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{
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"structure_string": "K2 Sc2 B2 P4 H2 O18\n1.0\n5.339729 0.000000 0.000000\n0.489500 8.384714 0.000000\n1.480524 0.177593 8.340820\nK Sc B P H O\n2 2 2 4 2 18\ndirect\n0.719666 0.323134 0.120423 K\n0.280334 0.676866 0.879577 K\n0.276449 0.196586 0.804464 Sc\n0.723551 0.803414 0.195536 Sc\n0.887578 0.728818 0.558504 B\n0.112422 0.271182 0.441496 B\n0.787040 0.939573 0.806461 P\n0.212960 0.060427 0.193539 P\n0.806305 0.424040 0.699198 P\n0.193695 0.575960 0.300802 P\n0.580930 0.868151 0.516099 H\n0.419070 0.131849 0.483901 H\n0.560122 0.363396 0.795882 O\n0.439878 0.636604 0.204118 O\n0.718349 0.803370 0.453198 O\n0.281651 0.196630 0.546802 O\n0.466473 0.003396 0.247477 O\n0.533527 0.996604 0.752523 O\n0.028211 0.406732 0.793411 O\n0.971789 0.593268 0.206589 O\n0.038431 0.153959 0.334853 O\n0.961569 0.846041 0.665147 O\n0.059244 0.923437 0.155549 O\n0.940756 0.076563 0.844451 O\n0.125103 0.664910 0.463747 O\n0.874897 0.335090 0.536253 O\n0.268035 0.179525 0.049812 O\n0.731965 0.820475 0.950188 O\n0.257592 0.396404 0.340374 O\n0.742408 0.603596 0.659626 O\n",
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{
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{
"id": "mp-542783",
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"structure_string": "Ba4 H28 C8 O30\n1.0\n3.926480 6.756069 0.000000\n-3.926480 6.756069 0.000000\n0.000000 5.991389 13.828251\nBa H C O\n4 28 8 30\ndirect\n0.622201 0.741862 0.219043 Ba\n0.258138 0.377799 0.280957 Ba\n0.377799 0.258138 0.780957 Ba\n0.741862 0.622201 0.719043 Ba\n0.336029 0.178727 0.071491 H\n0.821273 0.663971 0.428509 H\n0.663971 0.821273 0.928509 H\n0.178727 0.336029 0.571491 H\n0.528827 0.187857 0.076274 H\n0.812143 0.471173 0.423726 H\n0.471173 0.812143 0.923726 H\n0.187857 0.528827 0.576274 H\n0.384873 0.572053 0.414184 H\n0.427947 0.615127 0.085816 H\n0.615127 0.427947 0.585816 H\n0.572053 0.384873 0.914184 H\n0.573094 0.368082 0.403818 H\n0.631918 0.426906 0.096182 H\n0.426906 0.631918 0.596182 H\n0.368082 0.573094 0.903818 H\n0.970706 0.268911 0.200833 H\n0.731089 0.029294 0.299167 H\n0.029294 0.731089 0.799167 H\n0.268911 0.970706 0.700833 H\n0.894294 0.231495 0.313021 H\n0.768505 0.105706 0.186979 H\n0.105706 0.768505 0.686979 H\n0.231495 0.894294 0.813021 H\n0.126520 0.895960 0.195685 H\n0.104040 0.873480 0.304315 H\n0.873480 0.104040 0.804315 H\n0.895960 0.126520 0.695685 H\n0.958987 0.786588 0.976887 C\n0.213412 0.041013 0.523113 C\n0.041013 0.213412 0.023113 C\n0.786588 0.958987 0.476887 C\n0.097849 0.726361 0.046564 C\n0.273639 0.902151 0.453436 C\n0.902151 0.273639 0.953436 C\n0.726361 0.097849 0.546564 C\n0.789482 0.781989 0.014118 O\n0.218011 0.210518 0.485882 O\n0.210518 0.218011 0.985882 O\n0.781989 0.789482 0.514118 O\n0.028686 0.832569 0.886449 O\n0.167431 0.971314 0.613551 O\n0.971314 0.167431 0.113551 O\n0.832569 0.028686 0.386449 