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{
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"structure_string": "Ba2 Sr2 In2 W2 O12\n1.0\n5.872549 -0.003305 0.000648\n-0.003338 5.868184 0.006348\n0.000886 0.008781 8.381548\nBa Sr In W O\n2 2 2 2 12\ndirect\n0.501225 0.505110 0.249865 Ba\n0.498775 0.494890 0.750135 Ba\n0.003079 0.006997 0.250112 Sr\n0.996921 0.993003 0.749888 Sr\n0.000000 0.500000 -0.000000 In\n0.500000 -0.000000 0.500000 In\n0.500000 -0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.242025 0.218562 0.984142 O\n0.246686 0.730123 0.516643 O\n0.757975 0.781438 0.015858 O\n0.753314 0.269877 0.483357 O\n0.268780 0.750338 0.980240 O\n0.220334 0.239068 0.519166 O\n0.731220 0.249662 0.019760 O\n0.779666 0.760932 0.480834 O\n0.458512 0.001576 0.242861 O\n0.029190 0.497123 0.256925 O\n0.541488 0.998424 0.757139 O\n0.970810 0.502877 0.743075 O\n",
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{
"id": "mp-1224162",
"created_at": "2022-09-04T14:41:25.093824Z",
"structure_string": "K8 Rb2 Hg15 Ge10 S40\n1.0\n6.549090 0.000000 0.000000\n-0.675340 9.900790 0.000000\n-2.363260 -1.935382 32.443256\nK Rb Hg Ge S\n8 2 15 10 40\ndirect\n0.066074 0.772459 0.127157 K\n0.266097 0.772445 0.327155 K\n0.466106 0.772464 0.527162 K\n0.666084 0.772468 0.727164 K\n0.866083 0.772470 0.927164 K\n0.376389 0.227462 0.012213 K\n0.976388 0.227460 0.612215 K\n0.176393 0.227450 0.812211 K\n0.576620 0.227137 0.212167 Rb\n0.776634 0.227135 0.412174 Rb\n0.487176 0.500079 0.128124 Hg\n0.687198 0.500092 0.328139 Hg\n0.887308 0.500012 0.528195 Hg\n0.087289 0.500006 0.728180 Hg\n0.287288 0.500003 0.928179 Hg\n0.874365 0.500008 0.031407 Hg\n0.074535 0.500103 0.231421 Hg\n0.274565 0.500122 0.431423 Hg\n0.474394 0.500026 0.631408 Hg\n0.674389 0.500029 0.831408 Hg\n0.618517 0.999980 0.095346 Hg\n0.818540 0.999809 0.295384 Hg\n0.018486 0.999850 0.495411 Hg\n0.218461 0.000019 0.695374 Hg\n0.418462 0.000018 0.895374 Hg\n0.449493 0.726526 0.020774 Ge\n0.649516 0.726628 0.220804 Ge\n0.849518 0.726632 0.420809 Ge\n0.049497 0.726528 0.620778 Ge\n0.249495 0.726521 0.820776 Ge\n0.010290 0.273532 0.114180 Ge\n0.210409 0.273574 0.314225 Ge\n0.410462 0.273586 0.514297 Ge\n0.610340 0.273532 0.714253 Ge\n0.810350 0.273524 0.914253 Ge\n0.552617 0.739302 0.153073 S\n0.752618 0.739314 0.353069 S\n0.952598 0.739305 0.553057 S\n0.152598 0.739291 0.753058 S\n0.352597 0.739293 0.953060 S\n0.353788 0.260957 0.119612 S\n0.553785 0.261033 0.319877 S\n0.754857 0.260749 0.520357 S\n0.954858 0.260682 0.720093 S\n0.154856 0.260682 0.920093 S\n0.311679 0.542834 0.045362 S\n0.511352 0.543844 0.245480 S\n0.711321 0.543831 0.445473 S\n0.911648 0.542821 0.645355 S\n0.111648 0.542818 0.845356 S\n0.920104 0.457216 0.146718 S\n0.120097 0.457222 0.346715 S\n0.319993 0.457183 0.546729 S\n0.519997 0.457169 0.746732 S\n0.719997 0.457174 0.946732 S\n0.793818 0.742079 0.032605 S\n0.993789 0.742077 0.232600 S\n0.193786 0.742070 0.432597 S\n0.393815 0.742074 0.632602 S\n0.593812 0.742073 0.832603 S\n0.884623 0.257990 0.047746 S\n0.084721 0.258194 0.247948 S\n0.284918 0.258187 0.447968 S\n0.484827 0.257982 0.647766 S\n0.684828 0.257981 0.847765 S\n0.331361 0.919745 0.049331 S\n0.531324 0.918673 0.249502 S\n0.731337 0.918666 0.449498 S\n0.931376 0.919738 0.649327 S\n0.131375 0.919739 0.849329 S\n0.897849 0.079826 0.143377 S\n0.097903 0.079837 0.343378 S\n0.296939 0.080225 0.543584 S\n0.496891 0.080216 0.743583 S\n0.696891 0.080215 0.943583 S\n",
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"density": 4.342708285366567,
"density_atomic": 0.035652174391883035,
"volume": 2103.658508331411,
"volume_molar": 16.89137019752452,
"formula_full": "K8 Rb2 Hg15 Ge10 S40",
"formula_reduced": "K8Rb2Hg15(GeS4)10",
