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"nsites": 296,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-Fe-H-N",
"density": 1.578433128345505,
"density_atomic": 0.10046690010527495,
"volume": 2946.243983738269,
"volume_molar": 5.994154048437503,
"formula_full": "Fe8 H144 C24 N72 F48",
"formula_reduced": "FeH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1749.66057325,
"energy_per_atom": -5.911015450168919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1683.44457325,
"band_gap": 3.0483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.396000Z",
"spacegroup": 205
},
{
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"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Cd-H-I-P-Si",
"density": 1.6239838971577456,
"density_atomic": 0.06818427953308358,
"volume": 5045.151204290255,
"volume_molar": 8.832154275499835,
"formula_full": "Cd8 Si24 P8 H216 C72 I16",
"formula_reduced": "CdSi3PH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1695.48390826,
"energy_per_atom": -4.928732291453488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1689.41990826,
"band_gap": 3.275,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0204598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.043000Z",
"spacegroup": 19
},
{
"id": "mp-1198563",
"created_at": "2022-09-04T14:45:43.188765Z",
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"elements": [
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"density": 1.6385736710086602,
"density_atomic": 0.09117675804632684,
"volume": 3202.5705482052235,
"volume_molar": 6.604907751754185,
"formula_full": "V24 H144 C48 O76",
"formula_reduced": "V6H36C12O19",
"formula_anonymous": "A6B12C19D36",
"energy": -1783.57979016,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.9051,
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"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.978000Z",
"spacegroup": 33
},
{
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"created_at": "2022-09-04T14:47:39.371248Z",
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"nelements": 2,
"elements": [
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"chemical_system": "O-Si",
"density": 1.5630043592817262,
"density_atomic": 0.046997130348565126,
"volume": 4596.025297672131,
"volume_molar": 12.813847814399294,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 5.5444,
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"is_magnetic": false,
"total_magnetization": 0.0007576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
},
{
"id": "mp-1198461",
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"elements": [
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],
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"density_atomic": 0.08096487240324905,
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"volume_molar": 7.437967332309829,
"formula_full": "Be8 H192 C64 S32 Cl16 O32",
"formula_reduced": "BeH24C8S4(ClO2)2",
"formula_anonymous": "AB2C4D4E8F24",
"energy": -1758.84253376,
"energy_per_atom": -5.112914342325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1727.03453376,
"band_gap": 3.6696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.883000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:45:26.134025Z",