O\n0.030783 0.679020 0.136053 O\n0.320980 0.969217 0.363947 O\n0.969217 0.320980 0.863947 O\n0.679020 0.030783 0.636053 O\n0.271568 0.724715 0.007848 O\n0.275285 0.728432 0.492152 O\n0.728432 0.275285 0.992152 O\n0.724715 0.271568 0.507848 O\n0.414270 0.158166 0.117747 O\n0.841834 0.585730 0.382253 O\n0.585730 0.841834 0.882253 O\n0.158166 0.414270 0.617747 O\n0.468062 0.476170 0.369037 O\n0.523830 0.531938 0.130963 O\n0.531938 0.523830 0.630963 O\n0.476170 0.468062 0.869037 O\n0.936156 0.326591 0.257353 O\n0.673409 0.063844 0.242647 O\n0.063844 0.673409 0.742647 O\n0.326591 0.936156 0.757353 O\n0.192785 0.807215 0.250000 O\n0.807215 0.192785 0.750000 O\n",
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"formula_full": "Ba4 H28 C8 O30",
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{
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"structure_string": "Ca3 Ag3 As3\n1.0\n3.633164 -6.292824 0.000000\n3.633164 6.292824 0.000000\n0.000000 0.000000 4.312695\nCa Ag As\n3 3 3\ndirect\n0.000000 0.587446 0.500000 Ca\n0.412554 0.412554 0.500000 Ca\n0.587446 0.000000 0.500000 Ca\n0.000000 0.250667 0.000000 Ag\n0.749333 0.749333 0.000000 Ag\n0.250667 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 As\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n",
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{
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"structure_string": "U1 Ga3 Ni1\n1.0\n-2.081972 2.081972 5.115115\n2.081972 -2.081972 5.115115\n2.081972 2.081972 -5.115115\nU Ga Ni\n1 3 1\ndirect\n0.994295 0.994295 0.000000 U\n0.409632 0.409632 0.000000 Ga\n0.246104 0.746104 0.500000 Ga\n0.746104 0.246104 0.500000 Ga\n0.633866 0.633866 0.000000 Ni\n",
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{
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{
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{
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"structure_string": "In11 Cu9 Se20\n1.0\n-6.625764 6.625764 5.987731\n6.625764 -6.625764 5.987731\n6.625764 6.625764 -5.987731\nIn Cu Se\n11 9 20\ndirect\n0.500000 0.500000 0.000000 In\n0.594798 0.187077 0.792884 In\n0.041358 0.348028 0.903134 In\n0.812923 0.605807 0.407721 In\n0.250000 0.750000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.444893 0.138224 0.096866 In\n0.198086 0.405202 0.592279 In\n0.651972 0.555107 0.693331 In\n0.394193 0.801914 0.207116 In\n0.861776 0.958642 0.306669 In\n0.699897 0.900057 0.600504 Cu\n0.900607 0.300103 0.200159 Cu\n0.099943 0.700447 0.799841 Cu\n0.147961 0.039992 0.696719 Cu\n0.299553 0.099393 0.399496 Cu\n0.343273 0.451241 0.303281 Cu\n0.548759 0.852039 0.892031 Cu\n0.750000 0.250000 0.500000 Cu\n0.960008 0.656727 0.107969 Cu\n0.768198 0.159401 0.678080 Se\n0.971028 0.561004 0.280435 Se\n0.438996 0.719431 0.410024 Se\n0.880598 0.887053 0.520193 Se\n0.309407 0.028972 0.589976 Se\n0.167803 0.959605 0.880283 Se\n0.639595 0.119402 0.006455 Se\n0.079322 0.287520 0.119717 Se\n0.513871 0.422254 0.210601 Se\n0.366861 0.360405 0.479807 Se\n0.840599 0.518678 0.608796 Se\n0.280569 0.690593 0.719565 Se\n0.712480 0.832197 0.791802 Se\n0.577746 0.788347 0.091617 Se\n0.040395 0.920678 0.208198 Se\n0.481322 0.090118 0.321920 Se\n0.909882 0.231802 0.391204 Se\n0.211653 0.303270 0.789399 Se\n0.696730 0.486129 0.908383 Se\n0.112947 0.633139 0.993545 Se\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:41.116000Z",
