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{
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{
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{
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"structure_string": "Li4 H16 C4 S4 N4 O8\n1.0\n5.888957 0.000000 0.000000\n0.000000 8.381545 0.000000\n0.000000 0.000000 9.905136\nLi H C S N O\n4 16 4 4 4 8\ndirect\n0.615063 0.250000 0.213143 Li\n0.115063 0.250000 0.286857 Li\n0.384937 0.750000 0.786857 Li\n0.884937 0.750000 0.713143 Li\n0.187129 0.571445 0.591136 H\n0.687129 0.928555 0.908864 H\n0.812871 0.071445 0.408864 H\n0.312871 0.428555 0.091136 H\n0.812871 0.428555 0.408864 H\n0.312871 0.071445 0.091136 H\n0.187129 0.928555 0.591136 H\n0.687129 0.571445 0.908864 H\n0.152914 0.483090 0.730613 H\n0.652914 0.016910 0.769387 H\n0.847086 0.983090 0.269387 H\n0.347086 0.516910 0.230613 H\n0.847086 0.516910 0.269387 H\n0.347086 0.983090 0.230613 H\n0.152914 0.016910 0.730613 H\n0.652914 0.483090 0.769387 H\n0.959200 0.250000 0.968005 C\n0.459200 0.250000 0.531995 C\n0.040800 0.750000 0.031995 C\n0.540800 0.750000 0.468005 C\n0.186952 0.250000 0.872147 S\n0.686952 0.250000 0.627853 S\n0.813048 0.750000 0.127853 S\n0.313048 0.750000 0.372147 S\n0.799432 0.250000 0.040230 N\n0.299432 0.250000 0.459770 N\n0.200568 0.750000 0.959770 N\n0.700568 0.750000 0.540230 N\n0.158367 0.588866 0.687287 O\n0.658367 0.911134 0.812713 O\n0.841633 0.088866 0.312713 O\n0.341633 0.411134 0.187287 O\n0.841633 0.411134 0.312713 O\n0.341633 0.088866 0.187287 O\n0.158367 0.911134 0.687287 O\n0.658367 0.588866 0.812713 O\n",
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{
"id": "mp-1248208",
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"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n8.963994 -0.618302 0.285893\n-0.553996 10.086787 0.972208\n0.410804 1.028293 10.007834\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.164052 0.534046 0.200748 Na\n0.177177 0.213254 0.355662 Na\n0.424599 0.845191 0.390551 Na\n0.575401 0.154809 0.609449 Na\n0.822823 0.786746 0.644338 Na\n0.835948 0.465954 0.799252 Na\n0.166618 0.515796 0.569796 Ca\n0.149209 0.063052 0.039394 Ca\n0.396980 0.358387 0.977647 Ca\n0.603020 0.641613 0.022353 Ca\n0.850791 0.936948 0.960606 Ca\n0.833382 0.484204 0.430204 Ca\n0.380229 0.851528 0.061219 Zr\n0.450750 0.488331 0.328156 Zr\n0.549250 0.511669 0.671844 Zr\n0.619771 0.148472 0.938781 Zr\n0.751964 0.379478 0.134875 Si\n0.832336 0.945204 0.348224 Si\n0.087246 0.786214 0.849818 Si\n0.949743 0.186481 0.705476 Si\n0.050257 0.813519 0.294524 Si\n0.912754 0.213786 0.150182 Si\n0.167664 0.054796 0.651776 Si\n0.248036 0.620522 0.865125 Si\n0.153366 0.854722 0.975208 O\n0.033584 0.133346 0.572359 O\n0.141010 0.890121 0.701533 O\n0.290927 0.513300 0.771403 O\n0.096175 0.237120 0.135804 O\n0.032874 0.649152 0.337622 O\n0.932420 0.896691 0.193250 O\n0.238287 0.427091 0.400815 O\n0.379674 0.707666 0.930697 O\n0.415794 0.461390 0.144723 O\n0.221081 0.886011 0.234864 O\n0.557283 0.291155 0.795953 O\n0.488481 0.706501 0.580636 O\n0.413894 0.606054 0.505007 O\n0.399167 0.079811 0.018331 O\n0.600833 0.920189 0.981669 O\n0.586106 0.393946 0.494993 O\n0.511519 0.293499 0.419364 O\n0.442717 0.708845 0.204047 O\n0.778919 0.113989 0.765136 O\n0.584206 0.538610 0.855277 O\n0.620326 0.292334 0.069303 O\n0.761713 0.572909 0.599185 O\n0.067580 0.103309 0.806750 O\n0.967126 0.350848 0.662378 O\n0.903825 0.762880 0.864196 O\n0.709073 0.486700 0.228597 O\n0.858990 0.109879 0.298467 O\n0.966416 0.866654 0.427641 O\n0.846634 0.145278 0.024792 O\n0.155038 0.505750 0.996058 F\n0.263526 0.047898 0.499921 F\n0.325730 0.125040 0.698698 F\n0.674270 0.874960 0.301302 F\n0.736474 0.952102 0.500079 F\n0.844962 0.494250 0.003942 F\n",
