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{
"id": "mp-1212624",
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"structure_string": "Ge14 N4 O30\n1.0\n3.701056 6.651169 0.000000\n-3.701056 6.651169 0.000000\n0.000000 3.674852 14.917698\nGe N O\n14 4 30\ndirect\n0.858149 0.055092 0.852050 Ge\n0.141851 0.944908 0.147950 Ge\n0.944908 0.141851 0.647950 Ge\n0.055092 0.858149 0.352050 Ge\n0.760631 0.872444 0.625218 Ge\n0.239369 0.127556 0.374782 Ge\n0.127556 0.239369 0.874782 Ge\n0.872444 0.760631 0.125218 Ge\n0.285796 0.232275 0.663296 Ge\n0.714204 0.767725 0.336704 Ge\n0.767725 0.714204 0.836704 Ge\n0.232275 0.285796 0.163296 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.422813 0.664665 0.575758 N\n0.577187 0.335335 0.424242 N\n0.335335 0.577187 0.924242 N\n0.664665 0.422813 0.075758 N\n0.716640 0.732329 0.726274 O\n0.283360 0.267671 0.273726 O\n0.267671 0.283360 0.773726 O\n0.732329 0.716640 0.226274 O\n0.778245 0.221755 0.750000 O\n0.221755 0.778245 0.250000 O\n0.527813 0.875253 0.899422 O\n0.472187 0.124747 0.100578 O\n0.124747 0.472187 0.600578 O\n0.875253 0.527813 0.399422 O\n0.203186 0.050977 0.667407 O\n0.796814 0.949023 0.332593 O\n0.949023 0.796814 0.832593 O\n0.050977 0.203186 0.167407 O\n0.546695 0.132909 0.616252 O\n0.453305 0.867091 0.383748 O\n0.867091 0.453305 0.883748 O\n0.132909 0.546695 0.116252 O\n0.762250 0.778436 0.030866 O\n0.237750 0.221564 0.969134 O\n0.221564 0.237750 0.469134 O\n0.778436 0.762250 0.530866 O\n0.633228 0.150851 0.933198 O\n0.366772 0.849149 0.066802 O\n0.849149 0.366772 0.566802 O\n0.150851 0.633228 0.433198 O\n0.919097 0.970560 0.115366 O\n0.080903 0.029440 0.884634 O\n0.029440 0.080903 0.384634 O\n0.970560 0.919097 0.615366 O\n",
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{
"id": "mp-1207353",
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"structure_string": "Er2 Cu1 Sb3\n1.0\n11.000904 0.000000 0.000000\n0.000000 11.000904 0.000000\n0.000000 0.000000 39.794022\nEr Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242858 Er\n0.500000 0.500000 0.757142 Er\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.691208 Sb\n0.500000 0.500000 0.308792 Sb\n0.500000 0.500000 0.000000 Sb\n",
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},
{
"id": "mp-729296",
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"structure_string": "Ni10 Sb2 H34 C30 N2 O18\n1.0\n10.066069 0.000000 0.000000\n-0.446987 11.450476 0.000000\n-0.341017 -5.541493 10.237243\nNi Sb H C N O\n10 2 34 30 2 18\ndirect\n0.290147 0.613188 0.634434 Ni\n0.709853 0.386812 0.365566 Ni\n0.416932 0.686410 0.446964 Ni\n0.583068 0.313590 0.553036 Ni\n0.319220 0.366102 0.556605 Ni\n0.680780 0.633898 0.443395 Ni\n0.265109 0.477199 0.386040 Ni\n0.734891 0.522801 0.613960 Ni\n0.508243 0.505503 0.727276 Ni\n0.491757 0.494497 0.272724 Ni\n0.542390 0.679786 0.644240 Sb\n0.457610 0.320214 0.355760 Sb\n0.702391 0.884956 0.828228 H\n0.297609 0.115044 0.171772 H\n0.548554 0.877981 0.895525 H\n0.451446 0.122019 0.104475 H\n0.580209 0.088752 0.882229 H\n0.419791 0.911248 0.117771 H\n0.595255 0.998810 0.711055 H\n0.404745 0.001190 0.288945 H\n0.442086 0.992181 0.778952 H\n0.557914 0.007819 0.221048 H\n0.938670 0.998742 0.216878 H\n0.061330 0.001258 0.783122 H\n0.880238 0.887146 0.051275 H\n0.119762 0.112854 0.948725 H\n0.784451 0.900884 0.184748 H\n0.215549 0.099116 0.815252 H\n0.940861 0.587473 0.074556 H\n0.059139 0.412527 0.925444 H\n0.785912 0.665701 0.103131 H\n0.214088 0.334299 0.896869 H\n0.881817 0.651714 0.969303 H\n0.118183 0.348286 0.030697 H\n0.019721 0.735148 0.294038 H\n0.980279 0.264852 0.705962 H\n0.019451 0.911984 0.354760 H\n0.980549 0.088016 