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{
"id": "mp-16253",
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"structure_string": "Ba4 Ca4 Si4\n1.0\n5.072547 0.000000 0.000000\n0.000000 8.577836 0.000000\n0.000000 0.000000 9.190732\nBa Ca Si\n4 4 4\ndirect\n0.250000 0.028479 0.175745 Ba\n0.750000 0.971521 0.824255 Ba\n0.250000 0.528479 0.324255 Ba\n0.750000 0.471521 0.675745 Ba\n0.750000 0.358637 0.074243 Ca\n0.250000 0.641363 0.925757 Ca\n0.750000 0.858637 0.425757 Ca\n0.250000 0.141363 0.574243 Ca\n0.250000 0.781574 0.608595 Si\n0.750000 0.218426 0.391405 Si\n0.250000 0.281574 0.891405 Si\n0.750000 0.718426 0.108595 Si\n",
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{
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"structure_string": "H14 C4 N14 O12\n1.0\n5.384438 0.350005 0.609914\n1.908201 8.259951 0.859083\n0.220858 0.134960 11.677478\nH C N O\n14 4 14 12\ndirect\n0.365242 0.412751 0.367917 H\n0.634758 0.587249 0.632083 H\n0.356153 0.417070 0.216664 H\n0.643847 0.582930 0.783336 H\n0.967444 0.143272 0.157313 H\n0.032556 0.856727 0.842687 H\n0.006280 0.129384 0.354683 H\n0.993720 0.870616 0.645317 H\n0.748799 0.242472 0.446271 H\n0.251201 0.757528 0.553729 H\n0.739068 0.345090 0.014364 H\n0.260932 0.654910 0.985636 H\n0.599082 0.193959 0.041291 H\n0.400918 0.806041 0.958709 H\n0.670884 0.784691 0.261613 C\n0.329116 0.215309 0.738387 C\n0.687724 0.272794 0.275613 C\n0.312276 0.727206 0.724387 C\n0.785364 0.222929 0.169305 N\n0.214636 0.777071 0.830695 N\n0.636057 0.288058 0.076612 N\n0.363943 0.711942 0.923388 N\n0.774145 0.704267 0.366182 N\n0.225855 0.295733 0.633818 N\n0.820804 0.746126 0.154604 N\n0.179196 0.253874 0.845396 N\n0.429731 0.903968 0.266480 N\n0.570269 0.096032 0.733520 N\n0.451984 0.378535 0.288592 N\n0.548016 0.621465 0.711408 N\n0.830470 0.216581 0.364676 N\n0.169530 0.783419 0.635324 N\n0.984163 0.606990 0.150616 O\n0.015837 0.393010 0.849384 O\n0.783555 0.850124 0.069429 O\n0.216445 0.149876 0.930571 O\n0.313280 0.946443 0.176942 O\n0.686720 0.053557 0.823058 O\n0.620839 0.669460 0.447960 O\n0.379161 0.330540 0.552040 O\n0.339868 0.965381 0.361655 O\n0.660132 0.034619 0.638345 O\n0.011867 0.672303 0.370456 O\n0.988133 0.327697 0.629544 O\n",
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},
{
"id": "mp-1520541",
"created_at": "2022-09-04T14:39:40.815688Z",
"structure_string": "Ba4 Sr4 La4 V4 O24\n1.0\n8.459768 0.000000 0.000000\n0.000000 8.476919 0.000000\n0.000000 0.000000 8.456195\nBa Sr La V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.752509 0.749548 0.751253 La\n0.247491 0.250452 0.751253 La\n0.247491 0.749548 0.248747 La\n0.752509 0.250452 0.248747 La\n0.246325 0.248448 0.250545 V\n0.753675 0.751552 0.250545 V\n0.753675 0.248448 0.749455 V\n0.246325 0.751552 0.749455 V\n0.025199 0.210788 0.281093 O\n0.974801 0.789212 0.281093 O\n0.974801 0.210788 0.718907 O\n0.025199 0.789212 0.718907 O\n0.278324 0.026611 0.212644 O\n0.278324 0.973389 0.787356 O\n0.721676 0.973389 0.212644 O\n0.721676 0.026611 0.787356 O\n0.213047 0.283545 