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.431422 0.000000 0.006209\n0.000000 6.089010 0.000000\n0.008487 0.000000 14.291270\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.997506 0.497957 0.666998 Li\n0.999551 0.001678 0.998554 Li\n0.999551 0.498322 0.998554 Li\n0.997277 0.000361 0.333778 Li\n0.997277 0.499639 0.333778 Li\n0.997506 0.002043 0.666998 Li\n0.502633 0.000488 0.500849 Li\n0.502633 0.499512 0.500849 Li\n0.502072 0.000312 0.166779 Li\n0.502072 0.499688 0.166779 Li\n0.501320 0.000528 0.832960 Li\n0.501320 0.499472 0.832960 Li\n0.218559 0.750000 0.159396 Mn\n0.218303 0.750000 0.493778 Mn\n0.280911 0.250000 0.326485 Mn\n0.719112 0.750000 0.006371 Mn\n0.218448 0.750000 0.823924 Fe\n0.281372 0.250000 0.659813 Fe\n0.280168 0.250000 0.990936 Fe\n0.720100 0.750000 0.341532 Fe\n0.723217 0.750000 0.671005 Co\n0.778767 0.250000 0.838704 Co\n0.779600 0.250000 0.506091 Co\n0.780829 0.250000 0.172172 Co\n0.094612 0.250000 0.806034 P\n0.091661 0.250000 0.137556 P\n0.090787 0.250000 0.473257 P\n0.409484 0.750000 0.305712 P\n0.406875 0.750000 0.641512 P\n0.404309 0.750000 0.971790 P\n0.597269 0.250000 0.360705 P\n0.594453 0.250000 0.028204 P\n0.596848 0.250000 0.694448 P\n0.907322 0.750000 0.858599 P\n0.903889 0.750000 0.194927 P\n0.902344 0.750000 0.528308 P\n0.041107 0.750000 0.237852 O\n0.039963 0.750000 0.569935 O\n0.046433 0.750000 0.898521 O\n0.096797 0.250000 0.580768 O\n0.097699 0.250000 0.913509 O\n0.095891 0.250000 0.245274 O\n0.162051 0.047867 0.092647 O\n0.162051 0.452133 0.092647 O\n0.160297 0.047652 0.427642 O\n0.160297 0.452348 0.427642 O\n0.165819 0.047029 0.761351 O\n0.165819 0.452971 0.761351 O\n0.336837 0.546993 0.596477 O\n0.336837 0.953007 0.596477 O\n0.339270 0.547492 0.261075 O\n0.339270 0.952508 0.261075 O\n0.332578 0.547351 0.928221 O\n0.332578 0.952649 0.928221 O\n0.405433 0.750000 0.413530 O\n0.404239 0.750000 0.079464 O\n0.399899 0.750000 0.749099 O\n0.459945 0.250000 0.403320 O\n0.455545 0.250000 0.067682 O\n0.457917 0.250000 0.734579 O\n0.547602 0.750000 0.264768 O\n0.541854 0.750000 0.929300 O\n0.546086 0.750000 0.601098 O\n0.599485 0.250000 0.253144 O\n0.600314 0.250000 0.920291 O\n0.600742 0.250000 0.586609 O\n0.664572 0.048557 0.074195 O\n0.668639 0.047941 0.405808 O\n0.666673 0.046580 0.740040 O\n0.666673 0.453420 0.740040 O\n0.664572 0.451443 0.074195 O\n0.668639 0.452059 0.405808 O\n0.837875 0.545531 0.903279 O\n0.837875 0.954469 0.903279 O\n0.832754 0.545435 0.238587 O\n0.830882 0.546219 0.572958 O\n0.832754 0.954565 0.238587 O\n0.830882 0.953781 0.572958 O\n0.901875 0.750000 0.750668 O\n0.901028 0.750000 0.420801 O\n0.903852 0.750000 0.087220 O\n0.955784 0.250000 0.765439 O\n0.952520 0.250000 0.097707 O\n0.951540 0.250000 0.433769 O\n",
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{
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},
{
"id": "mp-1212264",
"created_at": "2022-09-04T14:42:03.422031Z",
