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{
"id": "mp-1202729",
"created_at": "2022-09-04T14:44:15.560141Z",
"structure_string": "Ca8 H64 N16 O80\n1.0\n9.253401 0.000000 0.000000\n0.000000 12.762813 0.000000\n0.000000 8.611644 14.412934\nCa H N O\n8 64 16 80\ndirect\n0.910646 0.550073 0.865729 Ca\n0.589354 0.550073 0.365729 Ca\n0.089354 0.449927 0.134271 Ca\n0.410646 0.449927 0.634271 Ca\n0.911456 0.039993 0.866627 Ca\n0.588544 0.039993 0.366627 Ca\n0.088544 0.960007 0.133373 Ca\n0.411456 0.960007 0.633373 Ca\n0.995678 0.805195 0.819869 H\n0.504322 0.805195 0.319869 H\n0.004322 0.194805 0.180131 H\n0.495678 0.194805 0.680131 H\n0.885121 0.819892 0.742649 H\n0.614879 0.819892 0.242649 H\n0.114879 0.180108 0.257351 H\n0.385121 0.180108 0.757351 H\n0.705756 0.724751 0.891595 H\n0.794244 0.724751 0.391595 H\n0.294244 0.275249 0.108405 H\n0.205756 0.275249 0.608405 H\n0.626129 0.599106 0.929558 H\n0.873871 0.599106 0.429558 H\n0.373871 0.400894 0.070442 H\n0.126129 0.400894 0.570442 H\n0.640896 0.416984 0.853831 H\n0.859104 0.416984 0.353831 H\n0.359104 0.583016 0.146169 H\n0.140896 0.583016 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O\n0.228067 0.363673 0.283642 O\n0.271933 0.363673 0.783642 O\n0.845525 0.645887 0.588382 O\n0.654475 0.645887 0.088382 O\n0.154475 0.354113 0.411618 O\n0.345525 0.354113 0.911618 O\n0.122889 0.552958 0.956963 O\n0.377111 0.552958 0.456963 O\n0.877111 0.447042 0.043037 O\n0.622889 0.447042 0.543037 O\n0.223932 0.605728 0.823923 O\n0.276068 0.605728 0.323923 O\n0.776068 0.394272 0.176077 O\n0.723932 0.394272 0.676077 O\n0.356884 0.590769 0.938033 O\n0.143116 0.590769 0.438033 O\n0.643116 0.409231 0.061967 O\n0.856884 0.409231 0.561967 O\n0.725865 0.405010 0.893551 O\n0.774135 0.405010 0.393551 O\n0.274135 0.594990 0.106449 O\n0.225865 0.594990 0.606449 O\n0.693598 0.655217 0.881886 O\n0.806402 0.655217 0.381886 O\n0.306402 0.344783 0.118114 O\n0.193598 0.344783 0.618114 O\n0.033839 0.347983 0.914828 O\n0.466161 0.347983 0.414828 O\n0.966161 0.652017 0.085172 O\n0.533839 0.652017 0.585172 O\n0.967329 0.770362 0.781328 O\n0.532671 0.770362 0.281328 O\n0.032671 0.229638 0.218672 O\n0.467329 0.229638 0.718672 O\n0.996601 0.063689 0.713655 O\n0.503399 0.063689 0.213655 O\n0.003399 0.936311 0.286345 O\n0.496601 0.936311 0.786345 O\n0.777341 0.124203 0.715412 O\n0.722659 0.124203 0.215412 O\n0.222659 0.875797 0.284588 O\n0.277341 0.875797 0.784588 O\n0.865004 0.148244 0.585392 O\n0.634996 0.148244 0.085392 O\n0.134996 0.851756 0.414608 O\n0.365004 0.851756 0.914608 O\n0.120930 0.052877 0.960573 O\n0.379070 0.052877 0.460573 O\n0.879070 0.947123 0.039427 O\n0.620930 0.947123 0.539427 O\n0.222610 0.100519 0.829008 O\n0.277390 0.100519 0.329008 O\n0.777390 0.899481 0.170992 O\n0.722610 0.899481 0.670992 O\n0.354457 0.092027 0.941475 O\n0.145543 0.092027 0.441475 O\n0.645543 0.907973 0.058525 O\n0.854457 0.907973 0.558525 O\n0.727735 0.875634 0.898421 O\n0.772265 0.875634 0.398421 O\n0.272265 0.124366 0.101579 O\n0.227735 0.124366 0.601579 O\n0.689373 0.138391 0.873034 O\n0.810627 0.138391 0.373034 O\n0.310627 0.861609 0.126966 O\n0.189373 0.861609 0.626966 O\n0.040325 0.846835 0.913360 O\n0.459675 0.846835 0.413360 O\n0.959675 0.153165 0.086640 O\n0.540325 0.153165 0.586640 O\n0.963962 0.264301 0.787870 O\n0.536038 0.264301 0.287870 O\n0.036038 0.735699 0.212130 O\n0.463962 0.735699 0.712130 O\n",
