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{
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{
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"structure_string": "Li20 Si3 P3 S23 Cl1\n1.0\n8.783112 0.000000 0.000000\n0.000000 8.776288 0.000000\n0.000000 0.066439 12.751370\nLi Si P S Cl\n20 3 3 23 1\ndirect\n0.235685 0.766158 0.300566 Li\n0.770279 0.225410 0.291377 Li\n0.727360 0.734383 0.781961 Li\n0.270631 0.267507 0.788468 Li\n0.764315 0.766158 0.300566 Li\n0.229721 0.225410 0.291377 Li\n0.272640 0.734383 0.781961 Li\n0.729369 0.267507 0.788468 Li\n0.500000 0.001480 0.932496 Li\n0.500000 0.000760 0.452288 Li\n0.000000 0.504996 0.558354 Li\n0.000000 0.491894 0.039038 Li\n0.745381 0.747963 0.010084 Li\n0.248247 0.254053 0.020441 Li\n0.248823 0.730676 0.541960 Li\n0.750205 0.274015 0.541789 Li\n0.751177 0.730676 0.541960 Li\n0.249795 0.274015 0.541789 Li\n0.254619 0.747963 0.010084 Li\n0.751753 0.254053 0.020441 Li\n0.000000 0.499446 0.805315 Si\n0.000000 0.486193 0.317864 Si\n0.500000 0.001201 0.692696 Si\n0.500000 0.998481 0.186726 P\n0.000000 0.999670 0.499571 P\n0.500000 0.502003 0.006334 P\n0.805405 0.997531 0.408162 S\n0.194595 0.997531 0.408162 S\n0.500000 0.693853 0.910877 S\n0.500000 0.307238 0.915613 S\n0.307653 0.502543 0.096780 S\n0.692347 0.502543 0.096780 S\n0.000000 0.811064 0.594676 S\n0.000000 0.190935 0.590309 S\n0.696925 0.997547 0.097154 S\n0.303075 0.997547 0.097154 S\n0.500000 0.797806 0.598117 S\n0.500000 0.202304 0.595034 S\n0.204227 0.504681 0.403490 S\n0.795773 0.504681 0.403490 S\n0.000000 0.698563 0.904228 S\n0.000000 0.296873 0.902343 S\n0.302208 0.001042 0.789252 S\n0.697792 0.001042 0.789252 S\n0.500000 0.191367 0.276154 S\n0.500000 0.806353 0.278810 S\n0.803132 0.499784 0.705089 S\n0.196868 0.499784 0.705089 S\n0.000000 0.311400 0.207186 S\n0.000000 0.699529 0.217245 Cl\n",
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{
"id": "mp-1193182",
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"structure_string": "K6 Gd2 As4 S16\n1.0\n0.023488 0.000000 -9.008830\n9.312615 0.000000 4.177366\n-4.668051 -9.550651 2.415732\nK Gd As S\n6 2 4 16\ndirect\n0.254994 0.004994 0.009988 K\n0.745006 0.995006 0.990012 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.487971 0.737971 0.475941 K\n0.512029 0.262029 0.524059 K\n0.006940 0.756940 0.513880 Gd\n0.993060 0.243060 0.486120 Gd\n0.740817 0.343117 0.247910 As\n0.007093 0.904793 0.247910 As\n0.259183 0.656883 0.752090 As\n0.992907 0.095207 0.752090 As\n0.638066 0.265354 0.024572 S\n0.886506 0.759218 0.024572 S\n0.361934 0.734646 0.975428 S\n0.113494 0.240782 0.975428 S\n0.344120 0.867232 0.708517 S\n0.864397 0.841285 0.708517 S\n0.655880 0.132768 0.291483 S\n0.135603 0.158715 0.291483 S\n0.967815 0.527283 0.652644 S\n0.184829 0.125361 0.652644 S\n0.032185 0.472717 0.347356 S\n0.815171 0.874639 0.347356 S\n0.203051 0.857479 0.356365 S\n0.653314 0.498886 0.356365 S\n0.796949 0.142521 0.643635 S\n0.346686 0.501114 0.643635 S\n",
