434626 0.421636 O\n",
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"elements": [
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"density": 2.704197645540299,
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"formula_full": "Fe4 P6 H6 O18",
"formula_reduced": "Fe2P3(HO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -241.293687,
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"spacegroup": 176
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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{
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"created_at": "2022-09-04T14:39:06.142944Z",
"structure_string": "Sr2 La14 Zn3 Cu5 O32\n1.0\n5.401872 0.000000 0.000000\n0.000000 5.561783 0.000000\n0.000000 0.076726 25.941352\nSr La Zn Cu O\n2 14 3 5 32\ndirect\n0.000000 0.504871 0.318781 Sr\n0.000000 0.995778 0.072155 Sr\n0.000000 0.513242 0.820304 La\n0.000000 0.016617 0.932376 La\n0.500000 0.514988 0.569374 La\n0.500000 0.014220 0.679834 La\n0.500000 0.986673 0.820362 La\n0.500000 0.485203 0.931160 La\n0.000000 0.022657 0.426169 La\n0.000000 0.982558 0.569240 La\n0.000000 0.486430 0.680721 La\n0.500000 0.518938 0.070825 La\n0.500000 0.014068 0.180032 La\n0.500000 0.979456 0.317834 La\n0.500000 0.490109 0.428218 La\n0.000000 0.484030 0.180833 La\n0.000000 0.999129 0.751029 Zn\n0.500000 0.002483 0.496586 Zn\n0.500000 0.500951 0.751421 Zn\n0.000000 0.998820 0.249375 Cu\n0.000000 0.498458 0.498759 Cu\n0.500000 0.000558 0.002245 Cu\n0.500000 0.498448 0.250493 Cu\n0.000000 0.503368 0.002243 Cu\n0.251236 0.748112 0.993194 O\n0.000000 0.941273 0.840991 O\n0.000000 0.440998 0.906141 O\n0.748544 0.751423 0.742240 O\n0.749508 0.249440 0.757244 O\n0.748764 0.748112 0.993194 O\n0.500000 0.942971 0.591090 O\n0.500000 0.438641 0.658601 O\n0.500000 0.557510 0.840087 O\n0.500000 0.053767 0.907605 O\n0.245704 0.744036 0.494975 O\n0.246258 0.255645 0.507944 O\n0.251456 0.751423 0.742240 O\n0.250492 0.249440 0.757244 O\n0.000000 0.969832 0.338967 O\n0.000000 0.430387 0.410756 O\n0.000000 0.567280 0.594895 O\n0.000000 0.060086 0.658541 O\n0.742248 0.748301 0.244180 O\n0.740784 0.248071 0.253143 O\n0.754296 0.744036 0.494975 O\n0.753742 0.255645 0.507944 O\n0.500000 0.944953 0.090877 O\n0.500000 0.447053 0.156998 O\n0.500000 0.566196 0.344009 O\n0.500000 0.051417 0.410960 O\n0.252908 0.255951 0.002185 O\n0.257752 0.748301 0.244180 O\n0.259216 0.248071 0.253143 O\n0.000000 0.529317 0.092716 O\n0.000000 0.046289 0.166115 O\n0.747092 0.255951 0.002185 O\n",
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{
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"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
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{
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"structure_string": "Cu2 Ge14 N20\n1.0\n6.996960 0.000000 0.150240\n0.000000 7.378241 0.000000\n-2.493572 0.000000 9.955820\nCu Ge N\n2 14 20\ndirect\n0.949444 0.896978 0.672889 Cu\n0.949444 0.103022 0.172889 Cu\n0.549722 0.980935 0.823515 Ge\n0.549722 0.019065 0.323515 Ge\n0.341375 0.017227 0.024154 Ge\n0.341375 0.982773 0.524154 Ge\n0.117445 0.396002 0.073164 Ge\n0.117445 0.603998 0.573164 Ge\n0.657417 0.357602 0.991624 Ge\n0.657417 0.642398 0.491624 Ge\n0.846393 0.617554 0.813822 Ge\n0.846393 0.382446 0.313822 Ge\n0.304355 0.626962 0.881822 Ge\n0.304355 0.373038 0.381822 Ge\n0.488937 0.364759 0.686309 Ge\n0.488937 0.635241 0.186309 Ge\n0.769494 0.858300 0.799418 N\n0.769494 0.141700 0.299418 N\n0.554671 0.131975 0.972509 N\n0.554671 0.868025 0.472509 N\n0.324189 0.872643 0.868709 N\n0.324189 0.127357 0.368709 N\n0.129706 0.147484 0.049307 N\n0.129706 0.852516 0.549307 N\n0.293123 0.512353 0.721711 N\n0.293123 0.487647 0.221711 N\n0.447870 0.121131 0.674333 N\n0.447870 0.878869 0.174333 N\n0.880951 0.378053 0.131690 N\n0.880951 0.621947 0.631690 N\n0.078336 0.574140 0.939941 N\n0.078336 0.425860 0.439941 N\n0.705915 0.409380 0.824122 N\n0.705915 0.590620 0.324122 N\n0.502958 0.546089 0.020260 N\n0.502958 0.453911 0.520260 N\n",
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}