0.645240 H\n0.864670 0.814926 0.323509 H\n0.135330 0.185074 0.676491 H\n0.146972 0.716920 0.116370 H\n0.853028 0.283080 0.883630 H\n0.086408 0.781895 0.011756 H\n0.913592 0.218105 0.988244 H\n0.145199 0.893234 0.177553 H\n0.854801 0.106766 0.822447 H\n0.257827 0.761466 0.774837 C\n0.742173 0.238534 0.225163 C\n0.355992 0.843791 0.496069 C\n0.644008 0.156209 0.503931 C\n0.215710 0.219471 0.472159 C\n0.784290 0.780529 0.527841 C\n0.146831 0.351512 0.280115 C\n0.853169 0.648488 0.719885 C\n0.477709 0.599197 0.893775 C\n0.522291 0.400803 0.106225 C\n0.210951 0.488499 0.680529 C\n0.789049 0.511501 0.319471 C\n0.162636 0.609057 0.507670 C\n0.837364 0.390943 0.492330 C\n0.569130 0.671775 0.326669 C\n0.430870 0.328225 0.673331 C\n0.312589 0.569580 0.286481 C\n0.687411 0.430420 0.713519 C\n0.593939 0.878667 0.811278 C\n0.406061 0.121333 0.188722 C\n0.550442 0.995117 0.794139 C\n0.449558 0.004883 0.205861 C\n0.884569 0.904127 0.152010 C\n0.115431 0.095873 0.847990 C\n0.885849 0.664846 0.068566 C\n0.114151 0.335154 0.931434 C\n0.966181 0.815994 0.293234 C\n0.033819 0.184006 0.706766 C\n0.095067 0.796720 0.111619 C\n0.904933 0.203280 0.888381 C\n0.957849 0.795425 0.156447 N\n0.042151 0.204575 0.843553 N\n0.236633 0.857718 0.870137 O\n0.763367 0.142282 0.129863 O\n0.309385 0.943706 0.518817 O\n0.690615 0.056294 0.481183 O\n0.147695 0.122576 0.411691 O\n0.852305 0.877424 0.588309 O\n0.071942 0.264557 0.209319 O\n0.928058 0.735443 0.790681 O\n0.452532 0.658196 0.002902 O\n0.547468 0.341804 0.997098 O\n0.131965 0.493630 0.756509 O\n0.868035 0.506370 0.243491 O\n0.066179 0.665809 0.509470 O\n0.933821 0.334191 0.490530 O\n0.592327 0.737637 0.274196 O\n0.407673 0.262363 0.725804 O\n0.246961 0.585487 0.207823 O\n0.753039 0.414513 0.792177 O\n",
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"volume": 1179.9577471950704,
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"formula_full": "Ni10 Sb2 H34 C30 N2 O18",
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{
"id": "mp-675418",
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"structure_string": "B3 H18 N3\n1.0\n-4.305688 0.000000 0.000000\n1.465655 4.191070 0.000000\n-0.205755 -2.069230 -11.226384\nB H N\n3 18 3\ndirect\n0.413420 0.260409 0.644510 B\n0.744486 0.601723 0.321555 B\n0.036081 0.958862 0.983866 B\n0.232111 0.850311 0.926823 H\n0.669748 0.463797 0.952445 H\n0.596701 0.384341 0.733615 H\n0.547760 0.128563 0.566172 H\n0.914956 0.087672 0.712387 H\n0.144298 0.881317 0.747254 H\n0.982243 0.807888 0.611654 H\n0.897443 0.738869 0.416149 H\n0.163868 0.143517 0.075837 H\n0.917873 0.096141 0.922664 H\n0.913075 0.484195 0.252626 H\n0.244891 0.406865 0.383881 H\n0.466814 0.181320 0.404520 H\n0.317309 0.159147 0.269968 H\n0.327114 0.463720 0.608016 H\n0.534003 0.725601 0.038363 H\n0.797736 0.583552 0.092919 H\n0.650988 0.789329 0.277424 H\n0.093153 0.990691 0.681302 N\n0.422960 0.316705 0.346761 N\n0.741575 0.662865 0.019545 N\n",
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{
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"structure_string": "K4 Sn2 Cl12\n1.0\n7.228833 0.000000 0.000000\n0.000000 7.238176 0.000000\n0.000000 7.157520 10.297586\nK Sn Cl\n4 2 12\ndirect\n0.527428 0.738392 0.255019 K\n0.472572 0.261608 0.744981 K\n0.972572 0.738392 0.755019 K\n0.027428 0.261608 0.244981 K\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.269887 0.773959 0.018428 Cl\n0.790620 0.709293 0.022471 Cl\n0.230113 0.773959 0.518428 Cl\n0.769887 0.226041 0.481572 Cl\n0.709380 0.709293 0.522471 Cl\n0.290620 0.290707 0.477529 Cl\n0.998714 0.805072 0.238094 Cl\n0.209380 0.290707 0.977529 Cl\n0.001286 0.194928 0.761906 Cl\n0.730113 0.226041 0.981572 Cl\n0.498714 0.194928 0.261906 Cl\n0.501286 0.805072 0.738094 Cl\n",
