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{
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"structure_string": "Sr72 Al48 O144\n1.0\n15.999915 0.000000 0.000000\n0.000000 15.999915 0.000000\n0.000000 0.000000 15.999915\nO Al Sr\n144 48 72\ndirect\n0.263084 0.125221 0.002830 O\n0.002830 0.263084 0.125221 O\n0.125221 0.002830 0.263084 O\n0.374779 0.997170 0.763084 O\n0.502830 0.236916 0.874779 O\n0.874779 0.502830 0.236916 O\n0.497170 0.736916 0.625221 O\n0.997170 0.763084 0.374779 O\n0.625221 0.497170 0.736916 O\n0.763084 0.374779 0.997170 O\n0.736916 0.625221 0.497170 O\n0.236916 0.874779 0.502830 O\n0.736916 0.874779 0.997170 O\n0.997170 0.736916 0.874779 O\n0.874779 0.997170 0.736916 O\n0.625221 0.002830 0.236916 O\n0.497170 0.763084 0.125221 O\n0.125221 0.497170 0.763084 O\n0.502830 0.263084 0.374779 O\n0.002830 0.236916 0.625221 O\n0.374779 0.502830 0.263084 O\n0.236916 0.625221 0.002830 O\n0.263084 0.374779 0.502830 O\n0.763084 0.125221 0.497170 O\n0.492363 0.129366 0.244254 O\n0.244254 0.492363 0.129366 O\n0.129366 0.244254 0.492363 O\n0.370634 0.755746 0.992363 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"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Sr"
],
"chemical_system": "Al-O-Sr",
"density": 4.016682390597946,
"density_atomic": 0.06445415223259401,
"volume": 4095.934720346799,
"volume_molar": 9.343293723371085,
"formula_full": "Sr72 Al48 O144",
"formula_reduced": "Sr3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1896.49520365,
"energy_per_atom": -7.183693953219697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1797.56720365,
"band_gap": 4.2291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.119000Z",
"spacegroup": 205
},
{
"id": "mp-12147",
"created_at": "2022-09-04T14:48:19.213748Z",
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"elements": [
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"density": 2.943204633766907,
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"volume": 3658.598407601959,
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"formula_full": "Ca72 Al48 O144",
"formula_reduced": "Ca3Al2O6",
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"energy": -1933.805179,
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"updated_at": "2021-11-28T01:39:26.195000Z",
"spacegroup": 205
},
{
"id": "mp-1198667",
"created_at": "2022-09-04T14:47:55.988076Z",
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"nsites": 268,
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"elements": [
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],
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"density": 1.8935707692140764,
"density_atomic": 0.10487492348306011,
"volume": 2555.4249872066757,
"volume_molar": 5.742212303947687,
"formula_full": "K8 Sr4 B32 H112 O112",
"formula_reduced": "K2SrB8(HO)28",
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"energy": -1665.57779119,
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"updated_at": "2021-11-28T01:38:12.693000Z",
"spacegroup": 33
},
{
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"created_at": "2022-09-04T14:45:11.220864Z",
