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{
"id": "mp-1106094",
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"structure_string": "K4 C4 O12\n1.0\n5.786966 0.000000 0.000000\n0.000000 4.005711 0.000000\n0.000000 2.531296 15.118285\nK C O\n4 4 12\ndirect\n0.473133 0.695857 0.649807 K\n0.973133 0.304143 0.850193 K\n0.526867 0.304143 0.350193 K\n0.026867 0.695857 0.149807 K\n0.970587 0.135214 0.628621 C\n0.470587 0.864786 0.871379 C\n0.029413 0.864786 0.371379 C\n0.529413 0.135214 0.128621 C\n0.961893 0.912600 0.699953 O\n0.461893 0.087400 0.800047 O\n0.038107 0.087400 0.300047 O\n0.538107 0.912600 0.199953 O\n0.781559 0.259768 0.594050 O\n0.281559 0.740232 0.905950 O\n0.218441 0.740232 0.405950 O\n0.718441 0.259768 0.094050 O\n0.167490 0.226376 0.595094 O\n0.667490 0.773624 0.904906 O\n0.832510 0.773624 0.404906 O\n0.332510 0.226376 0.095094 O\n",
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{
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"created_at": "2022-09-04T14:41:11.095212Z",
"structure_string": "Al4 Te4 H24 C8 Cl12\n1.0\n6.647092 0.000000 0.000000\n0.000000 11.050950 0.000000\n0.000000 0.000000 14.009934\nAl Te H C Cl\n4 4 24 8 12\ndirect\n0.546596 0.250000 0.560517 Al\n0.453404 0.750000 0.439483 Al\n0.546596 0.750000 0.939483 Al\n0.453404 0.250000 0.060517 Al\n0.637799 0.250000 0.369414 Te\n0.362201 0.750000 0.630586 Te\n0.637799 0.750000 0.130586 Te\n0.362201 0.250000 0.869414 Te\n0.958842 0.385877 0.425250 H\n0.041158 0.885877 0.574750 H\n0.958842 0.614123 0.074750 H\n0.041158 0.114123 0.925250 H\n0.041158 0.614123 0.574750 H\n0.958842 0.114123 0.425250 H\n0.041158 0.385877 0.925250 H\n0.958842 0.885877 0.074750 H\n0.774066 0.478505 0.365275 H\n0.225934 0.978505 0.634725 H\n0.774066 0.521495 0.134725 H\n0.225934 0.021495 0.865275 H\n0.225934 0.521495 0.634725 H\n0.774066 0.021495 0.365275 H\n0.225934 0.478505 0.865275 H\n0.774066 0.978505 0.134725 H\n0.937937 0.381248 0.296764 H\n0.062063 0.881248 0.703236 H\n0.937937 0.618752 0.203236 H\n0.062063 0.118752 0.796764 H\n0.062063 0.618752 0.703236 H\n0.937937 0.118752 0.296764 H\n0.062063 0.381248 0.796764 H\n0.937937 0.881248 0.203236 H\n0.857251 0.392857 0.364323 C\n0.142749 0.892857 0.635677 C\n0.857251 0.607143 0.135677 C\n0.142749 0.107143 0.864323 C\n0.142749 0.607143 0.635677 C\n0.857251 0.107143 0.364323 C\n0.142749 0.392857 0.864323 C\n0.857251 0.892857 0.135677 C\n0.224318 0.250000 0.572504 Cl\n0.775682 0.750000 0.427496 Cl\n0.224318 0.750000 0.927496 Cl\n0.775682 0.250000 0.072504 Cl\n0.669367 0.086839 0.618700 Cl\n0.330633 0.586839 0.381300 Cl\n0.669367 0.913161 0.881300 Cl\n0.330633 0.413161 0.118700 Cl\n0.330633 0.913161 0.381300 Cl\n0.669367 0.413161 0.618700 Cl\n0.330633 0.086839 0.118700 Cl\n0.669367 0.586839 0.881300 Cl\n",
"nsites": 52,
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"volume": 1029.1232573960058,
"volume_molar": 11.918317529670112,
"formula_full": "Al4 Te4 H24 C8 Cl12",
"formula_reduced": "AlTeH6C2Cl3",
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"spacegroup": 57
},
{
"id": "mp-1106292",
"created_at": "2022-09-04T14:46:06.923872Z",