"spacegroup": 82
},
{
"id": "mp-1210891",
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"structure_string": "Na12 Ti8 Mn12 Si16 O64 F8\n1.0\n0.000000 9.793867 0.000000\n9.664066 0.000000 -4.721552\n-9.585041 0.000000 -10.104201\nNa Ti Mn Si O F\n12 8 12 16 64 8\ndirect\n0.607733 0.201057 0.989872 Na\n0.392267 0.798943 0.010128 Na\n0.107733 0.298943 0.510128 Na\n0.892267 0.701057 0.489872 Na\n0.380788 0.426493 0.919365 Na\n0.619212 0.573507 0.080635 Na\n0.880788 0.073507 0.580635 Na\n0.119212 0.926493 0.419365 Na\n0.124677 0.923594 0.920841 Na\n0.875323 0.076406 0.079159 Na\n0.624677 0.576406 0.579159 Na\n0.375323 0.423594 0.420841 Na\n0.401682 0.779185 0.752151 Ti\n0.598318 0.220815 0.247849 Ti\n0.901682 0.720815 0.747849 Ti\n0.098318 0.279185 0.252151 Ti\n0.105946 0.283672 0.767704 Ti\n0.894054 0.716328 0.232296 Ti\n0.605946 0.216328 0.732296 Ti\n0.394054 0.783672 0.267704 Ti\n0.386459 0.803391 0.513354 Mn\n0.613541 0.196609 0.486646 Mn\n0.886459 0.696609 0.986646 Mn\n0.113541 0.303391 0.013354 Mn\n0.372329 0.435634 0.679546 Mn\n0.627671 0.564366 0.320454 Mn\n0.872329 0.064366 0.820454 Mn\n0.127671 0.935634 0.179546 Mn\n0.134054 0.935707 0.680090 Mn\n0.865946 0.064293 0.319910 Mn\n0.634054 0.564293 0.819910 Mn\n0.365946 0.435707 0.180090 Mn\n0.341724 0.117612 0.856092 Si\n0.658276 0.882388 0.143908 Si\n0.841724 0.382388 0.643908 Si\n0.158276 0.617612 0.356092 Si\n0.668709 0.878143 0.642830 Si\n0.331291 0.121857 0.357170 Si\n0.168709 0.621857 0.857170 Si\n0.831291 0.378143 0.142830 Si\n0.165510 0.614256 0.585106 Si\n0.834490 0.385744 0.414894 Si\n0.665510 0.885744 0.914894 Si\n0.334490 0.114256 0.085106 Si\n0.336162 0.121155 0.585692 Si\n0.663838 0.878845 0.414308 Si\n0.836162 0.378845 0.914308 Si\n0.163838 0.621155 0.085692 Si\n0.519872 0.381817 0.275888 O\n0.480128 0.618183 0.724112 O\n0.019872 0.118183 0.224112 O\n0.980128 0.881817 0.775888 O\n0.221081 0.474841 0.799177 O\n0.778919 0.525159 0.200823 O\n0.721081 0.025159 0.700823 O\n0.278919 0.974841 0.299177 O\n0.028725 0.122067 0.736889 O\n0.971275 0.877933 0.263111 O\n0.528725 0.377933 0.763111 O\n0.471275 0.622067 0.236889 O\n0.506330 0.844529 0.650867 O\n0.493670 0.155471 0.349133 O\n0.006330 0.655471 0.849133 O\n0.993670 0.344529 0.150867 O\n0.235997 0.241671 0.872435 O\n0.764003 0.758329 0.127565 O\n0.735997 0.258329 0.627565 O\n0.264003 0.741671 0.372435 O\n0.746293 0.019434 0.921513 O\n0.253707 0.980566 0.078487 O\n0.246293 0.480566 0.578487 O\n0.753707 0.519434 0.421513 O\n0.759598 0.762974 0.667598 O\n0.240402 