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{
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"formula_full": "Co4 H56 C12 N4 Cl12 O8",
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{
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{
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"structure_string": "Zr2 P2 C2 N2 O6 F6\n1.0\n5.474281 0.000000 0.000000\n0.344081 6.495546 0.000000\n2.560141 0.007561 10.597731\nZr P C N O F\n2 2 2 2 6 6\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.411464 0.671745 0.193459 P\n0.588536 0.328255 0.806541 P\n0.323307 0.925792 0.245574 C\n0.676693 0.074208 0.754426 C\n0.261056 0.091659 0.284035 N\n0.738944 0.908341 0.715965 N\n0.667986 0.675445 0.099723 O\n0.332014 0.324555 0.900277 O\n0.432874 0.540440 0.307737 O\n0.567126 0.459560 0.692263 O\n0.210062 0.602468 0.129750 O\n0.789938 0.397532 0.870250 O\n0.810230 0.657927 0.435445 F\n0.189770 0.342073 0.564555 F\n0.700264 0.237023 0.449040 F\n0.299736 0.762977 0.550960 F\n0.105510 0.739775 0.891979 F\n0.894490 0.260225 0.108021 F\n",
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{
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"structure_string": "Mg2 H16 C4 S4 N4 O8\n1.0\n9.092453 0.000000 0.000000\n0.000000 7.592966 0.000000\n0.000000 3.411146 7.213280\nMg H C S N O\n2 16 4 4 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.057561 0.155433 0.246167 H\n0.557561 0.344567 0.753833 H\n0.462471 0.107496 0.208525 H\n0.962471 0.392504 0.791475 H\n0.942439 0.844567 0.753833 H\n0.879467 0.054876 0.674772 H\n0.805810 0.320028 0.875903 H\n0.620533 0.554876 0.674772 H\n0.694190 0.820028 0.875903 H\n0.537529 0.892504 0.791475 H\n0.305810 0.179972 0.124097 H\n0.379467 0.445124 0.325228 H\n0.037529 0.607496 0.208525 H\n0.194190 0.679972 0.124097 H\n0.120533 0.945124 0.325228 H\n0.442439 0.655433 0.246167 H\n0.290799 0.140773 0.730967 C\n0.709201 0.859227 0.269033 C\n0.790799 0.359227 0.269033 C\n0.209201 0.640773 0.730967 C\n0.439433 0.189169 0.603503 S\n0.560567 0.810831 0.396497 S\n0.939433 0.310831 0.396497 S\n0.060567 0.689169 0.603503 S\n0.183888 0.102805 0.823548 N\n0.316112 0.602805 0.823548 N\n0.816112 0.897195 0.176452 N\n0.683888 0.397195 0.176452 N\n0.386208 0.565883 0.208227 O\n0.409629 0.220397 0.115244 O\n0.886208 0.934117 0.791773 O\n0.909629 0.279603 0.884756 O\n0.090371 0.720397 0.115244 O\n0.590371 0.779603 0.884756 O\n0.613792 0.434117 0.791773 O\n0.113792 0.065883 0.208227 O\n",
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{
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"structure_string": "Ca4 Mg1 Zn1 As4 H8 O20\n1.0\n-0.048697 -0.019104 5.658502\n5.637515 -0.038479 -1.944824\n0.248409 13.051243 1.951285\nCa Mg Zn As H O\n4 1 1 4 8 20\ndirect\n0.232164 0.587650 0.118541 Ca\n0.730550 0.088019 0.619128 Ca\n0.269450 0.911981 0.380872 Ca\n0.767836 0.412350 0.881459 Ca\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.950459 0.284504 0.377271 As\n0.448731 0.783486 0.876999 As\n0.551269 0.216514 0.123001 As\n0.049541 0.715496 0.622729 As\n0.727292 0.812503 0.346874 H\n0.228516 0.312112 0.847191 H\n0.771484 0.687888 0.152809 H\n0.272708 0.187497 0.653126 H\n0.541016 0.574538 0.302230 H\n0.041610 0.072904 0.802140 H\n0.958390 0.927096 0.197860 