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0.419675 B\n0.260860 0.989176 0.922052 B\n0.739140 0.489176 0.577948 B\n0.739140 0.010824 0.077948 B\n0.260860 0.510824 0.422052 B\n0.136290 0.948370 0.564305 B\n0.863710 0.448370 0.935695 B\n0.863710 0.051630 0.435695 B\n0.136290 0.551630 0.064305 B\n0.150858 0.067077 0.562291 B\n0.849142 0.567077 0.937709 B\n0.849142 0.932923 0.437709 B\n0.150858 0.432923 0.062291 B\n0.255765 0.053251 0.497075 B\n0.744235 0.553251 0.002925 B\n0.744235 0.946749 0.502925 B\n0.255765 0.446749 0.997075 B\n0.237746 0.936397 0.498763 B\n0.762254 0.436397 0.001237 B\n0.762254 0.063603 0.501237 B\n0.237746 0.563603 0.998763 B\n0.183038 0.007380 0.657443 B\n0.816962 0.507380 0.842557 B\n0.816962 0.992620 0.342557 B\n0.183038 0.492620 0.157443 B\n0.270508 0.083272 0.609790 B\n0.729492 0.583272 0.890210 B\n0.729492 0.916728 0.390210 B\n0.270508 0.416728 0.109790 B\n0.331864 0.986806 0.563921 B\n0.668136 0.486806 0.936079 B\n0.668136 0.013194 0.436079 B\n0.331864 0.513194 0.063921 B\n0.247846 0.912722 0.611498 B\n0.752154 0.412722 0.888502 B\n0.752154 0.087278 0.388502 B\n0.247846 0.587278 0.111498 B\n0.116278 0.154025 0.831967 P\n0.883722 0.654025 0.668033 P\n0.883722 0.845975 0.168033 P\n0.116278 0.345975 0.331967 P\n0.466714 0.068520 0.753118 P\n0.533286 0.568520 0.746882 P\n0.533286 0.931480 0.246882 P\n0.466714 0.431480 0.253118 P\n0.292117 0.765152 0.009624 H\n0.707883 0.265152 0.490376 H\n0.707883 0.234848 0.990376 H\n0.292117 0.734848 0.509624 H\n0.141242 0.271944 0.929161 H\n0.858758 0.771944 0.570839 H\n0.858758 0.728056 0.070839 H\n0.141242 0.228056 0.429161 H\n0.240906 0.205249 0.927712 H\n0.759094 0.705249 0.572288 H\n0.759094 0.794751 0.072288 H\n0.240906 0.294751 0.427712 H\n0.154864 0.095036 0.018473 H\n0.845136 0.595036 0.481527 H\n0.845136 0.904964 0.981527 H\n0.154864 0.404963 0.518473 H\n0.180704 0.195534 0.069484 H\n0.819296 0.695534 0.430516 H\n0.819296 0.804466 0.930516 H\n0.180704 0.304466 0.569484 H\n0.065148 0.172541 0.026772 H\n0.934852 0.672541 0.473228 H\n0.934852 0.827459 0.973228 H\n0.065148 0.327459 0.526772 H\n0.972920 0.228036 0.853891 H\n0.027080 0.728036 0.646109 H\n0.027080 0.771964 0.146109 H\n0.972920 0.271964 0.353891 H\n0.975503 0.124063 0.899845 H\n0.024497 0.624063 0.600155 H\n0.024497 0.875937 0.100155 H\n0.975503 0.375937 0.399845 H\n0.936093 0.056396 0.758326 H\n0.063907 0.556396 0.741674 H\n0.063907 0.943604 0.241674 H\n0.936093 0.443604 0.258326 H\n0.854605 0.140602 0.773625 H\n0.145395 0.640602 0.726375 H\n0.145395 0.859398 0.226375 H\n0.854605 0.359398 0.273625 H\n0.944687 0.156148 0.703625 H\n0.055313 0.656148 0.796375 H\n0.055313 0.843852 0.296375 H\n0.944687 0.343852 0.203625 H\n0.100428 0.215356 0.692029 H\n0.899572 0.715356 0.807971 H\n0.899572 0.784644 0.307971 H\n0.100428 0.284644 0.192029 H\n0.213486 0.229838 0.741207 H\n0.786514 0.729838 0.758793 H\n0.786514 0.770162 0.258793 H\n0.213486 0.270162 0.241207 H\n0.162749 0.358525 0.822164 H\n0.837251 0.858525 0.677836 H\n0.837251 0.641475 0.177836 H\n0.162749 0.141475 0.322164 H\n0.125124 0.368535 0.711740 H\n0.874876 0.868535 0.788260 H\n0.874876 0.631465 0.288260 H\n0.125124 0.131465 0.211740 H\n0.043432 0.340971 