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0.185781 H\n0.897402 0.339169 0.185781 H\n0.660831 0.558233 0.185781 H\n0.437358 0.004922 0.752528 H\n0.995078 0.432436 0.752528 H\n0.567564 0.562642 0.752528 H\n0.503809 0.104187 0.827466 H\n0.895813 0.399623 0.827466 H\n0.600377 0.496191 0.827466 H\n0.333734 0.893607 0.159890 H\n0.106393 0.440127 0.159890 H\n0.559873 0.666266 0.159890 H\n0.357234 0.863625 0.017740 H\n0.136375 0.493609 0.017740 H\n0.506391 0.642766 0.017740 H\n0.231851 0.905699 0.752723 H\n0.094301 0.326152 0.752723 H\n0.673848 0.768149 0.752723 H\n0.196469 0.849912 0.892028 H\n0.150088 0.346557 0.892028 H\n0.653443 0.803531 0.892028 H\n0.175955 0.988891 0.031233 H\n0.011109 0.187063 0.031233 H\n0.812937 0.824045 0.031233 H\n0.233032 0.008847 0.170664 H\n0.991152 0.224185 0.170664 H\n0.775815 0.766968 0.170664 H\n0.508025 0.994191 0.059305 H\n0.005809 0.513834 0.059305 H\n0.486166 0.491975 0.059305 H\n0.565566 0.989867 0.182213 H\n0.010133 0.575698 0.182213 H\n0.424302 0.434434 0.182213 H\n0.664171 0.105254 0.765401 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O\n0.217670 0.583061 0.898650 O\n0.416939 0.634609 0.898650 O\n0.321712 0.106344 0.836522 O\n0.893656 0.215369 0.836522 O\n0.784631 0.678288 0.836522 O\n0.432298 0.119267 0.093713 O\n0.880733 0.313031 0.093713 O\n0.686969 0.567702 0.093713 O\n0.455377 0.035759 0.842071 O\n0.964241 0.419618 0.842071 O\n0.580382 0.544623 0.842071 O\n0.368213 0.918609 0.074547 O\n0.081391 0.449604 0.074547 O\n0.550396 0.631787 0.074547 O\n0.252591 0.897621 0.843326 O\n0.102379 0.354970 0.843326 O\n0.645030 0.747409 0.843326 O\n0.225679 0.982736 0.078760 O\n0.017264 0.242943 0.078760 O\n0.757057 0.774321 0.078760 O\n0.573069 0.013309 0.088152 O\n0.986691 0.559760 0.088152 O\n0.440240 0.426931 0.088152 O\n0.694417 0.112785 0.854385 O\n0.887215 0.581633 0.854385 O\n0.418367 0.305583 0.854385 O\n0.775467 0.070757 0.084568 O\n0.929243 0.704710 0.084568 O\n0.295290 0.224533 0.084568 O\n0.753586 0.969917 0.831376 O\n0.030083 0.783668 0.831376 O\n0.216332 0.246414 0.831376 O\n0.630346 0.867011 0.071419 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O\n0.046744 0.447098 0.588703 O\n0.552902 0.599647 0.588703 O\n0.283981 0.876124 0.352007 O\n0.123876 0.407856 0.352007 O\n0.592144 0.716019 0.352007 O\n0.212362 0.926305 0.584508 O\n0.073695 0.286057 0.584508 O\n0.713943 0.787638 0.584508 O\n0.625541 0.075783 0.582052 O\n0.924217 0.549758 0.582052 O\n0.450242 0.374459 0.582052 O\n0.736727 0.116029 0.336834 O\n0.883971 0.620698 0.336834 O\n0.379302 0.263273 0.336834 O\n0.787241 0.056611 0.572996 O\n0.943389 0.730630 0.572996 O\n0.269370 0.212759 0.572996 O\n0.704902 0.926272 0.342670 O\n0.073728 0.778630 0.342670 O\n0.221370 0.295098 0.342670 O\n0.605397 0.887375 0.581671 O\n0.112625 0.718021 0.581671 O\n0.281979 0.394603 0.581671 O\n0.548239 0.959013 0.353069 O\n0.040987 0.589225 0.353069 O\n0.410775 0.451761 0.353069 O\n0.342353 0.015440 0.962202 Mg\n0.984560 0.326912 0.962202 Mg\n0.673088 0.657647 0.962202 Mg\n0.661546 0.988224 0.961635 Mg\n0.011776 0.673322 0.961635 Mg\n0.326678 0.338454 0.961635 Mg\n0.000000 0.000000 0.002331 Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
"nsites": 270,
"nelements": 4,
"elements": [
"H",
"O",
"Mg",
"Sb"
],
"chemical_system": "H-Mg-O-Sb",
"density": 2.5476747738021355,
"density_atomic": 0.11903532044681565,
"volume": 2268.2343273115694,
"volume_molar": 5.059120887308956,
"formula_full": "Mg6 Sb12 H144 O108",
"formula_reduced": "MgSb2(H4O3)6",
"formula_anonymous": "AB2C18D24",
"energy": -1471.0680463699998,
"energy_per_atom": -5.44840017174074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.87204637,
"band_gap": 3.2815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 143
},
{
"id": "mp-1196803",
"created_at": "2022-09-04T14:48:30.244367Z",