"structure_string": "C8 Se4 N8\n1.0\n3.933095 -4.195964 0.000000\n3.933095 4.195964 0.000000\n0.000000 0.000000 14.036702\nC Se N\n8 4 8\ndirect\n0.351449 0.022214 0.624290 C\n0.977786 0.648551 0.375710 C\n0.477786 0.148551 0.124290 C\n0.851449 0.522214 0.875710 C\n0.648551 0.977786 0.375710 C\n0.022214 0.351449 0.624290 C\n0.522214 0.851449 0.875710 C\n0.148551 0.477786 0.124290 C\n0.349003 0.349003 0.624482 Se\n0.650997 0.650997 0.375518 Se\n0.150997 0.150997 0.124482 Se\n0.849003 0.849003 0.875518 Se\n0.390526 0.825274 0.623728 N\n0.174726 0.609474 0.376272 N\n0.674726 0.109474 0.123728 N\n0.890526 0.325274 0.876272 N\n0.609474 0.174726 0.376272 N\n0.825274 0.390526 0.623728 N\n0.325274 0.890526 0.876272 N\n0.109474 0.674726 0.123728 N\n",
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"elements": [
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"chemical_system": "C-N-Se",
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"formula_full": "C8 Se4 N8",
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},
{
"id": "mp-1193739",
"created_at": "2022-09-04T14:40:35.598588Z",
"structure_string": "Na2 P2 H12 N2 O8 F2\n1.0\n0.013572 0.000000 5.020376\n6.063443 0.000000 -0.062500\n0.000000 9.121176 0.000000\nNa P H N O F\n2 2 12 2 8 2\ndirect\n0.887589 0.495023 0.042005 Na\n0.387589 0.995023 0.957995 Na\n0.005636 0.002717 0.221410 P\n0.505636 0.502717 0.778590 P\n0.495945 0.838531 0.584479 H\n0.995945 0.338531 0.415521 H\n0.660104 0.021081 0.475591 H\n0.160104 0.521081 0.524409 H\n0.316964 0.025438 0.488904 H\n0.816964 0.525439 0.511096 H\n0.511634 0.111611 0.631028 H\n0.011634 0.611611 0.368972 H\n0.923363 0.859528 0.798371 H\n0.423363 0.359528 0.201629 H\n0.931954 0.113092 0.790671 H\n0.431954 0.613092 0.209329 H\n0.495732 0.001108 0.544608 N\n0.995732 0.501108 0.455392 N\n0.125361 0.190338 0.131638 O\n0.625361 0.690338 0.868362 O\n0.106400 0.773586 0.182401 O\n0.606400 0.273586 0.817599 O\n0.990820 0.048280 0.386502 O\n0.490820 0.548280 0.613498 O\n0.047681 0.983128 0.779968 O\n0.547681 0.483128 0.220032 O\n0.691416 0.995750 0.172255 F\n0.191416 0.495750 0.827745 F\n",
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"formula_full": "Na2 P2 H12 N2 O8 F2",
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"spacegroup": 7
},
{
"id": "mp-1028313",
"created_at": "2022-09-04T14:42:56.858129Z",
"structure_string": "Li1 Mg14 V1\n1.0\n6.343742 0.000000 0.000000\n-3.171871 5.493841 0.000000\n-0.000000 0.000000 10.101425\nLi Mg V\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.168453 0.834226 0.125000 Mg\n0.169120 0.834559 0.625000 Mg\n0.665774 0.331547 0.125000 Mg\n0.665441 0.330880 0.625000 Mg\n0.665774 0.834226 0.125000 Mg\n0.665441 0.834559 0.625000 Mg\n0.329201 0.170799 0.372192 Mg\n0.329201 0.170799 0.877808 Mg\n0.329201 0.658403 0.372192 Mg\n0.329201 0.658403 0.877808 Mg\n0.841597 0.170799 0.372192 Mg\n0.841597 0.170799 0.877808 Mg\n0.833333 0.666667 0.375329 Mg\n0.833333 0.666667 0.874671 Mg\n0.166667 0.333333 0.125000 V\n",
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"formula_full": "Li1 Mg14 V1",
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{
"id": "mp-504531",
"created_at": "2022-09-04T14:40:04.129453Z",