0.786444 H\n0.956568 0.840971 0.713556 H\n0.956568 0.659029 0.213556 H\n0.043432 0.159029 0.286444 H\n0.412921 0.891138 0.953280 H\n0.587079 0.391138 0.546720 H\n0.587079 0.108862 0.046720 H\n0.412921 0.608862 0.453280 H\n0.287311 0.749088 0.829446 H\n0.712689 0.249088 0.670554 H\n0.712689 0.250912 0.170554 H\n0.287311 0.750912 0.329446 H\n0.103809 0.777971 0.948646 H\n0.896191 0.277971 0.551354 H\n0.896191 0.222029 0.051354 H\n0.103809 0.722029 0.448646 H\n0.227262 0.921230 0.072979 H\n0.772738 0.421230 0.427021 H\n0.772738 0.078770 0.927021 H\n0.227262 0.578770 0.572979 H\n0.357787 0.908124 0.778093 H\n0.642213 0.408124 0.721907 H\n0.642213 0.091876 0.221907 H\n0.357787 0.591876 0.278093 H\n0.110085 0.845167 0.768507 H\n0.889915 0.345167 0.731493 H\n0.889915 0.154833 0.231493 H\n0.110085 0.654833 0.268507 H\n0.066611 0.965822 0.948655 H\n0.933389 0.465822 0.551345 H\n0.933389 0.034178 0.051345 H\n0.066611 0.534178 0.448655 H\n0.300191 0.050219 0.955360 H\n0.699809 0.550219 0.544640 H\n0.699809 0.949781 0.044640 H\n0.300191 0.449781 0.455360 H\n0.109336 0.010359 0.422828 H\n0.890664 0.510359 0.077172 H\n0.890664 0.989641 0.577172 H\n0.109336 0.489641 0.922828 H\n0.566509 0.034344 0.641381 H\n0.433491 0.534344 0.858619 H\n0.433491 0.965656 0.358619 H\n0.566509 0.465656 0.141381 H\n0.613064 0.118782 0.707528 H\n0.386936 0.618782 0.792472 H\n0.386936 0.881218 0.292472 H\n0.613064 0.381218 0.207528 H\n0.500921 0.223680 0.630816 H\n0.499079 0.723680 0.869184 H\n0.499079 0.776320 0.369184 H\n0.500921 0.276320 0.130816 H\n0.568573 0.168152 0.557843 H\n0.431427 0.668152 0.942157 H\n0.431427 0.831848 0.442157 H\n0.568573 0.331848 0.057843 H\n0.449961 0.138419 0.567497 H\n0.550039 0.638419 0.932503 H\n0.550039 0.861581 0.432503 H\n0.449961 0.361581 0.067497 H\n0.501620 0.006443 0.891130 H\n0.498380 0.506443 0.608870 H\n0.498380 0.993557 0.108870 H\n0.501620 0.493557 0.391130 H\n0.599881 0.062110 0.855971 H\n0.400119 0.562110 0.644029 H\n0.400119 0.937890 0.144029 H\n0.599881 0.437890 0.355971 H\n0.632958 0.938748 0.756991 H\n0.367042 0.438748 0.743009 H\n0.367042 0.061252 0.243009 H\n0.632958 0.561252 0.256991 H\n0.630505 0.905214 0.865600 H\n0.369495 0.405214 0.634400 H\n0.369495 0.094786 0.134400 H\n0.630505 0.594786 0.365600 H\n0.533424 0.883525 0.790321 H\n0.466576 0.383525 0.709679 H\n0.466576 0.116475 0.209679 H\n0.533424 0.616475 0.290321 H\n0.397698 0.156948 0.854718 H\n0.602302 0.656948 0.645282 H\n0.602302 0.843052 0.145282 H\n0.397698 0.343052 0.354718 H\n0.398163 0.207198 0.753559 H\n0.601837 0.707198 0.746441 H\n0.601837 0.792802 0.246441 H\n0.398163 0.292802 0.253559 H\n0.573140 0.244860 0.786865 H\n0.426860 0.744860 0.713135 H\n0.426860 0.755140 0.213135 H\n0.573140 0.255140 0.286865 H\n0.498055 0.289935 0.859791 H\n0.501945 0.789935 0.640209 H\n0.501945 0.710065 0.140209 H\n0.498055 0.210065 0.359791 H\n0.566933 0.199150 0.890433 H\n0.433067 0.699150 0.609567 H\n0.433067 0.800850 0.109567 H\n0.566933 0.300850 0.390433 H\n0.065207 0.908024 0.562622 H\n0.934793 0.408024 0.937378 H\n0.934793 0.091976 0.437378 H\n0.065207 0.591976 0.062622 H\n0.092801 0.122341 0.559993 H\n0.907199 0.622341 0.940007 H\n0.907199 0.877659 0.440007 H\n0.092801 0.377659 0.059993 H\n0.281208 