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"nelements": 4,
"elements": [
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"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.842997989005549,
"density_atomic": 0.09869816876338074,
"volume": 1702.1592406923342,
"volume_molar": 6.101572942490451,
"formula_full": "Ca8 H64 N16 O80",
"formula_reduced": "CaH8(NO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -993.25065108,
"energy_per_atom": -5.912206256428571,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -938.29065108,
"band_gap": 3.4823000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0128061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.585000Z",
"spacegroup": 14
},
{
"id": "mp-535004",
"created_at": "2022-09-04T14:46:12.770333Z",
"structure_string": "Zn8 P12 H76 C16 N8 O48\n1.0\n19.556891 0.001220 -0.212036\n0.002567 9.870071 0.171127\n-4.791828 -1.756238 8.553523\nZn P H C N O\n8 12 76 16 8 48\ndirect\n0.051143 0.376199 0.358229 Zn\n0.127481 0.876815 0.356531 Zn\n0.372519 0.123185 0.643469 Zn\n0.448857 0.623801 0.641771 Zn\n0.551653 0.374746 0.357541 Zn\n0.627907 0.874063 0.359741 Zn\n0.872093 0.125937 0.640259 Zn\n0.948347 0.625254 0.642459 Zn\n0.005478 0.683521 0.380983 P\n0.022167 0.757930 0.000788 P\n0.185103 0.183206 0.380504 P\n0.314897 0.816794 0.619496 P\n0.494522 0.316479 0.619017 P\n0.503767 0.679610 0.375815 P\n0.477833 0.242070 0.999212 P\n0.522971 0.742090 0.999606 P\n0.684142 0.179940 0.375276 P\n0.815858 0.820060 0.624724 P\n0.996233 0.320390 0.624185 P\n0.977029 0.257910 0.000394 P\n0.055565 0.364021 0.880326 H\n0.044848 0.885050 0.762468 H\n0.035414 0.041464 0.708276 H\n0.054444 0.908080 0.609064 H\n0.163484 0.019690 0.946264 H\n0.172414 0.606679 0.850388 H\n0.162048 0.195163 0.790671 H\n0.180097 0.890304 0.822318 H\n0.153323 0.559615 0.656045 H\n0.173482 0.067619 0.657044 H\n0.232207 0.388474 0.827510 H\n0.229202 0.691501 0.787549 H\n0.250836 0.112247 0.852691 H\n0.004023 0.034229 0.999430 H\n0.308754 0.521844 0.949373 H\n0.125006 0.144791 0.126469 H\n0.162889 0.616343 0.231228 H\n0.179244 0.459849 0.284175 H\n0.251823 0.407838 0.613581 H\n0.248177 0.592162 0.386419 H\n0.320756 0.540151 0.715825 H\n0.337111 0.383657 0.768772 H\n0.374994 0.855209 0.873531 H\n0.191246 0.478156 0.050627 H\n0.495977 0.965771 0.000570 H\n0.249164 0.887753 0.147309 H\n0.270798 0.308499 0.212451 H\n0.267793 0.611526 0.172490 H\n0.326518 0.932381 0.342956 H\n0.346677 0.440385 0.343955 H\n0.319903 0.109696 0.177682 H\n0.337952 0.804837 0.209329 H\n0.327586 0.393321 0.149612 H\n0.505611 0.466028 0.001354 H\n0.336516 0.980310 0.053736 H\n0.562008 0.354649 0.873113 H\n0.445556 0.091920 0.390936 H\n0.547466 0.881326 0.766276 H\n0.537196 0.037705 0.713621 H\n0.464586 0.958536 0.291724 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O\n0.840290 0.671155 0.596592 O\n0.871017 0.925538 0.616722 O\n0.969327 0.625407 0.990612 O\n0.936562 0.424977 0.616131 O\n0.958414 0.171280 0.596909 O\n0.980556 0.683305 0.502642 O\n0.925569 0.654989 0.213727 O\n0.969549 0.267487 0.149220 O\n0.976732 0.882337 0.011790 O\n",