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{
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{
"id": "mp-1180684",
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"structure_string": "Na4 H32 Se4 N4 O24\n1.0\n11.280349 0.000000 0.000000\n0.000000 14.168260 0.000000\n0.000000 0.000000 6.028211\nNa H Se N O\n4 32 4 4 24\ndirect\n0.315479 0.956716 0.096447 Na\n0.684521 0.043284 0.096447 Na\n0.815479 0.543284 0.903553 Na\n0.184521 0.456716 0.903553 Na\n0.361598 0.763220 0.789776 H\n0.638402 0.236780 0.789776 H\n0.861598 0.736780 0.210224 H\n0.138402 0.263220 0.210224 H\n0.030205 0.826534 0.706497 H\n0.969795 0.173466 0.706497 H\n0.530205 0.673466 0.293503 H\n0.469795 0.326534 0.293503 H\n0.011687 0.601454 0.675763 H\n0.988313 0.398546 0.675763 H\n0.511687 0.898546 0.324237 H\n0.488313 0.101454 0.324237 H\n0.420513 0.827254 0.398973 H\n0.579487 0.172746 0.398973 H\n0.920513 0.672746 0.601027 H\n0.079487 0.327254 0.601027 H\n0.307633 0.677637 0.166563 H\n0.692367 0.322363 0.166563 H\n0.807633 0.822363 0.833437 H\n0.192367 0.177637 0.833437 H\n0.024691 0.653939 0.105019 H\n0.975309 0.346061 0.105019 H\n0.524691 0.846061 0.894981 H\n0.475309 0.153939 0.894981 H\n0.057317 0.565838 0.238632 H\n0.942683 0.434162 0.238632 H\n0.557317 0.934162 0.761368 H\n0.442683 0.065838 0.761368 H\n0.251395 0.677320 0.099461 H\n0.748605 0.322680 0.099461 H\n0.751395 0.822680 0.900539 H\n0.248605 0.177320 0.900539 H\n0.498673 0.632821 0.686160 Se\n0.501327 0.367179 0.686160 Se\n0.998673 0.867179 0.313840 Se\n0.001327 0.132821 0.313840 Se\n0.361405 0.385213 0.743975 N\n0.638594 0.614787 0.743975 N\n0.861406 0.114787 0.256025 N\n0.138595 0.885213 0.256025 N\n0.444529 0.753420 0.832619 O\n0.555471 0.246580 0.832619 O\n0.944529 0.746580 0.167381 O\n0.055471 0.253420 0.167381 O\n0.473690 0.698877 0.401175 O\n0.526310 0.301123 0.401175 O\n0.973690 0.801123 0.598825 O\n0.026310 0.198877 0.598825 O\n0.246578 0.588460 0.593137 O\n0.753422 0.411540 0.593137 O\n0.746578 0.911540 0.406863 O\n0.253422 0.088460 0.406863 O\n0.442058 0.088241 0.914124 O\n0.557942 0.911759 0.914124 O\n0.942058 0.411759 0.085876 O\n0.057942 0.588241 0.085876 O\n0.312336 0.159732 0.352737 O\n0.687664 0.840268 0.352737 O\n0.812336 0.340268 0.647263 O\n0.187664 0.659732 0.647263 O\n0.429995 0.896067 0.376897 O\n0.570005 0.103933 0.376897 O\n0.929995 0.603933 0.623103 O\n0.070005 0.396067 0.623103 O\n",
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{
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"structure_string": "Ti2 Br6\n1.0\n6.917099 -3.241147 0.000000\n6.917099 3.241147 0.000000\n5.398393 0.000000 5.404502\nTi Br\n2 6\ndirect\n0.333414 0.333414 0.333414 Ti\n0.666586 0.666586 0.666586 Ti\n0.426518 0.724642 0.075037 Br\n0.275358 0.924963 0.573482 Br\n0.573482 0.275358 0.924963 Br\n0.075037 0.426518 0.724642 Br\n0.924963 0.573482 0.275358 Br\n0.724642 0.075037 0.426518 Br\n",
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"formula_full": "Ti2 Br6",
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},
{
"id": "mp-752845",
"created_at": "2022-09-04T14:47:26.369525Z",
"structure_string": "Rb2 W4 O12\n1.0\n0.000000 5.247814 5.247814\n5.247814 0.000000 5.247814\n5.247814 5.247814 0.000000\nRb W O\n2 4 12\ndirect\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.063675 0.436325 0.436325 O\n0.813675 0.813675 0.186325 O\n0.813675 0.186325 0.186325 O\n0.063675 0.436325 0.063675 O\n0.063675 0.063675 0.436325 O\n0.436325 0.063675 0.436325 O\n0.186325 0.186325 0.813675 O\n0.186325 0.813675 0.186325 O\n0.813675 0.186325 0.813675 O\n0.436325 0.063675 0.063675 O\n0.436325 0.436325 0.063675 O\n0.186325 0.813675 0.813675 O\n",