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C\n0.824331 0.703178 0.539142 C\n0.324331 0.296822 0.960858 C\n0.175669 0.203178 0.460857 C\n0.324331 0.203178 0.960858 C\n0.175669 0.296822 0.460857 C\n0.675669 0.703178 0.039142 C\n0.824331 0.796822 0.539142 C\n0.671518 0.834076 0.292992 C\n0.828482 0.665924 0.792992 C\n0.328482 0.334076 0.707008 C\n0.171518 0.165924 0.207008 C\n0.328482 0.165924 0.707008 C\n0.171518 0.334076 0.207008 C\n0.671518 0.665924 0.292992 C\n0.828482 0.834076 0.792992 C\n0.713667 0.877047 0.156912 C\n0.786333 0.622953 0.656912 C\n0.286333 0.377047 0.843088 C\n0.213667 0.122953 0.343088 C\n0.286333 0.122953 0.843088 C\n0.213667 0.377047 0.343088 C\n0.713667 0.622953 0.156912 C\n0.786333 0.877047 0.656912 C\n0.735869 0.830273 0.225443 C\n0.764131 0.669727 0.725443 C\n0.264131 0.330273 0.774557 C\n0.235869 0.169727 0.274557 C\n0.264131 0.169727 0.774557 C\n0.235869 0.330273 0.274557 C\n0.735869 0.669727 0.225443 C\n0.764131 0.830273 0.725443 C\n0.515120 0.906400 0.342671 C\n0.984880 0.593600 0.842671 C\n0.484880 0.406400 0.657329 C\n0.015120 0.093600 0.157329 C\n0.484880 0.093600 0.657329 C\n0.015120 0.406400 0.157329 C\n0.515120 0.593600 0.342671 C\n0.984880 0.906400 0.842671 C\n0.292253 0.905716 0.092788 C\n0.207747 0.594284 0.592788 C\n0.707747 0.405716 0.907212 C\n0.792253 0.094284 0.407212 C\n0.707747 0.094284 0.907212 C\n0.792253 0.405716 0.407212 C\n0.292253 0.594284 0.092788 C\n0.207747 0.905716 0.592788 C\n0.603954 0.907102 0.294403 C\n0.896046 0.592898 0.794403 C\n0.396046 0.407102 0.705597 C\n0.103954 0.092898 0.205597 C\n0.396046 0.092898 0.705597 C\n0.103954 0.407102 0.205597 C\n0.603954 0.592898 0.294403 C\n0.896046 0.907102 0.794403 C\n0.230093 0.829517 0.095746 C\n0.269907 0.670483 0.595746 C\n0.769907 0.329517 0.904254 C\n0.730093 0.170483 0.404254 C\n0.769907 0.170483 0.904254 C\n0.730093 0.329517 0.404254 C\n0.230093 0.670483 0.095746 C\n0.269907 0.829517 0.595746 C\n0.212590 0.846307 0.239562 C\n0.287410 0.653693 0.739562 C\n0.787410 0.346307 0.760438 C\n0.712590 0.153693 0.260438 C\n0.787410 0.153693 0.760438 C\n0.712590 0.346307 0.260438 C\n0.212590 0.653693 0.239562 C\n0.287410 0.846307 0.739562 C\n0.235816 0.797317 0.311411 C\n0.264184 0.702683 0.811411 C\n0.764184 0.297317 0.688589 C\n0.735816 0.202683 0.188589 C\n0.764184 0.202683 0.688589 C\n0.735816 0.297317 0.188589 C\n0.235816 0.702683 0.311411 C\n0.264184 0.797317 0.811411 C\n0.190127 0.799127 0.170534 C\n0.309873 0.700873 0.670534 C\n0.809873 0.299127 0.829466 C\n0.690127 0.200873 0.329466 C\n0.809873 0.200873 0.829466 C\n0.690127 0.299127 0.329466 C\n0.190127 0.700873 0.170534 C\n0.309873 0.799127 0.670534 C\n0.562078 0.923180 0.080129 C\n0.937922 0.576820 0.580129 C\n0.437922 0.423180 0.919871 C\n0.062078 0.076820 0.419871 C\n0.437922 0.076820 0.919871 C\n0.062078 0.423180 0.419871 C\n0.562078 0.576820 0.080129 C\n0.937922 0.923180 0.580129 C\n0.949581 0.750000 0.092243 Cl\n0.550419 0.750000 0.592243 Cl\n0.050419 0.250000 0.907757 Cl\n0.449581 0.250000 0.407757 Cl\n0.911843 0.750000 0.272575 Cl\n0.588157 0.750000 0.772575 Cl\n0.088157 0.250000 0.727425 Cl\n0.411843 0.250000 0.227425 Cl\n0.831647 0.915940 0.027674 Cl\n0.668353 0.584060 0.527674 Cl\n0.168353 0.415940 0.972326 Cl\n0.331647 0.084060 0.472326 Cl\n0.168353 0.084060 0.972326 Cl\n0.331647 0.415940 0.472326 Cl\n0.831647 0.584060 0.027674 Cl\n0.668353 0.915940 0.527674 Cl\n",
"nsites": 272,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8015062265447945,
"density_atomic": 0.0810246491191675,
"volume": 3357.003121358222,
"volume_molar": 7.432479900212711,
"formula_full": "C256 Cl16",
"formula_reduced": "C16Cl",
"formula_anonymous": "AB16",
"energy": -2315.06746391,
"energy_per_atom": -8.511277440845587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2305.24346391,
"band_gap": 1.3189000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.564000Z",
"spacegroup": 62
},
{
"id": "mp-1199830",