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"formula_full": "K6 Gd2 As4 S16",
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{
"id": "mp-1210450",
"created_at": "2022-09-04T14:44:22.667050Z",
"structure_string": "Rb8 Ta4 Cu4 S8\n1.0\n5.630293 0.000000 0.000000\n2.815147 6.093023 0.000000\n2.815147 0.000000 24.289756\nRb Ta Cu S\n8 4 4 8\ndirect\n0.509750 0.270074 0.609495 Rb\n0.880755 0.729926 0.609495 Rb\n0.220176 0.270074 0.390505 Rb\n0.240250 0.229926 0.890505 Rb\n0.389319 0.729926 0.390505 Rb\n0.869245 0.770074 0.890505 Rb\n0.529824 0.229926 0.109495 Rb\n0.360681 0.770074 0.109495 Rb\n0.875000 0.250000 0.250000 Ta\n0.875000 0.750000 0.250000 Ta\n0.875000 0.250000 0.750000 Ta\n0.375000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Cu\n0.375000 0.750000 0.250000 Cu\n0.375000 0.250000 0.750000 Cu\n0.875000 0.750000 0.750000 Cu\n0.999085 0.236466 0.156178 S\n0.844737 0.763534 0.156178 S\n0.764449 0.236466 0.843822 S\n0.750915 0.263534 0.343822 S\n0.391729 0.763534 0.843822 S\n0.905263 0.736466 0.343822 S\n0.985551 0.263534 0.656178 S\n0.358271 0.736466 0.656178 S\n",
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"spacegroup": 70
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{
"id": "mp-1876",
"created_at": "2022-09-04T14:44:21.779729Z",
"structure_string": "Sn1 S1\n1.0\n0.000000 2.925991 2.925991\n2.925991 0.000000 2.925991\n2.925991 2.925991 0.000000\nSn S\n1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "K1 La1 Pr1 Sb1 O6\n1.0\n0.000000 -4.291730 -4.291730\n4.291730 -0.000000 -4.291730\n4.291730 -4.291730 0.000000\nK La Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.731776 0.268224 0.268224 O\n0.268224 0.731776 0.731776 O\n0.731776 0.268224 0.731776 O\n0.268224 0.731776 0.268224 O\n0.731776 0.731776 0.268224 O\n0.268224 0.268224 0.731776 O\n",
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{
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"structure_string": "Rb4 Mn2 H4 O2 F10\n1.0\n-0.931526 6.283689 0.000011\n0.000014 0.000017 8.536650\n6.351692 -0.092136 0.000011\nRb Mn H O F\n4 2 4 2 10\ndirect\n0.501787 0.750001 0.920421 Rb\n0.498213 0.249998 0.079579 Rb\n0.920421 0.750001 0.501787 Rb\n0.079579 0.249998 0.498213 Rb\n0.000000 0.000006 0.000002 Mn\n0.000001 0.500000 0.000001 Mn\n0.369020 0.842238 0.369020 H\n0.630979 0.342238 0.630979 H\n0.369021 0.657762 0.369021 H\n0.630980 0.157761 0.630980 H\n0.441436 0.749998 0.441436 O\n0.558564 0.250001 0.558564 O\n0.010818 0.250005 0.010818 F\n0.989182 0.749995 0.989181 F\n0.805096 0.000000 0.194904 F\n0.194910 0.500000 0.805090 F\n0.194904 0.000000 0.805095 F\n0.805090 0.500000 0.194910 F\n0.232666 0.995973 0.232666 F\n0.767329 0.495974 0.767329 F\n0.232671 0.504025 0.232671 F\n0.767334 0.004026 0.767334 F\n",
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{
"id": "mp-29834",
"created_at": "2022-09-04T14:44:24.844381Z",
