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{
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{
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"structure_string": "Na8 Ge8 Se20\n1.0\n6.760127 -6.907357 0.000000\n6.760127 6.907357 0.000000\n0.000000 0.000000 11.265983\nNa Ge Se\n8 8 20\ndirect\n0.924534 0.424059 0.750000 Na\n0.075466 0.575941 0.250000 Na\n0.575941 0.075466 0.750000 Na\n0.424059 0.924534 0.250000 Na\n0.145020 0.145020 0.500000 Na\n0.854980 0.854980 0.000000 Na\n0.854980 0.854980 0.500000 Na\n0.145020 0.145020 0.000000 Na\n0.593621 0.686457 0.750000 Ge\n0.406379 0.313543 0.250000 Ge\n0.313543 0.406379 0.750000 Ge\n0.686457 0.593621 0.250000 Ge\n0.255243 0.744757 0.919933 Ge\n0.744757 0.255243 0.419933 Ge\n0.255243 0.744757 0.580067 Ge\n0.744757 0.255243 0.080067 Ge\n0.732329 0.830251 0.250000 Se\n0.267671 0.169749 0.750000 Se\n0.169749 0.267671 0.250000 Se\n0.830251 0.732329 0.750000 Se\n0.156872 0.843128 0.087386 Se\n0.843128 0.156872 0.587386 Se\n0.156872 0.843128 0.412614 Se\n0.843128 0.156872 0.912614 Se\n0.150197 0.849803 0.750000 Se\n0.849803 0.150197 0.250000 Se\n0.499564 0.202073 0.076031 Se\n0.500436 0.797927 0.576031 Se\n0.797927 0.500436 0.423969 Se\n0.202073 0.499564 0.923969 Se\n0.500436 0.797927 0.923969 Se\n0.499564 0.202073 0.423969 Se\n0.202073 0.499564 0.576031 Se\n0.797927 0.500436 0.076031 Se\n0.558130 0.441870 0.750000 Se\n0.441870 0.558130 0.250000 Se\n",
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"formula_full": "Na8 Ge8 Se20",
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},
{
"id": "mp-1188237",
"created_at": "2022-09-04T14:39:30.067379Z",
"structure_string": "Tm12 Ir4\n1.0\n0.000000 0.000000 6.273890\n7.209125 0.000000 0.000000\n0.000000 9.114613 0.000000\nTm Ir\n12 4\ndirect\n0.328625 0.676859 0.062311 Tm\n0.171375 0.176859 0.437689 Tm\n0.671375 0.323141 0.562311 Tm\n0.828625 0.823141 0.937689 Tm\n0.671375 0.323141 0.937689 Tm\n0.828625 0.823141 0.562311 Tm\n0.328625 0.676859 0.437689 Tm\n0.171375 0.176859 0.062311 Tm\n0.866688 0.534735 0.250000 Tm\n0.633312 0.034735 0.250000 Tm\n0.133312 0.465265 0.750000 Tm\n0.366688 0.965265 0.750000 Tm\n0.046223 0.882012 0.250000 Ir\n0.453777 0.382012 0.250000 Ir\n0.953777 0.117988 0.750000 Ir\n0.546223 0.617988 0.750000 Ir\n",
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{
"id": "mp-1188988",
"created_at": "2022-09-04T14:39:29.497246Z",
"structure_string": "Mg4 Ti2 B4 Ir10\n1.0\n9.536886 0.000000 0.000000\n0.000000 9.536886 0.000000\n0.000000 0.000000 2.957243\nMg Ti B Ir\n4 2 4 10\ndirect\n0.823777 0.323777 0.000000 Mg\n0.176223 0.676223 0.000000 Mg\n0.323777 0.176223 0.000000 Mg\n0.676223 0.823777 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.623758 0.123758 0.000000 B\n0.376242 0.876242 0.000000 B\n0.123758 0.376242 0.000000 B\n0.876242 0.623758 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.715667 0.571991 0.500000 Ir\n0.284333 0.428009 0.500000 Ir\n0.215667 0.928009 0.500000 Ir\n0.784333 0.071991 0.500000 Ir\n0.428009 0.715667 0.500000 Ir\n0.571991 0.284333 0.500000 Ir\n0.071991 0.215667 0.500000 Ir\n0.928009 0.784333 0.500000 Ir\n",