0.098830 0.441590 H\n0.718792 0.598830 0.058410 H\n0.718792 0.901170 0.558410 H\n0.281208 0.401170 0.941590 H\n0.250858 0.885095 0.444011 H\n0.749142 0.385095 0.055989 H\n0.749142 0.114905 0.555989 H\n0.250858 0.614905 0.944011 H\n0.108762 0.013263 0.703222 H\n0.891238 0.513263 0.796778 H\n0.891238 0.986737 0.296778 H\n0.108762 0.486737 0.203222 H\n0.290229 0.157656 0.621192 H\n0.709771 0.657656 0.878808 H\n0.709771 0.842344 0.378808 H\n0.290229 0.342344 0.121192 H\n0.408770 0.976949 0.539888 H\n0.591230 0.476949 0.960112 H\n0.591230 0.023051 0.460112 H\n0.408770 0.523051 0.039888 H\n0.255465 0.838570 0.632005 H\n0.744535 0.338570 0.867995 H\n0.744535 0.161430 0.367995 H\n0.255465 0.661430 0.132005 H\n0.174429 0.015339 0.805674 Pt\n0.825571 0.515339 0.694326 Pt\n0.825571 0.984661 0.194326 Pt\n0.174429 0.484661 0.305674 Pt\n0.329007 0.995217 0.705489 Pt\n0.670993 0.495217 0.794511 Pt\n0.670993 0.004783 0.294511 Pt\n0.329007 0.504783 0.205489 Pt\n0.267234 0.816755 0.966841 C\n0.732766 0.316755 0.533159 C\n0.732766 0.183245 0.033159 C\n0.267234 0.683245 0.466841 C\n0.164662 0.204556 0.931868 C\n0.835338 0.704556 0.568132 C\n0.835338 0.795444 0.068132 C\n0.164662 0.295444 0.431868 C\n0.139445 0.164057 0.016157 C\n0.860555 0.664057 0.483843 C\n0.860555 0.835943 0.983843 C\n0.139445 0.335943 0.516157 C\n0.989427 0.160182 0.841615 C\n0.010573 0.660182 0.658385 C\n0.010573 0.839818 0.158385 C\n0.989427 0.339818 0.341615 C\n0.928191 0.126261 0.764569 C\n0.071809 0.626261 0.735431 C\n0.071809 0.873739 0.235431 C\n0.928191 0.373739 0.264569 C\n0.138981 0.236830 0.751862 C\n0.861019 0.736830 0.748138 C\n0.861019 0.763170 0.248138 C\n0.138981 0.263170 0.251862 C\n0.115837 0.330973 0.770188 C\n0.884163 0.830973 0.729812 C\n0.884163 0.669027 0.229812 C\n0.115837 0.169027 0.270188 C\n0.155941 0.005652 0.481012 C\n0.844059 0.505652 0.018988 C\n0.844059 0.994348 0.518988 C\n0.155941 0.494348 0.981012 C\n0.548704 0.095231 0.671897 C\n0.451296 0.595231 0.828103 C\n0.451296 0.904769 0.328103 C\n0.548704 0.404769 0.171897 C\n0.514365 0.160189 0.603350 C\n0.485635 0.660189 0.896650 C\n0.485635 0.839811 0.396650 C\n0.514365 0.339811 0.103350 C\n0.544231 0.015941 0.836092 C\n0.455769 0.515941 0.663908 C\n0.455769 0.984059 0.163908 C\n0.544231 0.484059 0.336092 C\n0.587434 0.930938 0.810242 C\n0.412566 0.430938 0.689758 C\n0.412566 0.069062 0.189758 C\n0.587434 0.569062 0.310242 C\n0.442655 0.172648 0.802807 C\n0.557345 0.672648 0.697193 C\n0.557345 0.827352 0.197193 C\n0.442655 0.327352 0.302807 C\n0.525242 0.228965 0.836248 C\n0.474758 0.728965 0.663752 C\n0.474758 0.771035 0.163752 C\n0.525242 0.271035 0.336248 C\n",
"nsites": 328,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Pt",
"C"
],
"chemical_system": "B-C-H-P-Pt",
"density": 1.615202436826546,
"density_atomic": 0.09477076963191397,
"volume": 3460.9827616040197,
"volume_molar": 6.354428462900284,
"formula_full": "B64 P8 H192 Pt8 C56",
"formula_reduced": "B8PH24PtC7",
"formula_anonymous": "ABC7D8E24",
"energy": -1733.3597844799997,
"energy_per_atom": -5.284633489268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1733.3597844799997,
"band_gap": 1.3137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.543000Z",
"spacegroup": 14
}
]
}