0.237026 0.332402 O\n0.259598 0.737026 0.832402 O\n0.740402 0.262974 0.167598 O\n0.272684 0.978028 0.577799 O\n0.727316 0.021972 0.422201 O\n0.772684 0.521972 0.922201 O\n0.227316 0.478028 0.077799 O\n0.378112 0.112345 0.970343 O\n0.621888 0.887655 0.029657 O\n0.878112 0.387655 0.529657 O\n0.121888 0.612345 0.470343 O\n0.487046 0.153292 0.813215 O\n0.512954 0.846708 0.186785 O\n0.987046 0.346708 0.686785 O\n0.012954 0.653292 0.313215 O\n0.197533 0.651604 0.979386 O\n0.802467 0.348396 0.020614 O\n0.697533 0.848396 0.520614 O\n0.302467 0.151604 0.479386 O\n0.002222 0.367357 0.896698 O\n0.997778 0.632643 0.103302 O\n0.502222 0.132643 0.603302 O\n0.497778 0.867357 0.396698 O\n0.277464 0.976412 0.791142 O\n0.722536 0.023588 0.208858 O\n0.777464 0.523588 0.708858 O\n0.222536 0.476412 0.291142 O\n0.259532 0.746311 0.632155 O\n0.740468 0.253689 0.367845 O\n0.759532 0.753689 0.867845 O\n0.240468 0.246311 0.132155 O\n0.519299 0.866700 0.855107 O\n0.480701 0.133300 0.144893 O\n0.019299 0.633300 0.644893 O\n0.980701 0.366700 0.355107 O\n0.258694 0.241986 0.669061 O\n0.741306 0.758014 0.330939 O\n0.758694 0.258014 0.830939 O\n0.241306 0.741986 0.169061 O\n0.014638 0.121857 0.956673 F\n0.985362 0.878143 0.043327 F\n0.514638 0.378143 0.543327 F\n0.485362 0.621857 0.456673 F\n0.007989 0.890404 0.558248 F\n0.992011 0.109596 0.441752 F\n0.507989 0.609596 0.941752 F\n0.492011 0.390404 0.058248 F\n",
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],
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"formula_full": "Na12 Ti8 Mn12 Si16 O64 F8",
"formula_reduced": "Na3Ti2Mn3Si4(O8F)2",
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},
{
"id": "mp-777849",
"created_at": "2022-09-04T14:42:10.269165Z",
"structure_string": "Nb3 P6 W1 O24\n1.0\n7.914252 -4.433427 0.000000\n7.914252 4.433427 0.000000\n5.430723 0.000000 7.266216\nNb P W O\n3 6 1 24\ndirect\n0.859666 0.859666 0.859666 Nb\n0.641644 0.641644 0.641644 Nb\n0.359869 0.359869 0.359869 Nb\n0.534111 0.966043 0.250591 P\n0.250591 0.534111 0.966043 P\n0.966043 0.250591 0.534111 P\n0.031978 0.749527 0.467856 P\n0.749527 0.467856 0.031978 P\n0.467856 0.031978 0.749527 P\n0.141633 0.141633 0.141633 W\n0.507838 0.866052 0.709780 O\n0.866052 0.709780 0.507838 O\n0.712202 0.936768 0.079972 O\n0.709780 0.507838 0.866052 O\n0.572733 0.791479 0.419329 O\n0.373345 0.980276 0.228894 O\n0.079972 0.712202 0.936768 O\n0.419329 0.572733 0.791479 O\n0.791479 0.419329 0.572733 O\n0.001705 0.775846 0.639176 O\n0.055079 0.910678 0.293421 O\n0.775846 0.639176 0.001705 O\n0.228894 0.373345 0.980276 O\n0.936768 0.079972 0.712202 O\n0.980276 0.228894 0.373345 O\n0.205935 0.573187 0.444804 O\n0.573187 0.444804 0.205935 O\n0.910678 0.293421 0.055079 O\n0.639176 0.001705 0.775846 O\n0.444804 0.205935 0.573187 O\n0.280300 0.503466 0.134815 O\n0.293421 0.055079 0.910678 O\n0.134815 0.280300 0.503466 O\n0.503466 0.134815 0.280300 O\n",
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]
}