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{
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"results": [
{
"id": "mp-1199171",
"created_at": "2022-09-04T14:40:14.398677Z",
"structure_string": "Co1 H24 C4 S4 N8 Cl2 O8\n1.0\n8.595304 0.000000 0.000000\n3.811151 8.139161 0.000000\n2.103844 1.740007 8.729102\nCo H C S N Cl O\n1 24 4 4 8 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.601060 0.606802 0.385459 H\n0.398940 0.393198 0.614541 H\n0.733472 0.386279 0.407062 H\n0.266528 0.613721 0.592938 H\n0.823594 0.539908 0.297945 H\n0.176406 0.460092 0.702055 H\n0.825410 0.376230 0.977884 H\n0.174590 0.623770 0.022116 H\n0.668417 0.198744 0.133283 H\n0.331583 0.801256 0.866717 H\n0.813859 0.136733 0.250384 H\n0.186141 0.863267 0.749616 H\n0.647553 0.767529 0.588155 H\n0.352447 0.232471 0.411845 H\n0.768711 0.689164 0.746985 H\n0.231289 0.310836 0.253015 H\n0.867774 0.755116 0.555760 H\n0.132226 0.244884 0.444240 H\n0.849759 0.085717 0.710723 H\n0.150241 0.914283 0.289277 H\n0.676186 0.020316 0.958580 H\n0.323814 0.979684 0.041420 H\n0.821923 0.828143 0.961331 H\n0.178077 0.171857 0.038669 H\n0.708124 0.509266 0.331124 C\n0.291876 0.490734 0.668876 C\n0.748147 0.776199 0.636572 C\n0.251853 0.223801 0.363428 C\n0.638551 0.508230 0.163246 S\n0.361449 0.491770 0.836754 S\n0.667503 0.982783 0.669668 S\n0.332497 0.017217 0.330332 S\n0.804451 0.345854 0.095893 N\n0.195549 0.654146 0.904107 N\n0.791875 0.186104 0.138658 N\n0.208125 0.813896 0.861342 N\n0.824185 0.978626 0.754837 N\n0.175815 0.021374 0.245163 N\n0.801804 0.951515 0.917854 N\n0.198196 0.048485 0.082146 N\n0.010453 0.778161 0.217984 Cl\n0.989547 0.221839 0.782016 Cl\n0.482748 0.472546 0.208220 O\n0.517252 0.527454 0.791780 O\n0.639131 0.655490 0.048996 O\n0.360869 0.344510 0.951004 O\n0.508163 0.011256 0.775510 O\n0.491837 0.988744 0.224490 O\n0.669246 0.098958 0.524386 O\n0.330754 0.901042 0.475614 O\n",
"nsites": 51,
"nelements": 7,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-S",
"density": 1.550972041026512,
"density_atomic": 0.08351408495896742,
"volume": 610.6754330728473,
"volume_molar": 7.210928267918915,
"formula_full": "Co1 H24 C4 S4 N8 Cl2 O8",
"formula_reduced": "CoH24C4S4N8(ClO4)2",
"formula_anonymous": "AB2C4D4E8F8G24",
"energy": -280.54310391,
"energy_per_atom": -5.500845174705883,
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"band_gap": 1.4274,
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"is_magnetic": true,
"total_magnetization": 1.0106835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.607000Z",
"spacegroup": 2
},
{
"id": "mp-1229095",
"created_at": "2022-09-04T14:40:10.029268Z",
"structure_string": "Ba2 Ca1 Ce1 Gd2 Ti2 Cu2 O14\n1.0\n3.904593 0.000000 -0.000000\n0.000000 3.904593 0.000000\n0.000000 0.000000 20.752387\nBa Ca Ce Gd Ti Cu O\n2 1 1 2 2 2 14\ndirect\n0.750000 0.750000 0.755408 Ba\n0.250000 0.250000 0.241500 Ba\n0.750000 0.750000 0.565592 Ca\n0.250000 0.250000 0.059652 Ce\n0.250000 0.250000 0.439755 Gd\n0.750000 0.750000 0.936519 Gd\n0.250000 0.250000 0.647852 Ti\n0.750000 0.750000 0.352649 Ti\n0.250000 0.250000 0.853054 Cu\n0.750000 0.750000 0.144736 Cu\n0.250000 0.250000 0.737663 O\n0.750000 0.750000 0.262839 O\n0.750000 0.250000 0.639729 O\n0.250000 0.750000 0.639729 O\n0.250000 0.750000 0.361539 O\n0.750000 0.250000 0.361539 O\n0.250000 0.250000 0.541782 O\n0.750000 0.750000 0.453414 O\n0.750000 0.250000 0.002296 O\n0.250000 0.750000 0.002296 O\n0.750000 0.250000 0.863589 O\n0.250000 0.750000 0.863589 O\n0.250000 0.750000 0.136642 O\n0.750000 0.250000 0.136642 O\n",
"nsites": 24,
"nelements": 7,
"elements": [
"Ba",
"Ca",
"Ce",