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"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.0606600479097286,
"density_atomic": 0.10200873600610492,
"volume": 1646.9177697677353,
"volume_molar": 5.903553946242009,
"formula_full": "Zn8 P12 H76 C16 N8 O48",
"formula_reduced": "Zn2P3H19C4(NO6)2",
"formula_anonymous": "A2B2C3D4E12F19",
"energy": -993.23599502,
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"energy_uncorrected": -957.37199502,
"band_gap": 4.8409,
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"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.850000Z",
"spacegroup": 2
},
{
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"updated_at": "2021-11-28T01:36:25.007000Z",
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},
{
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"created_at": "2022-09-04T14:39:34.170195Z",
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C\n0.763310 0.995954 0.383582 C\n0.263310 0.504046 0.883582 C\n0.263310 0.495954 0.616418 C\n0.236690 0.995954 0.883582 C\n0.236690 0.004046 0.616418 C\n0.557740 0.809267 0.213677 C\n0.557740 0.190733 0.286323 C\n0.942260 0.690733 0.213677 C\n0.942260 0.309267 0.286323 C\n0.442260 0.190733 0.786323 C\n0.442260 0.809267 0.713677 C\n0.057740 0.309267 0.786323 C\n0.057740 0.690733 0.713677 C\n0.007781 0.730974 0.962181 C\n0.007781 0.269026 0.537819 C\n0.492219 0.769026 0.962181 C\n0.492219 0.230974 0.537819 C\n0.992219 0.269026 0.037819 C\n0.992219 0.730974 0.462181 C\n0.507781 0.230974 0.037819 C\n0.507781 0.769026 0.462181 C\n0.282789 0.571529 0.336016 Se\n0.282789 0.428471 0.163984 Se\n0.217211 0.928471 0.336016 Se\n0.217211 0.071529 0.163984 Se\n0.717211 0.428471 0.663983 Se\n0.717211 0.571529 0.836017 Se\n0.782789 0.071529 0.663983 Se\n0.782789 0.928471 0.836017 Se\n0.240291 0.442588 0.415572 Se\n0.240291 0.557412 0.084428 Se\n0.259709 0.057412 0.415572 Se\n0.259709 0.942588 0.084428 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"elements": [
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"formula_full": "Mn4 H120 C24 Se20 N24",
"formula_reduced": "MnH30C6Se5N6",
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"updated_at": "2021-11-28T01:34:29.222000Z",
"spacegroup": 52
},
{
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{
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{
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"elements": [
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],
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"density": 4.060380516211872,
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"total_magnetization": 0.0025899,
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"updated_at": "2021-11-28T01:37:23.092000Z",
"spacegroup": 148
},
{
"id": "mp-1210776",
"created_at": "2022-09-04T14:39:16.584057Z",
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"elements": [
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],
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"density": 6.037087058620953,
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"updated_at": "2021-11-28T01:34:33.047000Z",
"spacegroup": 14
}
]
}