"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 0.377105 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.611796 0.117675 0.934818 B\n0.317143 0.382325 0.494121 B\n0.888204 0.323022 0.005879 B\n0.182857 0.176978 0.565182 B\n0.117675 0.934818 0.611796 B\n0.382325 0.494121 0.317143 B\n0.323022 0.005879 0.888204 B\n0.176978 0.565182 0.182857 B\n0.934818 0.611796 0.117675 B\n0.494121 0.317143 0.382325 B\n0.005879 0.888204 0.323022 B\n0.565182 0.182857 0.176978 B\n0.388204 0.882325 0.065182 B\n0.682857 0.617675 0.505879 B\n0.111796 0.676978 0.994121 B\n0.817143 0.823022 0.434818 B\n0.882325 0.065182 0.388204 B\n0.617675 0.505879 0.682857 B\n0.676978 0.994121 0.111796 B\n0.823022 0.434818 0.817143 B\n0.065182 0.388204 0.882325 B\n0.505879 0.682857 0.617675 B\n0.994121 0.111796 0.676978 B\n0.434818 0.817143 0.823022 B\n0.266045 0.893774 0.294023 B\n0.900250 0.606226 0.372271 B\n0.233955 0.027979 0.127729 B\n0.599750 0.472021 0.205977 B\n0.893774 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"nsites": 272,
"nelements": 4,
"elements": [
"K",
"Cd",
"B",
"H"
],
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"density": 1.7466521381318991,
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{
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"elements": [
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"Se",
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],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
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"formula_full": "Cu64 Se48 O160",
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"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
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"nsites": 273,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.490532246193378,
"density_atomic": 0.09614230383977675,
"volume": 2839.5408586729986,
"volume_molar": 6.263778294761929,
"formula_full": "Mg45 Si32 H58 O138",
"formula_reduced": "Mg45Si32(H29O69)2",
"formula_anonymous": "A32B45C58D138",
"energy": -1841.22213776,
"energy_per_atom": -6.744403435018315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1746.4161377600003,
"band_gap": 4.3201,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.847000Z",
"spacegroup": 12
},
{
"id": "mp-1202539",
"created_at": "2022-09-04T14:46:20.312718Z",
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{
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{
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"nsites": 284,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O",
"density": 1.1179209640580898,
"density_atomic": 0.10140348094336138,
"volume": 2800.6928101277645,
"volume_molar": 5.938790960601884,
"formula_full": "Mg12 H172 C48 O48 F4",
"formula_reduced": "Mg3H43C12O12F",
"formula_anonymous": "AB3C12D12E43",
"energy": -1508.56914696,
"energy_per_atom": -5.311863193521126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1473.74514696,
"band_gap": 4.467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5195999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.963000Z",
"spacegroup": 14
},
{
"id": "mp-1196309",
"created_at": "2022-09-04T14:44:23.038560Z",
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H\n0.175998 0.079947 0.132049 H\n0.508005 0.272718 0.933694 H\n0.991995 0.772718 0.066306 H\n0.491995 0.727282 0.066306 H\n0.008005 0.227282 0.933694 H\n0.578759 0.360217 0.978511 H\n0.921241 0.860217 0.021489 H\n0.421241 0.639783 0.021489 H\n0.078759 0.139783 0.978511 H\n0.420486 0.412402 0.935187 H\n0.079514 0.912402 0.064813 H\n0.579514 0.587598 0.064813 H\n0.920486 0.087598 0.935187 H\n0.377111 0.334239 0.005862 H\n0.122889 0.834239 0.994138 H\n0.622889 0.665761 0.994138 H\n0.877111 0.165761 0.005862 H\n0.446022 0.424199 0.050876 H\n0.053978 0.924199 0.949124 H\n0.553978 0.575801 0.949124 H\n0.946022 