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"elements": [
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"B",
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"volume": 268.96774074745946,
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"formula_full": "Mg4 Ti2 B4 Ir10",
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"updated_at": "2021-11-28T01:34:41.696000Z",
"spacegroup": 127
},
{
"id": "mp-8279",
"created_at": "2022-09-04T14:39:29.536661Z",
"structure_string": "Ba1 Cd2 P2\n1.0\n2.231001 -3.864207 0.000000\n2.231001 3.864207 0.000000\n0.000000 0.000000 7.633084\nBa Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.369122 Cd\n0.333333 0.666667 0.630878 Cd\n0.666667 0.333333 0.733469 P\n0.333333 0.666667 0.266531 P\n",
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"density": 5.350860454795707,
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{
"id": "mp-554081",
"created_at": "2022-09-04T14:39:29.549165Z",
"structure_string": "Ca8 P4 Cl4 O16\n1.0\n6.252665 0.000000 0.000000\n0.000000 7.051990 0.000000\n0.000000 0.000000 10.911562\nCa P Cl O\n8 4 4 16\ndirect\n0.366632 0.750000 0.500000 Ca\n0.129594 0.028230 0.750000 Ca\n0.633368 0.250000 0.500000 Ca\n0.129594 0.471770 0.250000 Ca\n0.633368 0.250000 0.000000 Ca\n0.870406 0.528230 0.750000 Ca\n0.366632 0.750000 0.000000 Ca\n0.870406 0.971770 0.250000 Ca\n0.862447 0.750000 0.000000 P\n0.137553 0.250000 0.500000 P\n0.137553 0.250000 0.000000 P\n0.862447 0.750000 0.500000 P\n0.519073 0.217124 0.250000 Cl\n0.519073 0.282876 0.750000 Cl\n0.480927 0.717124 0.250000 Cl\n0.480927 0.782876 0.750000 Cl\n0.989997 0.228124 0.114915 O\n0.284164 0.423639 0.476668 O\n0.010003 0.728124 0.385085 O\n0.715836 0.923639 0.476668 O\n0.010003 0.771876 0.614915 O\n0.715836 0.576361 0.523332 O\n0.989997 0.228124 0.385085 O\n0.989997 0.271876 0.885085 O\n0.715836 0.923639 0.023332 O\n0.989997 0.271876 0.614915 O\n0.715836 0.576361 0.976668 O\n0.284164 0.423639 0.023332 O\n0.010003 0.728124 0.114915 O\n0.010003 0.771876 0.885085 O\n0.284164 0.076361 0.523332 O\n0.284164 0.076361 0.976668 O\n",
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"density": 2.907121501294802,
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"formula_full": "Ca8 P4 Cl4 O16",
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{
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"structure_string": "Cu3 P8 N2 O24\n1.0\n7.339321 0.000000 0.000000\n1.594252 7.932993 0.000000\n3.496981 2.904776 8.758207\nCu P N O\n3 8 2 24\ndirect\n0.000000 0.500000 0.000000 Cu\n0.628006 0.051207 0.596709 Cu\n0.371994 0.948793 0.403291 Cu\n0.625143 0.381660 0.293028 P\n0.374857 0.618340 0.706972 P\n0.269408 0.342816 0.235369 P\n0.730592 0.657184 0.764631 P\n0.053271 0.204460 0.561180 P\n0.946729 0.795540 0.438820 P\n0.260779 0.267211 0.757880 P\n0.739221 0.732789 0.242120 P\n0.721165 0.147794 0.951713 N\n0.278835 0.852206 0.048287 N\n0.451382 0.441803 0.217130 O\n0.548618 0.558197 0.782870 O\n0.113921 0.354306 0.394141 O\n0.886079 0.645694 0.605859 O\n0.127581 0.288971 0.654506 O\n0.872419 0.711029 0.345494 O\n0.373745 0.447065 0.662696 O\n0.626255 0.552935 0.337304 