"Gd",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Ce-Cu-Gd-O-Ti",
"density": 6.382961309804074,
"density_atomic": 0.07585629750400667,
"volume": 316.38770662030186,
"volume_molar": 7.9388804333376735,
"formula_full": "Ba2 Ca1 Ce1 Gd2 Ti2 Cu2 O14",
"formula_reduced": "Ba2CaCeGd2Ti2(CuO7)2",
"formula_anonymous": "ABC2D2E2F2G14",
"energy": -209.03268735999995,
"energy_per_atom": -8.709695306666665,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:46.228000Z",
"spacegroup": 99
},
{
"id": "mp-1233282",
"created_at": "2022-09-04T14:40:06.856584Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.565705 0.009201 -0.003082\n0.009840 -7.988400 -0.008776\n3.781004 3.995037 7.338216\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.391655 0.891074 0.782748 Mg\n0.008042 0.508495 0.016255 Zn\n0.454132 0.747268 0.128180 H\n0.675182 0.383482 0.130248 H\n0.292255 0.234860 0.803817 H\n0.510134 0.565555 0.800105 H\n0.656520 0.888817 0.311176 H\n0.656180 0.424392 0.312959 H\n0.301903 0.113846 0.614424 H\n0.308869 0.500083 0.612696 H\n0.674721 0.747817 0.127648 H\n0.454227 0.382458 0.130021 H\n0.507767 0.233863 0.798453 H\n0.290878 0.563595 0.798093 H\n0.948138 0.788965 0.898098 H\n0.950369 0.109463 0.898490 H\n0.059151 0.209562 0.115626 H\n0.056293 0.906740 0.115278 H\n0.923545 0.817527 0.635284 H\n0.712076 0.818054 0.635246 H\n0.292228 0.184354 0.369841 H\n0.077720 0.184284 0.369668 H\n0.567897 0.068379 0.135487 Pt\n0.926892 0.321069 0.643949 C\n0.717082 0.320637 0.643627 C\n0.300967 0.697807 0.394701 C\n0.093912 0.696747 0.394583 C\n0.586448 0.832044 0.171871 N\n0.586540 0.341970 0.173579 N\n0.373051 0.148035 0.749103 N\n0.375185 0.599731 0.747864 N\n0.079841 0.403049 0.802779 O\n0.722626 0.399226 0.802249 O\n0.300828 0.621930 0.241331 O\n0.940564 0.620167 0.241081 O\n0.933228 0.244544 0.495397 O\n0.562256 0.246761 0.494823 O\n0.452861 0.775471 0.550170 O\n0.097456 0.773597 0.549925 O\n0.001749 0.775752 0.009954 O\n0.008102 0.234931 0.010376 O\n0.857887 0.857886 0.715287 O\n0.145974 0.146073 0.291795 O\n",
"nsites": 43,
"nelements": 7,
"elements": [
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"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-Pt-Zn",
"density": 2.252111355245097,
"density_atomic": 0.09703331582521695,
"volume": 443.14676494673796,
"volume_molar": 6.206260920576489,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -252.05377987,
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"band_gap": 1.2155,
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"updated_at": "2021-11-28T01:34:54.207000Z",
"spacegroup": 44
},
{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-P-Pt-S",
"density": 1.983930225415507,
"density_atomic": 0.07654524434133768,
"volume": 1881.2403205333278,
"volume_molar": 7.867426398360569,
"formula_full": "P4 H72 Pt4 C24 S12 Cl4 F24",
"formula_reduced": "PH18PtC6S3ClF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -734.8966062100001,
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"band_gap": 3.2089,
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"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
"id": "mp-1212142",
"created_at": "2022-09-04T14:40:26.669815Z",