0.075801 0.050876 H\n0.891785 0.245862 0.632190 C\n0.608215 0.745862 0.367810 C\n0.108215 0.754138 0.367810 C\n0.391785 0.254138 0.632190 C\n0.902488 0.175937 0.705694 C\n0.597512 0.675937 0.294306 C\n0.097512 0.824063 0.294306 C\n0.402488 0.324063 0.705694 C\n0.004494 0.145793 0.523041 C\n0.495506 0.645793 0.476959 C\n0.995506 0.854207 0.476959 C\n0.504494 0.354207 0.523041 C\n0.074399 0.139751 0.458103 C\n0.425601 0.639751 0.541897 C\n0.925601 0.860249 0.541897 C\n0.574399 0.360249 0.458103 C\n0.088464 0.291113 0.633683 C\n0.411536 0.791113 0.366317 C\n0.911536 0.708887 0.366317 C\n0.588464 0.208887 0.633683 C\n0.084143 0.379935 0.682672 C\n0.415857 0.879935 0.317328 C\n0.915857 0.620065 0.317328 C\n0.584143 0.120065 0.682672 C\n0.958860 0.337204 0.481667 C\n0.541140 0.837204 0.518333 C\n0.041140 0.662796 0.518333 C\n0.458860 0.162796 0.481667 C\n0.874698 0.318948 0.416649 C\n0.625302 0.818948 0.583351 C\n0.125302 0.681052 0.583351 C\n0.374698 0.181052 0.416649 C\n0.469314 0.175445 0.106950 C\n0.030686 0.675445 0.893050 C\n0.530686 0.824555 0.893050 C\n0.969314 0.324555 0.106950 C\n0.493286 0.103533 0.177183 C\n0.006714 0.603533 0.822817 C\n0.506714 0.896467 0.822817 C\n0.993286 0.396467 0.177183 C\n0.655007 0.184651 0.050522 C\n0.844993 0.684651 0.949478 C\n0.344993 0.815349 0.949478 C\n0.155007 0.315349 0.050522 C\n0.632631 0.120080 0.973291 C\n0.867369 0.620080 0.026709 C\n0.367369 0.879920 0.026709 C\n0.132631 0.379920 0.973291 C\n0.595292 0.311878 0.181118 C\n0.904708 0.811878 0.818882 C\n0.404708 0.688122 0.818882 C\n0.095292 0.188122 0.181118 C\n0.680372 0.369446 0.184266 C\n0.819628 0.869446 0.815734 C\n0.319628 0.630554 0.815734 C\n0.180372 0.130554 0.184266 C\n0.520360 0.318639 0.990085 C\n0.979640 0.818639 0.009915 C\n0.479640 0.681361 0.009915 C\n0.020360 0.181361 0.990085 C\n0.436247 0.375359 0.997066 C\n0.063753 0.875359 0.002934 C\n0.563753 0.624641 0.002934 C\n0.936247 0.124641 0.997066 C\n0.882814 0.373302 0.862805 O\n0.617186 0.873302 0.137195 O\n0.117186 0.626698 0.137195 O\n0.382814 0.126698 0.862805 O\n0.756059 0.385627 0.971743 O\n0.743941 0.885627 0.028257 O\n0.243941 0.614373 0.028257 O\n0.256059 0.114373 0.971743 O\n0.716485 0.309791 0.813420 O\n0.783515 0.809791 0.186580 O\n0.283515 0.690209 0.186580 O\n0.216485 0.190209 0.813420 O\n0.743183 0.498220 0.823522 O\n0.756817 0.998220 0.176478 O\n0.256817 0.501780 0.176478 O\n0.243183 0.001780 0.823522 O\n0.561840 0.497151 0.758607 O\n0.938160 0.997151 0.241393 O\n0.438160 0.502849 0.241393 O\n0.061840 0.002849 0.758607 O\n0.652045 0.649202 0.772699 O\n0.847955 0.149202 0.227301 O\n0.347955 0.350798 0.227301 O\n0.152044 0.850798 0.772699 O\n0.682779 0.528788 0.643453 O\n0.817221 0.028788 0.356547 O\n0.317221 0.471212 0.356547 O\n0.182779 0.971212 0.643453 O\n0.863508 0.493032 0.615661 O\n0.636492 0.993032 0.384339 O\n0.136492 0.506968 0.384339 O\n0.363508 0.006968 0.615661 O\n0.747386 0.555268 0.481986 O\n0.752614 0.055268 0.518014 O\n0.252614 0.444732 0.518014 O\n0.247386 0.944732 0.481986 O\n0.810353 0.663605 0.614494 O\n0.689647 0.163605 0.385506 O\n0.189647 0.336395 0.385506 O\n0.310353 0.836395 0.614494 O\n",
"nsites": 284,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-O-P",
"density": 1.195627477019691,
"density_atomic": 0.08374856278293026,
"volume": 3391.1029701620773,
"volume_molar": 7.190739231679617,
"formula_full": "Cr12 P8 H160 C64 O40",
"formula_reduced": "Cr3P2H40(C8O5)2",
"formula_anonymous": "A2B3C10D16E40",
"energy": -1623.86674379,
"energy_per_atom": -5.717840647147888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1572.39874379,
"band_gap": 1.9923,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 14
}
]
}