0.028035 O\n0.786953 0.283545 0.971965 O\n0.213047 0.716455 0.971965 O\n0.786953 0.716455 0.028035 O\n0.472128 0.273538 0.229799 O\n0.527872 0.726462 0.229799 O\n0.527872 0.273538 0.770201 O\n0.472128 0.726462 0.770201 O\n0.217460 0.474591 0.279767 O\n0.217460 0.525409 0.720233 O\n0.782540 0.525409 0.279767 O\n0.782540 0.474591 0.720233 O\n0.270193 0.226331 0.474739 O\n0.729807 0.226331 0.525261 O\n0.270193 0.773669 0.525261 O\n0.729807 0.773669 0.474739 O\n",
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"formula_full": "Ba4 Sr4 La4 V4 O24",
"formula_reduced": "BaSrLaVO6",
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"spacegroup": 16
},
{
"id": "mp-1033230",
"created_at": "2022-09-04T14:39:44.520852Z",
"structure_string": "Mg6 Cd1 C1 O8\n1.0\n8.638636 -0.000000 0.000000\n-0.000000 4.334418 0.000000\n0.000000 0.000000 4.334418\nMg Cd C O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259531 0.000000 0.500000 Mg\n0.740469 -0.000000 0.500000 Mg\n0.259531 0.500000 -0.000000 Mg\n0.740469 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.000000 C\n0.268148 0.000000 -0.000000 O\n0.731852 -0.000000 0.000000 O\n0.250634 0.500000 0.500000 O\n0.749366 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1048505",
"created_at": "2022-09-04T14:39:44.137389Z",
"structure_string": "Sr4 Al2 Ga2 Fe4 O14\n1.0\n2.880087 11.418478 0.000000\n-2.880087 11.418478 0.000000\n0.000000 1.321482 5.349272\nSr Al Ga Fe O\n4 2 2 4 14\ndirect\n0.118482 0.686099 0.844737 Sr\n0.873955 0.327284 0.145355 Sr\n0.686099 0.118482 0.344737 Sr\n0.327284 0.873955 0.645355 Sr\n0.505237 0.001913 0.503321 Al\n0.001913 0.505237 0.003321 Al\n0.673318 0.328506 0.716136 Ga\n0.328506 0.673318 0.216136 Ga\n0.937888 0.447920 0.560145 Fe\n0.558790 0.081205 0.933630 Fe\n0.447920 0.937888 0.060145 Fe\n0.081205 0.558790 0.433630 Fe\n0.891881 0.718497 0.757857 O\n0.612332 0.390471 0.374107 O\n0.718497 0.891881 0.257857 O\n0.267030 0.884462 0.202567 O\n0.608393 0.780235 0.726870 O\n0.780235 0.608393 0.226870 O\n0.390471 0.612332 0.874107 O\n0.277276 0.122097 0.378730 O\n0.122097 0.277276 0.878730 O\n0.884462 0.267030 0.702567 O\n0.715828 0.131357 0.848334 O\n0.131357 0.715828 0.348334 O\n0.405980 0.216127 0.614952 O\n0.216127 0.405980 0.114952 O\n",
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{
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{
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"structure_string": "U4 P16 O48\n1.0\n7.993026 -0.002317 2.250916\n3.804666 7.790603 1.733510\n-0.028466 0.027356 14.674965\nU P O\n4 16 48\ndirect\n0.625777 0.669947 0.609131 U\n0.374223 0.330053 0.390869 U\n0.905214 0.840561 0.888709 U\n0.094786 0.159439 0.111291 U\n0.246819 0.012333 0.742795 P\n0.753181 0.987667 0.257205 P\n0.302630 0.471200 0.746478 P\n0.697370 0.528800 0.253522 P\n0.602441 0.866121 0.131812 P\n0.397559 0.133879 0.868188 P\n0.887513 0.645870 0.361322 P\n0.112487 0.354130 0.638678 P\n0.876113 0.919665 0.632839 P\n0.123887 0.080335 0.367161 P\n0.261044 0.727140 0.020709 P\n0.738956 0.272860 0.979291 P\n0.628816 