"structure_string": "Cs32 Si8 Se32\n1.0\n14.435251 0.000000 0.000000\n0.000000 14.435251 0.000000\n0.000000 0.000000 14.435251\nCs Si Se\n32 8 32\ndirect\n0.347924 0.347924 0.347924 Cs\n0.152076 0.847924 0.152076 Cs\n0.847924 0.152076 0.152076 Cs\n0.152076 0.152076 0.847924 Cs\n0.347924 0.652076 0.652076 Cs\n0.652076 0.652076 0.347924 Cs\n0.652076 0.347924 0.652076 Cs\n0.847924 0.847924 0.847924 Cs\n0.348739 0.134709 0.084547 Cs\n0.348739 0.865291 0.915453 Cs\n0.134709 0.084547 0.348739 Cs\n0.865291 0.084547 0.651261 Cs\n0.084547 0.348739 0.134709 Cs\n0.915453 0.651261 0.134709 Cs\n0.151261 0.415453 0.634709 Cs\n0.151261 0.584547 0.365291 Cs\n0.848739 0.415453 0.365291 Cs\n0.584547 0.365291 0.151261 Cs\n0.365291 0.848739 0.415453 Cs\n0.365291 0.151261 0.584547 Cs\n0.415453 0.634709 0.151261 Cs\n0.634709 0.151261 0.415453 Cs\n0.415453 0.365291 0.848739 Cs\n0.584547 0.634709 0.848739 Cs\n0.634709 0.848739 0.584547 Cs\n0.915453 0.348739 0.865291 Cs\n0.084547 0.651261 0.865291 Cs\n0.134709 0.915453 0.651261 Cs\n0.865291 0.915453 0.348739 Cs\n0.651261 0.865291 0.084547 Cs\n0.651261 0.134709 0.915453 Cs\n0.848739 0.584547 0.634709 Cs\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.500000 0.000000 0.250000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.100130 0.161604 0.589287 Se\n0.338396 0.600130 0.910713 Se\n0.399870 0.089287 0.338396 Se\n0.600130 0.089287 0.661604 Se\n0.089287 0.338396 0.399870 Se\n0.910713 0.661604 0.399870 Se\n0.161604 0.410713 0.899870 Se\n0.161604 0.589287 0.100130 Se\n0.838396 0.410713 0.100130 Se\n0.592518 0.592518 0.592518 Se\n0.100130 0.838396 0.410713 Se\n0.338396 0.399870 0.089287 Se\n0.410713 0.899870 0.161604 Se\n0.899870 0.161604 0.410713 Se\n0.410713 0.100130 0.838396 Se\n0.589287 0.899870 0.838396 Se\n0.899870 0.838396 0.589287 Se\n0.910713 0.338396 0.600130 Se\n0.089287 0.661604 0.600130 Se\n0.399870 0.910713 0.661604 Se\n0.600130 0.910713 0.338396 Se\n0.661604 0.600130 0.089287 Se\n0.661604 0.399870 0.910713 Se\n0.838396 0.589287 0.899870 Se\n0.907482 0.092518 0.907482 Se\n0.907482 0.907482 0.092518 Se\n0.092518 0.907482 0.907482 Se\n0.407482 0.407482 0.592518 Se\n0.592518 0.407482 0.407482 Se\n0.407482 0.592518 0.407482 Se\n0.092518 0.092518 0.092518 Se\n0.589287 0.100130 0.161604 Se\n",
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"formula_full": "Cs32 Si8 Se32",
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{
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},
{
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"structure_string": "Cd4 H32 C8 S8 Br8 N16\n1.0\n6.121600 0.000000 0.000000\n0.000000 13.172601 0.000000\n0.000000 0.000000 13.810666\nCd H C S Br N\n4 32 8 8 8 16\ndirect\n0.717676 0.155013 0.250000 Cd\n0.782324 0.655013 0.250000 Cd\n0.282324 0.844987 0.750000 Cd\n0.217676 0.344987 0.750000 Cd\n0.618291 0.123064 0.651630 H\n0.881709 0.623064 0.848370 H\n0.381709 0.876936 0.151630 H\n0.118291 0.376936 0.348370 H\n0.381709 0.876936 0.348370 H\n0.118291 0.376936 0.151630 H\n0.618291 0.123064 0.848370 H\n0.881709 0.623064 0.651630 H\n0.890938 0.104344 0.616918 H\n0.609062 0.604344 0.883082 