H\n0.458984 0.425462 0.697770 H\n0.640800 0.223329 0.435723 O\n0.137507 0.718386 0.934339 O\n0.862493 0.281614 0.065661 O\n0.359200 0.776671 0.564277 O\n0.058375 0.536574 0.303903 O\n0.557627 0.035794 0.803912 O\n0.442373 0.964206 0.196088 O\n0.941625 0.463426 0.696097 O\n0.559517 0.679867 0.364489 O\n0.058350 0.181375 0.863713 O\n0.941650 0.818625 0.136287 O\n0.440483 0.320133 0.635511 O\n0.126880 0.281357 0.474366 O\n0.619536 0.777712 0.975956 O\n0.380464 0.222288 0.024044 O\n0.873120 0.718643 0.525634 O\n0.967775 0.035878 0.308631 O\n0.468478 0.535369 0.808391 O\n0.531522 0.464631 0.191609 O\n0.032225 0.964122 0.691369 O\n",
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{
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"structure_string": "Cd2 H24 C8 I4 N8 O8\n1.0\n-6.706362 0.000000 -4.329453\n6.706362 0.000000 -4.329453\n0.000000 -14.048134 4.329453\nCd H C I N O\n2 24 8 4 8 8\ndirect\n0.806708 0.306708 0.500000 Cd\n0.556708 0.556708 0.000000 Cd\n0.482490 0.996011 0.735211 H\n0.260800 0.747278 0.264789 H\n0.246011 0.232490 0.235211 H\n0.997278 0.010800 0.764789 H\n0.702268 0.062790 0.810871 H\n0.251919 0.891397 0.189129 H\n0.312790 0.452268 0.310871 H\n0.141397 0.001919 0.689129 H\n0.386265 0.628045 0.515249 H\n0.112796 0.871016 0.484751 H\n0.878045 0.136265 0.015249 H\n0.121016 0.862796 0.984751 H\n0.532514 0.800348 0.464645 H\n0.335703 0.067869 0.535355 H\n0.050348 0.282514 0.964645 H\n0.317869 0.085703 0.035355 H\n0.868172 0.211321 0.708081 H\n0.503239 0.160091 0.291919 H\n0.461321 0.618172 0.208081 H\n0.410091 0.253239 0.791919 H\n0.735182 0.665151 0.453172 H\n0.211979 0.282010 0.546828 H\n0.915151 0.485182 0.953172 H\n0.532010 0.961979 0.046828 H\n0.711539 0.146526 0.686091 C\n0.460435 0.025448 0.313909 C\n0.396526 0.461539 0.186091 C\n0.275448 0.210435 0.813909 C\n0.612561 0.592346 0.482123 C\n0.110223 0.130439 0.517877 C\n0.842346 0.362561 0.982123 C\n0.380439 0.860223 0.017877 C\n0.114608 0.583092 0.653731 I\n0.929361 0.460877 0.346269 I\n0.833092 0.864608 0.153731 I\n0.710877 0.679361 0.846269 I\n0.626156 0.071724 0.751030 N\n0.320694 0.875127 0.248970 N\n0.321724 0.376156 0.251030 N\n0.125127 0.070694 0.748970 N\n0.498077 0.676149 0.484832 N\n0.191317 0.013245 0.515168 N\n0.926149 0.248077 0.984832 N\n0.263245 0.941317 0.015168 N\n0.626181 0.146754 0.607189 O\n0.539565 0.018992 0.392811 O\n0.396754 0.376181 0.107189 O\n0.268992 0.289565 0.892811 O\n0.584110 0.442258 0.507170 O\n0.935088 0.076939 0.492830 O\n0.692258 0.334110 0.007170 O\n0.326939 0.685088 0.992830 O\n",
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"structure_string": "Na16 Al12 Si12 I3 Cl1 O48\n1.0\n9.081752 0.000000 0.000000\n0.000000 9.081790 0.000000\n0.000000 0.000000 18.163431\nNa Al Si I Cl O\n16 12 12 3 1 48\ndirect\n0.304097 0.695903 0.152052 Na\n0.304112 0.695888 0.652054 Na\n0.695903 0.304097 0.152052 Na\n0.695888 0.304112 0.652054 Na\n0.304112 0.304112 0.347946 Na\n0.304097 0.304097 0.847948 Na\n0.695888 0.695888 0.347946 Na\n0.695903 0.695903 0.847948 Na\n0.804063 0.804062 0.097971 Na\n0.809265 0.809258 0.595378 Na\n0.190735 0.809258 0.404622 Na\n0.195937 0.804062 0.902029 Na\n0.809265 0.190742 0.404622 Na\n0.804063 0.195938 0.902029 Na\n0.195937 0.195938 0.097971 Na\n0.190735 0.190742 0.595378 