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"density_atomic": 0.06227406391093934,
"volume": 289.044890754882,
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"formula_full": "Rb2 W4 O12",
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"updated_at": "2021-11-28T01:38:09.501000Z",
"spacegroup": 227
},
{
"id": "mp-1212903",
"created_at": "2022-09-04T14:47:26.369734Z",
"structure_string": "Er4 Zn4 Rh4\n1.0\n4.055608 0.000000 0.000000\n0.000000 6.903126 0.000000\n0.000000 0.000000 8.051784\nEr Zn Rh\n4 4 4\ndirect\n0.250000 0.530787 0.183401 Er\n0.750000 0.469213 0.816599 Er\n0.750000 0.969213 0.683401 Er\n0.250000 0.030787 0.316599 Er\n0.250000 0.641817 0.564197 Zn\n0.750000 0.358183 0.435803 Zn\n0.750000 0.858183 0.064197 Zn\n0.250000 0.141817 0.935803 Zn\n0.250000 0.760358 0.876701 Rh\n0.750000 0.239642 0.123299 Rh\n0.750000 0.739642 0.376701 Rh\n0.250000 0.260358 0.623299 Rh\n",
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"elements": [
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"Rh"
],
"chemical_system": "Er-Rh-Zn",
"density": 9.88787252915922,
"density_atomic": 0.05323378652495971,
"volume": 225.42074842588104,
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"formula_full": "Er4 Zn4 Rh4",
"formula_reduced": "ErZnRh",
"formula_anonymous": "ABC",
"energy": -61.78389100999999,
"energy_per_atom": -5.148657584166666,
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"updated_at": "2021-11-28T01:38:10.581000Z",
"spacegroup": 62
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{
"id": "mp-17540",
"created_at": "2022-09-04T14:47:26.374194Z",
"structure_string": "Sr4 Co2 Se6 O18\n1.0\n7.189783 -0.003546 -1.989904\n-1.268934 7.452042 -1.770948\n-0.001431 -0.010068 8.872116\nSr Co Se O\n4 2 6 18\ndirect\n0.627833 0.484320 0.807034 Sr\n0.372167 0.515680 0.192966 Sr\n0.753260 0.909490 0.610770 Sr\n0.246741 0.090510 0.389230 Sr\n0.096362 0.338631 0.754535 Co\n0.903637 0.661369 0.245465 Co\n0.234343 0.633926 0.584905 Se\n0.904028 0.210003 0.040625 Se\n0.362526 0.083639 0.793423 Se\n0.637473 0.916361 0.206577 Se\n0.095971 0.789997 0.959374 Se\n0.765658 0.366074 0.415095 Se\n0.174414 0.630591 0.382021 O\n0.825586 0.369409 0.617980 O\n0.225882 0.407275 0.588344 O\n0.774118 0.592725 0.411656 O\n0.474797 0.699549 0.646111 O\n0.525203 0.300451 0.353889 O\n0.061513 0.818236 0.147768 O\n0.938487 0.181764 0.852232 O\n0.165652 0.580528 0.931533 O\n0.834349 0.419472 0.068467 O\n0.872141 0.752163 0.830105 O\n0.127860 0.247837 0.169895 O\n0.487998 0.875697 0.318114 O\n0.512001 0.124303 0.681885 O\n0.853848 0.949020 0.353058 O\n0.363877 0.302633 0.900517 O\n0.636124 0.697367 0.099483 O\n0.146151 0.050980 0.646943 O\n",
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],
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"density": 4.298984998793555,
"density_atomic": 0.06313922187984579,
"volume": 475.14047697784633,
"volume_molar": 9.5378761104471,
"formula_full": "Sr4 Co2 Se6 O18",
"formula_reduced": "Sr2Co(SeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -190.81626345,
"energy_per_atom": -6.360542115,
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{
"id": "mp-977100",
"created_at": "2022-09-04T14:47:26.376375Z",
"structure_string": "Ni1 Mo1 O3\n1.0\n3.927638 0.000000 0.000000\n0.000000 3.927638 0.000000\n0.000000 0.000000 3.927638\nNi Mo O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"density": 5.5534377944659425,
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"formula_full": "Ni1 Mo1 O3",
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]
}