"structure_string": "Cu2 H40 S4 N4 O28\n1.0\n12.341390 0.000000 0.000000\n0.000000 6.461604 0.000000\n0.000000 2.440628 8.867879\nCu H S N O\n2 40 4 4 28\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.328671 0.803220 0.062108 H\n0.828671 0.196780 0.437892 H\n0.671329 0.196780 0.937892 H\n0.171329 0.803220 0.562108 H\n0.293422 0.614881 0.221590 H\n0.793422 0.385119 0.278410 H\n0.706578 0.385119 0.778410 H\n0.206578 0.614881 0.721590 H\n0.326269 0.543106 0.064456 H\n0.826269 0.456894 0.435544 H\n0.673731 0.456894 0.935544 H\n0.173731 0.543106 0.564456 H\n0.424810 0.637103 0.161467 H\n0.924810 0.362897 0.338533 H\n0.575190 0.362897 0.838533 H\n0.075190 0.637103 0.661467 H\n0.095137 0.664311 0.229427 H\n0.595137 0.335689 0.270573 H\n0.904863 0.335689 0.770573 H\n0.404863 0.664311 0.729427 H\n0.130952 0.880494 0.267269 H\n0.630952 0.119506 0.232731 H\n0.869048 0.119506 0.732731 H\n0.369048 0.880494 0.767269 H\n0.093790 0.068573 0.734670 H\n0.593790 0.931427 0.765330 H\n0.906210 0.931427 0.265330 H\n0.406210 0.068573 0.234670 H\n0.183759 0.005856 0.863439 H\n0.683759 0.994144 0.636561 H\n0.816241 0.994144 0.136561 H\n0.316241 0.005856 0.363439 H\n0.939576 0.696950 0.887674 H\n0.439576 0.303050 0.612326 H\n0.060424 0.303050 0.112326 H\n0.560424 0.696950 0.387674 H\n0.858232 0.694074 0.022184 H\n0.358232 0.305926 0.477816 H\n0.141768 0.305926 0.977816 H\n0.641768 0.694074 0.522184 H\n0.138157 0.252559 0.416120 S\n0.638157 0.747441 0.083880 S\n0.861843 0.747441 0.583880 S\n0.361843 0.252559 0.916120 S\n0.343647 0.648959 0.128631 N\n0.843647 0.351041 0.371369 N\n0.656353 0.351041 0.871369 N\n0.156353 0.648959 0.628631 N\n0.231830 0.399328 0.420611 O\n0.731830 0.600672 0.079389 O\n0.768170 0.600672 0.579389 O\n0.268170 0.399328 0.920611 O\n0.074368 0.215606 0.556648 O\n0.574368 0.784394 0.943352 O\n0.925632 0.784394 0.443352 O\n0.425632 0.215606 0.056648 O\n0.067065 0.359814 0.285162 O\n0.567065 0.640186 0.214838 O\n0.932935 0.640186 0.714838 O\n0.432935 0.359814 0.785162 O\n0.181024 0.044968 0.395041 O\n0.681024 0.955032 0.104959 O\n0.818976 0.955032 0.604959 O\n0.318976 0.044968 0.895041 O\n0.124078 0.809429 0.185407 O\n0.624078 0.190571 0.314593 O\n0.875922 0.190571 0.814593 O\n0.375922 0.809429 0.685407 O\n0.107908 0.974506 0.838436 O\n0.607908 0.025494 0.661564 O\n0.892092 0.025494 0.161564 O\n0.392092 0.974506 0.338436 O\n0.935267 0.722648 0.989718 O\n0.435267 0.277352 0.510282 O\n0.064733 0.277352 0.010282 O\n0.564733 0.722648 0.489718 O\n",
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{
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"structure_string": "Ca2 P4 H2 O16\n1.0\n5.744105 -0.159561 -0.673446\n-2.860773 5.745310 -0.233804\n0.013480 0.219551 12.531399\nCa P H O\n2 4 2 16\ndirect\n0.459622 0.234347 0.405393 Ca\n0.540378 0.765653 0.594607 Ca\n0.029252 0.275913 0.598228 P\n0.970748 0.724087 0.401772 P\n0.237067 0.377942 0.133457 P\n0.762933 0.622058 0.866543 P\n0.568113 0.998020 0.249852 H\n0.431887 0.001980 0.750148 H\n0.343049 0.222626 0.083940 O\n0.656951 0.777374 0.916060 O\n0.097951 0.506622 0.666862 O\n0.902049 0.493378 0.333138 O\n0.013542 0.092852 0.679672 O\n0.986458 0.907148 0.320328 O\n0.357197 0.628832 0.096126 O\n0.642803 0.371168 0.903874 O\n0.940616 0.268132 0.091335 O\n0.059384 0.731868 0.908665 O\n0.256157 0.337065 0.530905 O\n0.743843 0.662935 0.469095 O\n0.759172 0.172627 0.526601 O\n0.240828 0.827373 0.473399 O\n0.303006 0.384776 0.255587 O\n0.696994 0.615224 0.744413 O\n",
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{
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