"structure_string": "K4 Cu8 H8 C8 Br4 N8 O4\n1.0\n-7.817089 0.000000 0.000000\n0.000000 0.000000 -9.341957\n0.000000 -10.675804 0.000000\nK Cu H C Br N O\n4 8 8 8 4 8 4\ndirect\n0.560974 0.420307 0.750000 K\n0.439026 0.579693 0.250000 K\n0.939026 0.920307 0.250000 K\n0.060974 0.079693 0.750000 K\n0.745663 0.775855 0.935388 Cu\n0.254337 0.224145 0.064612 Cu\n0.754337 0.275855 0.064612 Cu\n0.254337 0.224145 0.435388 Cu\n0.245663 0.724145 0.935388 Cu\n0.745663 0.775855 0.564612 Cu\n0.245663 0.724145 0.564612 Cu\n0.754337 0.275855 0.435388 Cu\n0.963434 0.417942 0.821503 H\n0.036566 0.582058 0.178497 H\n0.536566 0.917942 0.178497 H\n0.036566 0.582058 0.321503 H\n0.463434 0.082058 0.821503 H\n0.963434 0.417942 0.678497 H\n0.463434 0.082058 0.678497 H\n0.536566 0.917942 0.321503 H\n0.741713 0.593017 0.499690 C\n0.258287 0.406983 0.500310 C\n0.758287 0.093017 0.500310 C\n0.258287 0.406983 0.999690 C\n0.241713 0.906983 0.499690 C\n0.741713 0.593017 0.000310 C\n0.241713 0.906983 0.000310 C\n0.758287 0.093017 0.999690 C\n0.999759 0.733636 0.750000 Br\n0.000241 0.266364 0.250000 Br\n0.500241 0.233636 0.250000 Br\n0.499759 0.766364 0.750000 Br\n0.759018 0.972925 0.965545 N\n0.240982 0.027075 0.034455 N\n0.740982 0.472925 0.034455 N\n0.240982 0.027075 0.465545 N\n0.259018 0.527075 0.965545 N\n0.759018 0.972925 0.534455 N\n0.259018 0.527075 0.534455 N\n0.740982 0.472925 0.465545 N\n0.929905 0.359125 0.750000 O\n0.070095 0.640875 0.250000 O\n0.570095 0.859125 0.250000 O\n0.429905 0.140875 0.750000 O\n",
"nsites": 44,
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"elements": [
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"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cu-H-K-N-O",
"density": 2.6934631754474756,
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"volume": 779.6209704464517,
"volume_molar": 10.670425507900756,
"formula_full": "K4 Cu8 H8 C8 Br4 N8 O4",
"formula_reduced": "KCu2H2C2BrN2O",
"formula_anonymous": "ABCD2E2F2G2",
"energy": -256.52018654,
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"updated_at": "2021-11-28T01:34:56.123000Z",
"spacegroup": 62
},
{
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"structure_string": "K4 H4 Pt1 C6 S2 N2 O12\n1.0\n6.723595 0.000000 0.000000\n-2.289208 6.778276 0.000000\n-0.034858 -2.289326 10.984819\nK H Pt C S N O\n4 4 1 6 2 2 12\ndirect\n0.593695 0.755907 0.449142 K\n0.406305 0.244093 0.550858 K\n0.549918 0.097654 0.192345 K\n0.450082 0.902346 0.807655 K\n0.854021 0.456503 0.401073 H\n0.145979 0.543497 0.598927 H\n0.847121 0.282590 0.465937 H\n0.152879 0.717410 0.534063 H\n0.000000 0.000000 0.000000 Pt\n0.198389 0.355680 0.227798 C\n0.801611 0.644320 0.772202 C\n0.988338 0.866944 0.232641 C\n0.011662 0.133056 0.767359 C\n0.109263 0.834593 0.343632 C\n0.890737 0.165407 0.656368 C\n0.056593 0.328693 0.100017 S\n0.943407 0.671307 0.899983 S\n0.302414 0.379396 0.317890 N\n0.697586 0.620604 0.682110 N\n0.112501 0.924169 0.147436 O\n0.887499 0.075831 0.852564 O\n0.798628 0.845852 0.233771 O\n0.201372 0.154148 0.766229 O\n0.306917 0.908171 0.354428 O\n0.693083 0.091829 0.645572 O\n0.993402 0.742792 0.417785 O\n0.006598 0.257208 0.582215 O\n0.763309 0.321272 0.407617 O\n0.236691 0.678728 0.592383 O\n0.532725 0.269332 0.983730 O\n0.467275 0.730668 0.016270 O\n",
"nsites": 31,
"nelements": 7,
"elements": [
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"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3606851900108206,
"density_atomic": 0.06192243049682063,
"volume": 500.6263441418321,
"volume_molar": 9.725297782536499,
"formula_full": "K4 H4 Pt1 C6 S2 N2 O12",
"formula_reduced": "K4H4PtC6S2(NO6)2",
"formula_anonymous": "AB2C2D4E4F6G12",
"energy": -197.85617485,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -187.88417485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.541000Z",
"spacegroup": 2
},
{
"id": "mp-1200735",
"created_at": "2022-09-04T14:44:21.909577Z",