O\n0.817788 0.342505 0.183497 O\n0.182212 0.657495 0.816503 O\n0.543719 0.233605 0.439872 O\n0.456281 0.766395 0.560128 O\n0.196567 0.456353 0.105459 O\n0.803433 0.543647 0.894541 O\n0.327623 0.149781 0.242987 O\n0.672377 0.850219 0.757013 O\n0.169460 0.027364 0.555034 O\n0.830540 0.972636 0.444966 O\n0.837522 0.206219 0.620642 O\n0.162478 0.793781 0.379358 O\n0.139530 0.268045 0.915686 O\n0.860470 0.731955 0.084314 O\n0.410980 0.108306 0.753757 O\n0.589020 0.891694 0.246243 O\n",
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"formula_full": "Cu3 P8 N2 O24",
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{
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"structure_string": "Ba2 Ir1 O4\n1.0\n-2.031498 2.031498 6.745486\n2.031498 -2.031498 6.745486\n2.031498 2.031498 -6.745486\nBa Ir O\n2 1 4\ndirect\n0.354761 0.354761 0.000000 Ba\n0.645239 0.645239 0.000000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 O\n0.154727 0.154727 0.000000 O\n0.845273 0.845273 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sr8 Fe3 N8\n1.0\n2.678997 9.422972 0.000000\n-2.678997 9.422972 0.000000\n0.000000 2.055045 7.203667\nSr Fe N\n8 3 8\ndirect\n0.030764 0.030764 0.736103 Sr\n0.800304 0.800304 0.807013 Sr\n0.405037 0.405037 0.963816 Sr\n0.667204 0.667204 0.532046 Sr\n0.332796 0.332796 0.467954 Sr\n0.594963 0.594963 0.036184 Sr\n0.969236 0.969236 0.263897 Sr\n0.199696 0.199696 0.192987 Sr\n0.811635 0.811635 0.206775 Fe\n0.500000 0.500000 0.500000 Fe\n0.188365 0.188365 0.793225 Fe\n0.276472 0.276472 0.828826 N\n0.473474 0.473474 0.280558 N\n0.526526 0.526526 0.719442 N\n0.108686 0.108686 0.983270 N\n0.891314 0.891314 0.016730 N\n0.723528 0.723528 0.171174 N\n0.821477 0.821477 0.430600 N\n0.178523 0.178523 0.569400 N\n",
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{
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"structure_string": "Sr8 Li4 H8 N4\n1.0\n3.844221 0.000000 0.000000\n0.000000 7.295106 0.000000\n0.000000 0.000000 14.266079\nSr Li H N\n8 4 8 4\ndirect\n0.250000 0.359317 0.101967 Sr\n0.250000 0.859317 0.398033 Sr\n0.750000 0.640683 0.898033 Sr\n0.750000 0.140683 0.601967 Sr\n0.250000 0.386428 0.412200 Sr\n0.250000 0.886428 0.087800 Sr\n0.750000 0.613572 0.587800 Sr\n0.750000 0.113572 0.912200 Sr\n0.250000 0.382766 0.730707 Li\n0.250000 0.882766 0.769293 Li\n0.750000 0.617234 0.269293 Li\n0.750000 0.117234 0.230707 Li\n0.250000 0.380268 0.921536 H\n0.250000 0.880268 0.578464 H\n0.750000 0.619732 0.078464 H\n0.750000 0.119732 0.421536 H\n0.250000 0.114707 0.268643 H\n0.250000 0.614707 0.231357 H\n0.750000 0.885293 0.731357 H\n0.750000 0.385293 0.768643 H\n0.250000 0.367999 0.593472 N\n0.250000 0.867999 0.906528 N\n0.750000 0.632001 0.406528 N\n0.750000 0.132001 0.093472 N\n",
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},
{
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"structure_string": "Cr2 S2\n1.0\n1.692988 -2.932341 0.000000\n1.692988 2.932341 0.000000\n0.000000 0.000000 5.745644\nCr S\n2 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
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"elements": [
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],