H\n0.109062 0.895656 0.116918 H\n0.390938 0.395656 0.383082 H\n0.109062 0.895656 0.383082 H\n0.390938 0.395656 0.116918 H\n0.890938 0.104344 0.883082 H\n0.609062 0.604344 0.616918 H\n0.351031 0.142114 0.543568 H\n0.148969 0.642114 0.956432 H\n0.648969 0.857886 0.043568 H\n0.851031 0.357886 0.456432 H\n0.648969 0.857886 0.456432 H\n0.851031 0.357886 0.043568 H\n0.351031 0.142114 0.956432 H\n0.148969 0.642114 0.543568 H\n0.397923 0.138035 0.418481 H\n0.102077 0.638035 0.081519 H\n0.602077 0.861965 0.918481 H\n0.897923 0.361965 0.581519 H\n0.602077 0.861965 0.581519 H\n0.897923 0.361965 0.918481 H\n0.397923 0.138035 0.081519 H\n0.102077 0.638035 0.418481 H\n0.669454 0.119956 0.505555 C\n0.830546 0.619956 0.994445 C\n0.330546 0.880044 0.005555 C\n0.169454 0.380044 0.494445 C\n0.330546 0.880044 0.494445 C\n0.169454 0.380044 0.005555 C\n0.669454 0.119956 0.994445 C\n0.830546 0.619956 0.505555 C\n0.866184 0.104412 0.417641 S\n0.633816 0.604412 0.082359 S\n0.133816 0.895588 0.917641 S\n0.366184 0.395588 0.582359 S\n0.133816 0.895588 0.582359 S\n0.366184 0.395588 0.917641 S\n0.866184 0.104412 0.082359 S\n0.633816 0.604412 0.417641 S\n0.744825 0.361275 0.250000 Br\n0.755175 0.861275 0.250000 Br\n0.255175 0.638725 0.750000 Br\n0.244825 0.138725 0.750000 Br\n0.286282 0.122471 0.250000 Br\n0.213718 0.622471 0.250000 Br\n0.713718 0.877529 0.750000 Br\n0.786282 0.377529 0.750000 Br\n0.732307 0.116319 0.598117 N\n0.767693 0.616319 0.901883 N\n0.267693 0.883681 0.098117 N\n0.232307 0.383681 0.401883 N\n0.267693 0.883681 0.401883 N\n0.232307 0.383681 0.098117 N\n0.732307 0.116319 0.901883 N\n0.767693 0.616319 0.598117 N\n0.457864 0.135588 0.487429 N\n0.042136 0.635588 0.012571 N\n0.542136 0.864412 0.987429 N\n0.957864 0.364412 0.512571 N\n0.542136 0.864412 0.512571 N\n0.957864 0.364412 0.987429 N\n0.457864 0.135588 0.012571 N\n0.042136 0.635588 0.487429 N\n",
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"C",
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],
"chemical_system": "Br-C-Cd-H-N-S",
"density": 2.5316023337344737,
"density_atomic": 0.06824368731690401,
"volume": 1113.6561195334875,
"volume_molar": 8.824465671139537,
"formula_full": "Cd4 H32 C8 S8 Br8 N16",
"formula_reduced": "CdH8C2S2(BrN2)2",
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"energy": -405.95766029,
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"updated_at": "2021-11-28T01:36:40.953000Z",
"spacegroup": 62
},
{
"id": "mp-695960",
"created_at": "2022-09-04T14:44:19.556456Z",
"structure_string": "Na8 Zn8 H24 O24\n1.0\n10.940962 0.000000 0.000000\n0.000000 10.940962 0.000000\n0.000000 0.000000 5.420799\nNa Zn H O\n8 8 24 24\ndirect\n0.125996 0.091456 0.465068 Na\n0.625996 0.408544 0.465068 Na\n0.908544 0.125996 0.965068 Na\n0.591456 0.625996 0.965068 Na\n0.874004 0.908544 0.465068 Na\n0.374004 0.591456 0.465068 Na\n0.091456 0.874004 0.965068 Na\n0.408544 0.374004 0.965068 Na\n0.445776 0.196512 0.482753 Zn\n0.945776 0.303488 0.482753 Zn\n0.803488 0.445776 0.982753 