0.622874 0.875152 P\n0.371184 0.377126 0.124848 P\n0.238637 0.744854 0.493966 P\n0.761363 0.255146 0.506034 P\n0.783713 0.645847 0.895220 O\n0.216287 0.354153 0.104780 O\n0.341685 0.573054 0.099803 O\n0.658315 0.426946 0.900197 O\n0.791628 0.712423 0.457592 O\n0.208372 0.287577 0.542408 O\n0.862025 0.101687 0.580657 O\n0.137975 0.898313 0.419343 O\n0.742073 0.873631 0.608873 O\n0.257927 0.126369 0.391127 O\n0.907370 0.798616 0.285444 O\n0.092630 0.201384 0.714556 O\n0.620106 0.945214 0.216159 O\n0.379894 0.054786 0.783841 O\n0.411363 0.305675 0.812998 O\n0.588637 0.694325 0.187002 O\n0.417610 0.982870 0.106774 O\n0.582390 0.017130 0.893226 O\n0.773246 0.820705 0.054016 O\n0.226754 0.179295 0.945984 O\n0.151928 0.686805 0.970706 O\n0.848072 0.313195 0.029294 O\n0.363278 0.922510 0.654122 O\n0.636722 0.077490 0.345878 O\n0.587278 0.674863 0.777825 O\n0.412722 0.325137 0.222175 O\n0.412367 0.743798 0.505547 O\n0.587633 0.256202 0.494453 O\n0.076980 0.497380 0.349591 O\n0.923020 0.502620 0.650409 O\n0.147063 0.927203 0.817345 O\n0.852937 0.072797 0.182655 O\n0.866202 0.927270 0.735907 O\n0.133798 0.072730 0.264093 O\n0.446381 0.528899 0.688486 O\n0.553619 0.471101 0.311514 O\n0.246765 0.586773 0.465859 O\n0.753235 0.413227 0.534141 O\n0.743653 0.609833 0.325811 O\n0.256347 0.390167 0.674189 O\n0.088913 0.794537 0.592337 O\n0.911087 0.205463 0.407663 O\n0.447621 0.725969 0.952311 O\n0.552379 0.274031 0.047689 O\n0.166617 0.891531 0.067522 O\n0.833383 0.108469 0.932478 O\n0.129915 0.597250 0.803152 O\n0.870085 0.402750 0.196848 O\n",
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{
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"structure_string": "Sr1 Mg2 Ga2 N4\n1.0\n0.000000 0.000000 3.367221\n-4.187842 4.184980 1.683610\n-4.217611 -4.214847 -1.683610\nSr Mg Ga N\n1 2 2 4\ndirect\n0.995055 0.009854 0.999964 Sr\n0.823206 0.541860 0.188273 Mg\n0.629922 0.193299 0.453143 Mg\n0.191503 0.443536 0.826543 Ga\n0.360024 0.828153 0.548200 Ga\n0.589391 0.636864 0.815645 N\n0.399914 0.345291 0.145119 N\n0.765885 0.836409 0.368178 N\n0.245100 0.164734 0.654935 N\n",
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{
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{
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{
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"structure_string": "Mg2 H4 Se2 O10\n1.0\n4.120673 3.519529 0.000000\n-4.120673 3.519529 0.000000\n0.000000 3.431789 6.985282\nMg H Se O\n2 4 2 10\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.967773 0.867019 0.204122 H\n0.132981 0.032227 0.295878 H\n0.032227 0.132981 0.795878 H\n0.867019 0.967773 0.704122 H\n0.415425 0.584575 0.750000 Se\n0.584575 0.415425 0.250000 Se\n0.281684 0.679906 0.583253 O\n0.320094 0.718316 0.916747 O\n0.718316 0.320094 0.416747 O\n0.679906 0.281684 0.083253 O\n0.315545 0.249946 0.849121 O\n0.750054 0.684455 0.650879 O\n0.684455 0.750054 0.150879 O\n0.249946 0.315545 0.349121 O\n0.877233 0.122767 0.750000 O\n0.122767 0.877233 0.250000 O\n",
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}