Na\n0.500000 0.000000 0.125017 Al\n0.500000 0.000000 0.625021 Al\n0.000050 0.749954 0.250027 Al\n0.999950 0.749954 0.749973 Al\n0.250003 0.500000 0.000000 Al\n0.250073 0.500000 0.500000 Al\n0.999950 0.250046 0.250027 Al\n0.000050 0.250046 0.749973 Al\n0.749997 0.500000 0.000000 Al\n0.749927 0.500000 0.500000 Al\n0.500000 0.000000 0.374979 Al\n0.500000 0.000000 0.874983 Al\n0.000000 0.500000 0.124995 Si\n0.000000 0.500000 0.624914 Si\n0.500000 0.749988 0.000000 Si\n0.500000 0.750149 0.500000 Si\n0.249931 0.999874 0.250075 Si\n0.249931 0.000126 0.749925 Si\n0.500000 0.250012 0.000000 Si\n0.500000 0.249851 0.500000 Si\n0.750069 0.000126 0.250075 Si\n0.750069 0.999874 0.749925 Si\n0.000000 0.500000 0.375086 Si\n0.000000 0.500000 0.875005 Si\n0.500000 0.500000 0.249976 I\n0.500000 0.500000 0.750024 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.348814 0.947482 0.179158 O\n0.348657 0.947435 0.679115 O\n0.052497 0.641668 0.174395 O\n0.052590 0.641793 0.674344 O\n0.358316 0.651207 0.026246 O\n0.358227 0.651317 0.526298 O\n0.651186 0.052518 0.179158 O\n0.651343 0.052565 0.679115 O\n0.947503 0.358332 0.174395 O\n0.947410 0.358207 0.674344 O\n0.641684 0.348793 0.026246 O\n0.641773 0.348683 0.526298 O\n0.348657 0.052565 0.320885 O\n0.348814 0.052518 0.820842 O\n0.052590 0.358207 0.325656 O\n0.052497 0.358332 0.825605 O\n0.358227 0.348683 0.473702 O\n0.358316 0.348793 0.973754 O\n0.651343 0.947435 0.320885 O\n0.651186 0.947482 0.820842 O\n0.947410 0.641793 0.325656 O\n0.947503 0.641668 0.825605 O\n0.641773 0.651317 0.473702 O\n0.641684 0.651207 0.973754 O\n0.848835 0.858300 0.223767 O\n0.848930 0.858477 0.723541 O\n0.552495 0.848814 0.070843 O\n0.552896 0.848953 0.570770 O\n0.858304 0.552501 0.075589 O\n0.858461 0.552890 0.575524 O\n0.151070 0.858477 0.276459 O\n0.151165 0.858300 0.776233 O\n0.447104 0.848953 0.429230 O\n0.447505 0.848814 0.929157 O\n0.141539 0.552890 0.424476 O\n0.141696 0.552501 0.924411 O\n0.848930 0.141523 0.276459 O\n0.848835 0.141700 0.776233 O\n0.552896 0.151047 0.429230 O\n0.552495 0.151186 0.929157 O\n0.858461 0.447110 0.424476 O\n0.858304 0.447499 0.924411 O\n0.151165 0.141700 0.223767 O\n0.151070 0.141523 0.723541 O\n0.447505 0.151186 0.070843 O\n0.447104 0.151047 0.570770 O\n0.141696 0.447499 0.075589 O\n0.141539 0.447110 0.575524 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
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"Al",
"Si",
"I",
"Cl",
"O"
],
"chemical_system": "Al-Cl-I-Na-O-Si",
"density": 2.452720354686352,
"density_atomic": 0.061411378384627104,
"volume": 1498.0937152035988,
"volume_molar": 9.80622959198633,
"formula_full": "Na16 Al12 Si12 I3 Cl1 O48",
"formula_reduced": "Na16Al12Si12I3ClO48",
"formula_anonymous": "AB3C12D12E16F48",
"energy": -655.10928042,
"energy_per_atom": -7.120753048043478,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.38228042,
"band_gap": 4.234999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.044118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.505000Z",
"spacegroup": 16
},
{
"id": "mp-720849",
"created_at": "2022-09-04T14:39:35.035040Z",
"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
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"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
}
]
}