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"formula_full": "Cr2 S2",
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{
"id": "mp-1198458",
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"structure_string": "Rb8 Sc4 Si16 O40 F4\n1.0\n0.000000 -8.518649 0.000000\n-10.879039 0.000000 4.220593\n0.010752 0.000000 -11.840578\nRb Sc Si O F\n8 4 16 40 4\ndirect\n0.250000 0.554570 0.448415 Rb\n0.750000 0.445430 0.551585 Rb\n0.750000 0.920192 0.919438 Rb\n0.250000 0.079808 0.080562 Rb\n0.250000 0.988604 0.471901 Rb\n0.750000 0.011396 0.528099 Rb\n0.750000 0.529589 0.965966 Rb\n0.250000 0.470411 0.034034 Rb\n0.503592 0.706477 0.291402 Sc\n0.003592 0.293523 0.708598 Sc\n0.496408 0.293523 0.708598 Sc\n0.996408 0.706477 0.291402 Sc\n0.439286 0.609839 0.770507 Si\n0.939286 0.390161 0.229493 Si\n0.560714 0.390161 0.229493 Si\n0.060714 0.609839 0.770507 Si\n0.566457 0.979088 0.246287 Si\n0.066457 0.020912 0.753713 Si\n0.433543 0.020912 0.753713 Si\n0.933543 0.979088 0.246287 Si\n0.937238 0.756270 0.609103 Si\n0.437238 0.243730 0.390897 Si\n0.062762 0.243730 0.390897 Si\n0.562762 0.756270 0.609103 Si\n0.436852 0.771251 0.038080 Si\n0.936852 0.228749 0.961920 Si\n0.563148 0.228749 0.961920 Si\n0.063148 0.771251 0.038080 Si\n0.250000 0.599444 0.783944 O\n0.750000 0.400556 0.216056 O\n0.250000 0.277014 0.385872 O\n0.750000 0.722986 0.614128 O\n0.502327 0.719876 0.896609 O\n0.002327 0.280124 0.103391 O\n0.497673 0.280124 0.103391 O\n0.997673 0.719876 0.896609 O\n0.471105 0.657675 0.657088 O\n0.971105 0.342325 0.342912 O\n0.528895 0.342325 0.342912 O\n0.028895 0.657675 0.657088 O\n0.750000 0.025865 0.255296 O\n0.250000 0.974135 0.744704 O\n0.457373 0.104278 0.287197 O\n0.957373 0.895722 0.712803 O\n0.542627 0.895722 0.712803 O\n0.042627 0.104278 0.287197 O\n0.525663 0.906951 0.100077 O\n0.025663 0.093049 0.899923 O\n0.474337 0.093049 0.899923 O\n0.974337 0.906951 0.100077 O\n0.250000 0.805758 0.035296 O\n0.750000 0.194242 0.964704 O\n0.525637 0.482064 0.748994 O\n0.025637 0.517936 0.251006 O\n0.474363 0.517936 0.251006 O\n0.974363 0.482064 0.748994 O\n0.528529 0.895880 0.324208 O\n0.028529 0.104120 0.675792 O\n0.471471 0.104120 0.675792 O\n0.971471 0.895880 0.324208 O\n0.475665 0.679065 0.106201 O\n0.975665 0.320935 0.893799 O\n0.524335 0.320935 0.893799 O\n0.024335 0.679065 0.106201 O\n0.502966 0.746026 0.478441 O\n0.002966 0.253974 0.521559 O\n0.497034 0.253974 0.521559 O\n0.997034 0.746026 0.478441 O\n0.250000 0.724182 0.307067 F\n0.750000 0.275818 0.692933 F\n0.750000 0.687970 0.274529 F\n0.250000 0.312030 0.725471 F\n",
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"elements": [
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],
"chemical_system": "F-O-Rb-Sc-Si",
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"volume": 1096.9356132894545,
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"formula_full": "Rb8 Sc4 Si16 O40 F4",
"formula_reduced": "Rb2ScSi4O10F",
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"energy": -562.30262655,
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"updated_at": "2021-11-28T01:34:35.641000Z",
"spacegroup": 11
}
]
}