"structure_string": "K4 Na4 Ti4 H8 O12 F16\n1.0\n5.868717 0.000000 0.000000\n0.000000 10.512185 0.000000\n0.000000 3.068527 10.396308\nK Na Ti H O F\n4 4 4 8 12 16\ndirect\n0.960655 0.605077 0.333416 K\n0.039345 0.394923 0.666584 K\n0.460655 0.894923 0.666584 K\n0.539345 0.105077 0.333416 K\n0.486724 0.786442 0.066666 Na\n0.513276 0.213558 0.933334 Na\n0.986724 0.713558 0.933334 Na\n0.013276 0.286442 0.066666 Na\n0.945256 0.960681 0.161381 Ti\n0.054744 0.039319 0.838619 Ti\n0.445256 0.539319 0.838619 Ti\n0.554744 0.460681 0.161381 Ti\n0.951871 0.785756 0.494813 H\n0.048129 0.214244 0.505187 H\n0.451871 0.714244 0.505187 H\n0.548129 0.285756 0.494813 H\n0.991748 0.694589 0.633623 H\n0.008252 0.305411 0.366377 H\n0.491748 0.805411 0.366377 H\n0.508252 0.194589 0.633623 H\n0.940745 0.959557 0.336132 O\n0.059255 0.040443 0.663868 O\n0.440745 0.540443 0.663868 O\n0.559255 0.459557 0.336132 O\n0.918084 0.696917 0.551670 O\n0.081916 0.303083 0.448330 O\n0.418084 0.803083 0.448330 O\n0.581916 0.196917 0.551670 O\n0.883986 0.953417 0.738352 O\n0.116014 0.046583 0.261648 O\n0.383986 0.546583 0.261648 O\n0.616014 0.453417 0.738352 O\n0.687447 0.838046 0.221431 F\n0.312553 0.161954 0.778569 F\n0.187447 0.661954 0.778569 F\n0.812553 0.338046 0.221431 F\n0.769931 0.605902 0.105748 F\n0.230069 0.394098 0.894252 F\n0.269931 0.894098 0.894252 F\n0.730069 0.105902 0.105748 F\n0.142896 0.816054 0.168999 F\n0.857104 0.183946 0.831001 F\n0.642896 0.683946 0.831001 F\n0.357104 0.316054 0.168999 F\n0.346344 0.577178 0.017928 F\n0.653656 0.422822 0.982072 F\n0.846344 0.922822 0.982072 F\n0.153656 0.077178 0.017928 F\n",
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],
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"density_atomic": 0.07483864869269163,
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"volume_molar": 8.04683257273737,
"formula_full": "K4 Na4 Ti4 H8 O12 F16",
"formula_reduced": "KNaTiH2O3F4",
"formula_anonymous": "ABCD2E3F4",
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"updated_at": "2021-11-28T01:35:42.188000Z",
"spacegroup": 14
},
{
"id": "mp-1228635",
"created_at": "2022-09-04T14:43:58.667797Z",
"structure_string": "Ba6 Ca1 Eu2 Cu6 Hg3 O21\n1.0\n-3.858106 3.858106 0.000000\n-7.716491 -3.858386 0.002893\n-0.003212 3.854894 12.830550\nBa Ca Eu Cu Hg O\n6 1 2 6 3 21\ndirect\n0.301571 0.599455 0.797404 Ba\n0.968707 0.265353 0.797235 Ba\n0.636591 0.931799 0.795017 Ba\n0.697960 0.401314 0.202765 Ba\n0.365096 0.067212 0.202596 Ba\n0.030075 0.734867 0.204983 Ba\n0.833333 0.833333 0.500000 Ca\n0.167862 0.164291 0.499986 Eu\n0.498805 0.502376 0.500014 Eu\n0.244733 0.877622 0.632912 Cu\n0.910736 0.546078 0.632451 Cu\n0.579145 0.209245 0.632466 Cu\n0.421933 0.789044 0.367088 Cu\n0.087522 0.457422 0.367534 Cu\n0.755931 0.120589 0.367549 Cu\n0.666484 0.666730 0.000302 Hg\n0.333333 0.333333 0.000000 Hg\n0.000183 0.999937 0.999698 Hg\n0.108745 0.945401 0.837109 O\n0.775678 0.612431 0.836215 O\n0.442246 0.278952 0.836556 O\n0.557922 0.721266 0.162891 O\n0.224420 0.387714 0.163444 O\n0.890989 0.054236 0.163785 O\n0.089800 0.705263 0.618803 O\n0.755098 0.372620 0.617475 O\n0.418664 0.040752 0.618821 O\n0.586135 0.705263 0.618803 O\n0.254808 0.372620 0.617475 O\n0.921762 0.040752 0.618821 O\n0.248002 0.625914 0.381179 O\n0.911569 0.294047 0.382525 O\n0.576867 0.961404 0.381197 O\n0.744904 0.625914 0.381179 O\n0.411859 0.294047 0.382525 O\n0.080532 0.961404 0.381197 O\n0.833333 0.333333 0.000000 O\n0.499615 0.001572 0.999198 O\n0.167052 0.665095 0.000802 O\n",
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"elements": [
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],
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"density_atomic": 0.06806066831370948,
"volume": 573.0181757875014,
"volume_molar": 8.848195160591686,
"formula_full": "Ba6 Ca1 Eu2 Cu6 Hg3 O21",
"formula_reduced": "Ba6CaEu2Cu6(HgO7)3",
"formula_anonymous": "AB2C3D6E6F21",
"energy": -238.38660455,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:08.804000Z",
"spacegroup": 12
}
]
}