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"updated_at": "2021-11-28T01:35:19.235000Z",
"spacegroup": 1
},
{
"id": "mp-722315",
"created_at": "2022-09-04T14:41:28.361138Z",
"structure_string": "Zn4 H12 C4 N4 O12\n1.0\n5.239113 0.000000 0.000000\n0.000000 8.311279 0.000000\n0.000000 0.000000 9.444742\nZn H C N O\n4 12 4 4 12\ndirect\n0.254392 0.316859 0.381097 Zn\n0.754392 0.683141 0.618903 Zn\n0.754392 0.816859 0.118903 Zn\n0.254392 0.183141 0.881097 Zn\n0.124799 0.603386 0.150036 H\n0.624799 0.396614 0.849964 H\n0.624799 0.103386 0.349964 H\n0.124799 0.896614 0.650036 H\n0.993252 0.581773 0.992131 H\n0.493252 0.418227 0.007869 H\n0.493252 0.081773 0.507869 H\n0.993252 0.918227 0.492131 H\n0.189034 0.734925 0.025825 H\n0.689034 0.265075 0.974175 H\n0.689034 0.234925 0.474175 H\n0.189034 0.765075 0.525825 H\n0.985765 0.125185 0.150375 C\n0.485765 0.874815 0.849625 C\n0.485765 0.625185 0.349625 C\n0.985765 0.374815 0.650375 C\n0.043210 0.666263 0.066982 N\n0.543210 0.333737 0.933018 N\n0.543210 0.166263 0.433018 N\n0.043210 0.833737 0.566982 N\n0.990256 0.392784 0.512272 O\n0.490256 0.607216 0.487728 O\n0.490256 0.892784 0.987728 O\n0.990256 0.107216 0.012272 O\n0.069639 0.255480 0.206298 O\n0.569639 0.744520 0.793702 O\n0.569639 0.755480 0.293702 O\n0.069639 0.244520 0.706298 O\n0.383253 0.511585 0.274139 O\n0.883253 0.488415 0.725861 O\n0.883253 0.011585 0.225861 O\n0.383253 0.988415 0.774139 O\n",
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"elements": [
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"chemical_system": "C-H-N-O-Zn",
"density": 2.300652359419753,
"density_atomic": 0.08753601561699192,
"volume": 411.2592942031498,
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"formula_full": "Zn4 H12 C4 N4 O12",
"formula_reduced": "ZnH3CNO3",
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"energy": -220.40464917,
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"spacegroup": 33
},
{
"id": "mp-556619",
"created_at": "2022-09-04T14:41:28.305215Z",
"structure_string": "Na2 La2 Mg2 W2 O12\n1.0\n5.603532 0.000000 0.000000\n0.000000 5.603532 0.000000\n0.000000 0.000000 8.019799\nNa La Mg W O\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.255204 Mg\n0.500000 0.000000 0.744796 Mg\n0.000000 0.500000 0.743055 W\n0.500000 0.000000 0.256945 W\n0.243454 0.256546 0.770423 O\n0.256546 0.243454 0.229577 O\n0.000000 0.500000 0.996460 O\n0.243454 0.743454 0.770423 O\n0.000000 0.500000 0.509926 O\n0.500000 0.000000 0.003540 O\n0.256546 0.756546 0.229577 O\n0.756546 0.256546 0.770423 O\n0.500000 0.000000 0.490074 O\n0.756546 0.743454 0.770423 O\n0.743454 0.756546 0.229577 O\n0.743454 0.243454 0.229577 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.07942236208063315,
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"formula_full": "Na2 La2 Mg2 W2 O12",
"formula_reduced": "NaLaMgWO6",
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"updated_at": "2021-11-28T01:35:19.399000Z",
"spacegroup": 129
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{
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"created_at": "2022-09-04T14:41:25.516525Z",
"structure_string": "Ba2 Tl1 Cu1 Hg1 O5\n1.0\n-1.955270 1.955270 12.027409\n1.955270 -1.955270 12.027409\n1.955270 1.955270 -12.027409\nBa Tl Cu Hg O\n2 1 1 1 5\ndirect\n0.419065 0.419065 0.000000 Ba\n0.584931 0.584931 0.000000 Ba\n0.200782 0.200782 0.000000 Tl\n0.006004 0.006004 0.000000 Cu\n0.795431 0.795431 0.000000 Hg\n0.998319 0.498319 0.500000 O\n0.108631 0.108631 0.000000 O\n0.710613 0.710613 0.000000 O\n0.498319 0.998319 0.500000 O\n0.878921 0.878921 0.000000 O\n",
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"formula_full": "Ba2 Tl1 Cu1 Hg1 O5",
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{