Zn\n0.696512 0.945776 0.982753 Zn\n0.554224 0.803488 0.482753 Zn\n0.054224 0.696512 0.482753 Zn\n0.196512 0.554224 0.982753 Zn\n0.303488 0.054224 0.982753 Zn\n0.866599 0.511711 0.402860 H\n0.366599 0.988289 0.402860 H\n0.488289 0.866599 0.902860 H\n0.011711 0.366599 0.902860 H\n0.133401 0.488289 0.402860 H\n0.633401 0.011711 0.402860 H\n0.511711 0.133401 0.902860 H\n0.988289 0.633401 0.902860 H\n0.310522 0.365463 0.439386 H\n0.810522 0.134537 0.439386 H\n0.634537 0.310522 0.939386 H\n0.865463 0.810522 0.939386 H\n0.689478 0.634537 0.439386 H\n0.189478 0.865463 0.439386 H\n0.365463 0.689478 0.939386 H\n0.134537 0.189478 0.939386 H\n0.640609 0.176513 0.246529 H\n0.140609 0.323487 0.246529 H\n0.823487 0.640609 0.746529 H\n0.676513 0.140609 0.746529 H\n0.359391 0.823487 0.246529 H\n0.859391 0.676513 0.246529 H\n0.176513 0.359391 0.746529 H\n0.323487 0.859391 0.746529 H\n0.836727 0.430512 0.348802 O\n0.336727 0.069488 0.348802 O\n0.569488 0.836727 0.848802 O\n0.930512 0.336727 0.848802 O\n0.163273 0.569488 0.348802 O\n0.663273 0.930512 0.348802 O\n0.430512 0.163273 0.848802 O\n0.069488 0.663273 0.848802 O\n0.400174 0.369874 0.428245 O\n0.900174 0.130126 0.428245 O\n0.630126 0.400174 0.928245 O\n0.869874 0.900174 0.928245 O\n0.599826 0.630126 0.428245 O\n0.099826 0.869874 0.428245 O\n0.369874 0.599826 0.928245 O\n0.130126 0.099826 0.928245 O\n0.623520 0.186780 0.424356 O\n0.123520 0.313220 0.424356 O\n0.813220 0.623520 0.924356 O\n0.686780 0.123520 0.924356 O\n0.376480 0.813220 0.424356 O\n0.876480 0.686780 0.424356 O\n0.186780 0.376480 0.924356 O\n0.313220 0.876480 0.924356 O\n",
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"formula_full": "Na8 Zn8 H24 O24",
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{
"id": "mp-23999",
"created_at": "2022-09-04T14:45:25.045679Z",
"structure_string": "Mn4 H8 S4 O16\n1.0\n4.911467 -0.139246 0.000013\n-0.203840 6.019697 -0.000031\n0.000032 -0.000063 12.378465\nMn H S O\n4 8 4 16\ndirect\n0.371852 0.198240 0.275234 Mn\n0.628145 0.801759 0.724764 Mn\n0.128233 0.301717 0.775168 Mn\n0.871763 0.698278 0.224826 Mn\n0.595089 0.424419 0.895728 H\n0.904900 0.075578 0.395731 H\n0.404910 0.575581 0.104272 H\n0.095103 0.924425 0.604270 H\n0.466578 0.238621 0.973279 H\n0.033419 0.261380 0.473282 H\n0.533423 0.761380 0.026722 H\n0.966582 0.738622 0.526719 H\n0.060012 0.795309 0.895252 S\n0.439969 0.704672 0.395252 S\n0.939988 0.204692 0.104748 S\n0.560031 0.295328 0.604749 S\n0.443075 0.483727 0.676538 O\n0.056909 0.016237 0.176532 O\n0.556927 0.516274 0.323463 O\n0.943091 0.983762 0.823468 O\n0.917089 0.585218 0.837468 O\n0.582934 0.914769 0.337468 O\n0.082912 0.414781 0.162532 O\n0.417066 0.085231 0.662532 O\n0.362994 0.795858 0.869580 O\n0.136999 0.704144 0.369579 O\n0.637005 0.204142 0.130420 O\n0.863002 0.295855 0.630421 O\n0.936380 0.818428 0.594136 O\n0.563630 0.681584 0.094141 O\n0.063622 0.181573 0.405865 O\n0.436369 0.318417 0.905859 O\n",
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}
]
}