"structure_string": "K4 Hg2 H8 Pt2 C12 N12 O4\n1.0\n7.793591 0.000000 0.000000\n0.000000 9.717259 0.000000\n0.000000 4.285419 10.701110\nK Hg H Pt C N O\n4 2 8 2 12 12 4\ndirect\n0.787572 0.443730 0.642004 K\n0.287572 0.556270 0.857996 K\n0.212428 0.556270 0.357996 K\n0.712428 0.443730 0.142004 K\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.384175 0.303110 0.633838 H\n0.884175 0.696890 0.866162 H\n0.615825 0.696890 0.366162 H\n0.115825 0.303110 0.133838 H\n0.396129 0.469189 0.619749 H\n0.896129 0.530811 0.880251 H\n0.603871 0.530811 0.380251 H\n0.103871 0.469189 0.119749 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.019714 0.215208 0.895455 C\n0.519714 0.784792 0.604545 C\n0.980286 0.784792 0.104545 C\n0.480286 0.215208 0.395455 C\n0.038450 0.935072 0.856655 C\n0.538450 0.064928 0.643345 C\n0.961550 0.064928 0.143345 C\n0.461550 0.935072 0.356655 C\n0.530149 0.215876 0.976382 C\n0.030149 0.784124 0.523618 C\n0.469851 0.784124 0.023618 C\n0.969851 0.215876 0.476382 C\n0.026065 0.344313 0.841648 N\n0.526065 0.655687 0.658352 N\n0.973935 0.655687 0.158352 N\n0.473935 0.344313 0.341648 N\n0.057734 0.886034 0.778371 N\n0.557734 0.113966 0.721629 N\n0.942266 0.113966 0.221629 N\n0.442266 0.886034 0.278371 N\n0.548720 0.340758 0.960461 N\n0.048720 0.659242 0.539539 N\n0.451280 0.659242 0.039539 N\n0.951280 0.340758 0.460461 N\n0.334802 0.401321 0.589716 O\n0.834802 0.598679 0.910284 O\n0.665198 0.598679 0.410284 O\n0.165198 0.401321 0.089716 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
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"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Hg-K-N-O-Pt",
"density": 2.7292714391704997,
"density_atomic": 0.054292827414454986,
"volume": 810.420125371577,
"volume_molar": 11.091963794828372,
"formula_full": "K4 Hg2 H8 Pt2 C12 N12 O4",
"formula_reduced": "K2HgH4PtC6(N3O)2",
"formula_anonymous": "ABC2D2E4F6G6",
"energy": -291.4072424,
"energy_per_atom": -6.622891872727272,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.3272424,
"band_gap": 3.1651,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.961000Z",
"spacegroup": 14
},
{
"id": "mp-1223878",
"created_at": "2022-09-04T14:44:19.887964Z",
"structure_string": "K2 Al1 Fe1 B2 P4 H2 O18\n1.0\n5.098297 0.007154 0.851843\n0.412200 8.181446 0.487531\n-0.024664 0.042931 8.344316\nK Al Fe B P H O\n2 1 1 2 4 2 18\ndirect\n0.277392 0.172554 0.382453 K\n0.724537 0.826483 0.616830 K\n0.732785 0.303487 0.691946 Al\n0.268109 0.694236 0.310290 Fe\n0.878238 0.233324 0.052830 B\n0.124020 0.768993 0.943708 B\n0.779690 0.435502 0.316664 P\n0.215194 0.554733 0.689653 P\n0.202327 0.088637 0.800947 P\n0.800759 0.918619 0.196432 P\n0.551302 0.358060 0.984665 H\n0.452359 0.639708 0.007144 H\n0.131869 0.173663 0.966488 O\n0.872605 0.828343 0.034271 O\n0.752896 0.306013 0.461151 O\n0.251629 0.689480 0.549718 O\n0.504796 0.491124 0.276652 O\n0.488452 0.488439 0.723148 O\n0.970915 0.109506 0.704805 O\n0.031012 0.905961 0.293063 O\n0.457582 0.152610 0.706622 O\n0.551339 0.854748 0.297748 O\n0.940275 0.351918 0.163710 O\n0.061464 0.643609 0.841412 O\n0.264525 0.901968 0.839044 O\n0.728007 0.102042 0.151369 O\n0.715206 0.306435 0.932705 O\n0.295013 0.698586 0.058828 O\n0.039251 0.422617 0.658540 O\n0.936451 0.578603 0.347164 O\n",
"nsites": 30,
"nelements": 7,
"elements": [
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"Al",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "Al-B-Fe-H-K-O-P",
"density": 2.8456221471645082,
"density_atomic": 0.08617989992741415,
"volume": 348.1090141119657,
"volume_molar": 6.9878716093569455,
"formula_full": "K2 Al1 Fe1 B2 P4 H2 O18",
"formula_reduced": "K2AlFeB2P4(HO9)2",
"formula_anonymous": "ABC2D2E2F4G18",
"energy": -223.58563364000003,
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"updated_at": "2021-11-28T01:36:37.463000Z",
"spacegroup": 1
}
]
}