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{
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{
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{
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"structure_string": "Cs2 Cr2 I4\n1.0\n4.374746 -6.829936 0.000000\n4.374746 6.829936 0.000000\n0.000000 0.000000 6.514956\nCs Cr I\n2 2 4\ndirect\n0.340407 0.659593 0.750000 Cs\n0.659593 0.340407 0.250000 Cs\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.141250 0.329771 0.250000 I\n0.670229 0.858750 0.250000 I\n0.329771 0.141250 0.750000 I\n0.858750 0.670229 0.750000 I\n",
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{
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"structure_string": "Mn4 Cu3 Bi1 O12\n1.0\n-3.742395 -3.744388 3.729803\n-3.744455 3.745983 -3.730268\n3.743990 -3.745005 -3.728825\nMn Cu Bi O\n4 3 1 12\ndirect\n0.499998 0.499994 0.499996 Mn\n0.500001 0.999999 0.999999 Mn\n0.999996 0.500005 0.999996 Mn\n0.999997 0.000000 0.499998 Mn\n0.499995 0.500001 0.000001 Cu\n0.500023 0.999999 0.500025 Cu\n0.000002 0.499999 0.500000 Cu\n0.000000 0.000000 0.999999 Bi\n0.829505 0.690676 0.520413 O\n0.170493 0.309325 0.479585 O\n0.170404 0.690803 0.861170 O\n0.829594 0.309198 0.138828 O\n0.690250 0.520266 0.830051 O\n0.309748 0.479734 0.169947 O\n0.690362 0.860259 0.170087 O\n0.309636 0.139741 0.829910 O\n0.520613 0.829478 0.691142 O\n0.479385 0.170523 0.308855 O\n0.138335 0.829451 0.308876 O\n0.861662 0.170550 0.691121 O\n",
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{
"id": "mp-1191949",
"created_at": "2022-09-04T14:40:41.040844Z",
"structure_string": "Ir1 N9 O12\n1.0\n0.000000 4.732452 4.732452\n4.732452 0.000000 4.732452\n4.732452 4.732452 0.000000\nIr N O\n1 9 12\ndirect\n0.000000 0.000000 0.000000 Ir\n0.712290 0.712290 0.287710 N\n0.287710 0.712290 0.287710 N\n0.712290 0.287710 0.287710 N\n0.287710 0.287710 0.712290 N\n0.712290 0.287710 0.712290 N\n0.287710 0.712290 0.712290 N\n0.500000 0.500000 0.500000 N\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.000000 0.662966 0.337034 O\n0.000000 0.000000 0.337034 O\n0.662966 0.000000 0.337034 O\n0.000000 0.337034 0.662966 O\n0.662966 0.337034 0.000000 O\n0.000000 0.337034 0.000000 O\n0.337034 0.000000 0.000000 O\n0.337034 0.662966 0.000000 O\n0.337034 0.000000 0.662966 O\n0.662966 0.000000 0.000000 O\n0.000000 0.000000 0.662966 O\n0.000000 0.662966 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:40:41.041506Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.261105 0.000002 5.287168\n0.000050 6.882631 0.000000\n-8.847846 -0.000064 -0.225307\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.285672 0.996424 0.747103 Na\n0.285680 0.503582 0.747101 Na\n0.714327 0.496385 0.252846 Na\n0.714337 0.003608 0.252850 Na\n0.878323 0.250006 0.876493 Li\n0.121662 0.749996 0.123485 Li\n0.203303 0.249996 0.358167 Mn\n0.796884 0.750000 0.641936 Mn\n0.717383 0.249998 0.590975 P\n0.282675 0.749997 0.409039 P\n0.761902 0.750004 0.943168 C\n0.237996 0.249998 0.056822 C\n0.267787 0.250011 0.913084 O\n0.732168 0.749994 0.086908 O\n0.992725 0.750001 0.898559 O\n0.007131 0.249998 0.101402 O\n0.570346 0.750011 0.842858 O\n0.429521 0.249995 0.157154 O\n0.172394 0.749998 0.566693 O\n0.827584 0.250001 0.433307 O\n0.421909 0.249995 0.568016 O\n0.578134 0.749997 0.432056 O\n0.807137 0.070282 0.688474 O\n0.807125 0.429725 0.688473 O\n0.192943 0.570258 0.311522 O\n0.192946 0.929732 0.311524 O\n",
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{
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{
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{
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{
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"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
}
]
}