"id": "mp-1192195",
"created_at": "2022-09-04T14:41:28.238305Z",
"structure_string": "Cd1 Ge4 C8 S10 N2\n1.0\n-8.511774 0.000000 0.000000\n0.000000 8.511774 0.000000\n4.255887 -4.255887 -7.277730\nCd Ge C S N\n1 4 8 10 2\ndirect\n0.250000 0.750000 0.500000 Cd\n0.402453 0.482449 0.167519 Ge\n0.765066 0.685070 0.167519 Ge\n0.314930 0.597547 0.832481 Ge\n0.517551 0.234934 0.832481 Ge\n0.986821 0.071027 0.885244 C\n0.898422 0.814217 0.885244 C\n0.185783 0.013179 0.114756 C\n0.928973 0.101578 0.114756 C\n0.594480 0.146144 0.467751 C\n0.873270 0.321607 0.467751 C\n0.678393 0.405520 0.532249 C\n0.853856 0.126730 0.532249 C\n0.409809 0.199652 0.995295 S\n0.585485 0.795643 0.995295 S\n0.204357 0.590191 0.004705 S\n0.800348 0.414515 0.004705 S\n0.287613 0.427944 0.314477 S\n0.026864 0.886533 0.314477 S\n0.113467 0.712387 0.685523 S\n0.572056 0.973136 0.685523 S\n0.681540 0.681540 0.363080 S\n0.318460 0.318460 0.636920 S\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 25,
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{
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"structure_string": "K4 Zr4 Cu2 O12 F24\n1.0\n9.484720 0.000000 0.000000\n0.000000 7.193253 0.000000\n0.000000 5.397192 11.044942\nK Zr Cu O F\n4 4 2 12 24\ndirect\n0.687977 0.582052 0.918909 K\n0.187977 0.417948 0.581091 K\n0.312023 0.417948 0.081091 K\n0.812023 0.582052 0.418909 K\n0.988498 0.802596 0.664129 Zr\n0.488498 0.197404 0.835871 Zr\n0.011502 0.197404 0.335871 Zr\n0.511502 0.802596 0.164129 Zr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.603498 0.763712 0.547109 O\n0.103498 0.236288 0.952891 O\n0.396502 0.236288 0.452891 O\n0.896502 0.763712 0.047109 O\n0.873291 0.032699 0.881252 O\n0.373291 0.967301 0.618748 O\n0.126709 0.967301 0.118748 O\n0.626709 0.032699 0.381252 O\n0.656223 0.083426 0.594095 O\n0.156223 0.916574 0.905905 O\n0.343777 0.916574 0.405905 O\n0.843777 0.083426 0.094095 O\n0.526377 0.950903 0.797288 F\n0.026377 0.049097 0.702712 F\n0.473623 0.049097 0.202712 F\n0.973623 0.950903 0.297288 F\n0.953031 0.620893 0.841264 F\n0.453031 0.379107 0.658736 F\n0.046969 0.379107 0.158736 F\n0.546969 0.620893 0.341264 F\n0.942577 0.596036 0.599404 F\n0.442577 0.403964 0.900596 F\n0.057423 0.403964 0.400596 F\n0.557423 0.596036 0.099404 F\n0.878898 0.034752 0.500426 F\n0.378898 0.965248 0.999574 F\n0.121102 0.965248 0.499574 F\n0.621102 0.034752 0.000426 F\n0.680280 0.326498 0.794631 F\n0.180280 0.673502 0.705369 F\n0.319720 0.673502 0.205369 F\n0.819720 0.326498 0.294631 F\n0.758232 0.811309 0.694905 F\n0.258232 0.188691 0.805095 F\n0.241768 0.188691 0.305095 F\n0.741768 0.811309 0.194905 F\n",
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{
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"structure_string": "Tm1 H9 C5 N2 O8\n1.0\n3.640821 5.594047 0.000000\n-3.640821 5.594047 0.000000\n0.000000 2.004216 6.318927\nTm H C N O\n1 9 5 2 8\ndirect\n0.549137 0.450863 0.000000 Tm\n0.739243 0.811511 0.576557 H\n0.188489 0.260757 0.423443 H\n0.024132 0.719568 0.463974 H\n0.280432 0.975868 0.536026 H\n0.988659 0.997645 0.183649 H\n0.002355 0.011341 0.816351 H\n0.391642 0.983686 0.128207 H\n0.016314 0.608358 0.871793 H\n0.633645 0.366355 0.500000 H\n0.834698 0.993550 0.292541 C\n0.006450 0.165302 0.707459 C\n0.493196 0.977790 0.967603 C\n0.022210 0.506804 0.032397 C\n0.482426 0.517574 0.500000 C\n0.865114 0.828734 0.455721 N\n0.171266 0.134886 0.544279 N\n0.404276 0.602499 0.668188 O\n0.397501 0.595724 0.331812 O\n0.537319 0.807014 0.886455 O\n0.192986 0.462681 0.113545 O\n0.648838 0.137754 0.257558 O\n0.862246 0.351162 0.742442 O\n0.863026 0.442919 0.122774 O\n0.557081 0.136974 0.877226 O\n",
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