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{
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"nsites": 344,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Be-C-Cl-H-O-S",
"density": 1.2270542391383292,
"density_atomic": 0.08096487240324905,
"volume": 4248.756155468178,
"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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{
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],
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"formula_full": "Co4 Hg4 H72 Br16 N24 Cl4",
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{
"id": "mp-1235514",
"created_at": "2022-09-04T14:40:28.303328Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.949560 -0.011628 -3.960094\n-2.149184 6.200149 -3.740991\n-0.113242 0.114333 7.854477\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.221394 0.715332 0.408043 K\n0.813352 0.307290 0.591957 K\n0.502815 0.484741 0.000000 Ba\n0.431698 0.915167 0.000000 Li\n0.996015 0.993118 0.000000 Co\n0.176622 0.798625 0.000000 N\n0.812987 0.191935 0.000001 N\n0.190287 0.192120 0.390073 N\n0.800215 0.802047 0.609927 N\n0.187280 0.182654 0.999999 N\n0.806185 0.803444 0.000000 N\n0.652879 0.153773 0.807958 O\n0.844921 0.345815 0.192043 O\n0.167063 0.675885 0.807556 O\n0.359505 0.868328 0.192444 O\n0.344963 0.146786 0.000001 O\n0.655386 0.630027 0.489650 O\n0.837519 0.639116 0.000000 O\n0.650060 0.841523 0.000000 O\n0.821452 0.856693 0.490973 O\n0.330478 0.365719 0.509027 O\n0.165737 0.140377 0.510350 O\n0.155292 0.346813 0.000000 O\n",
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{
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{
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"structure_string": "Ca8 Be4 Al4 Si18 H4 O56\n1.0\n0.000000 -5.070885 0.000000\n-11.820737 2.535442 0.000000\n0.000000 0.000000 -19.636818\nCa Be Al Si H O\n8 4 4 18 4 56\ndirect\n0.312184 0.165923 0.848077 Ca\n0.687816 0.834077 0.151923 Ca\n0.687816 0.834077 0.348077 Ca\n0.146261 0.834077 0.651923 Ca\n0.312184 0.165923 0.651923 Ca\n0.853739 0.165923 0.348077 Ca\n0.853739 0.165923 0.151923 Ca\n0.146261 0.834077 0.848077 Ca\n0.675128 0.751444 0.750000 Be\n0.324872 0.248556 0.250000 Be\n0.923684 0.248556 0.750000 Be\n0.076316 0.751444 0.250000 Be\n0.595383 0.190766 0.000000 Al\n0.404617 0.809234 0.000000 Al\n0.404617 0.809234 0.500000 Al\n0.595383 0.190766 0.500000 Al\n0.830901 0.661801 0.000000 Si\n0.169099 0.338199 0.000000 Si\n0.169099 0.338199 0.500000 Si\n0.830901 0.661801 0.500000 Si\n0.770013 0.000000 0.750000 Si\n0.229987 0.000000 0.250000 Si\n0.715629 0.000000 0.894996 Si\n0.284371 0.000000 0.105004 Si\n0.284371 0.000000 0.394996 Si\n0.715629 0.000000 0.605004 Si\n0.640525 0.572964 0.856982 Si\n0.359475 0.427036 0.143018 Si\n0.359475 0.427036 0.356982 Si\n0.067561 0.427036 0.643018 Si\n0.640525 0.572964 0.643018 Si\n0.932439 0.572964 0.356982 Si\n0.932439 0.572964 0.143018 Si\n0.067561 0.427036 0.856982 Si\n0.558985 0.313056 0.750000 H\n0.441015 0.686944 0.250000 H\n0.245929 0.686944 0.750000 H\n0.754071 0.313056 0.250000 H\n0.591829 0.236254 0.750000 O\n0.408171 0.763746 0.250000 O\n0.355575 0.763746 0.750000 O\n0.644425 0.236254 0.250000 O\n0.566734 0.000000 0.817004 O\n0.433266 0.000000 0.182996 O\n0.433266 0.000000 0.317004 O\n0.566734 0.000000 0.682996 O\n0.323108 0.529261 0.835750 O\n0.676892 0.470739 0.164250 O\n0.676892 0.470739 0.335750 O\n0.793847 0.470739 0.664250 O\n0.323108 0.529261 0.664250 O\n0.206153 0.529261 0.335750 O\n0.206153 0.529261 0.164250 O\n0.793847 0.470739 0.835750 O\n0.536444 0.885180 0.927762 O\n0.463556 0.114820 0.072238 O\n0.463556 0.114820 0.427762 O\n0.651264 0.114820 0.572238 O\n0.536444 0.885180 0.572238 O\n0.348736 0.885180 0.427762 O\n0.348736 0.885180 0.072238 O\n0.651264 0.114820 0.927762 O\n0.880738 0.882393 0.750000 O\n0.119262 0.117607 0.250000 O\n0.998344 0.117607 0.750000 O\n0.001656 0.882393 0.250000 O\n0.763022 0.691737 0.819278 O\n0.236978 0.308263 0.180722 O\n0.236978 0.308263 0.319278 O\n0.071285 0.308263 0.680722 O\n0.763022 0.691737 0.680722 O\n0.928715 0.691737 0.319278 O\n0.928715 0.691737 0.180722 O\n0.071285 0.308263 0.819278 O\n0.359606 0.261265 0.963207 O\n0.640394 0.738735 0.036793 O\n0.640394 0.738735 0.463207 O\n0.098341 0.738735 0.536793 O\n0.359606 0.261265 0.536793 O\n0.901659 0.261265 0.463207 O\n0.901659 0.261265 0.036793 O\n0.098341 0.738735 0.963207 O\n0.970265 0.000000 0.385986 O\n0.029735 0.000000 0.614014 O\n0.029735 0.000000 0.885986 O\n0.970265 0.000000 0.114014 O\n0.655457 0.586622 0.940244 O\n0.344543 0.413378 0.059756 O\n0.344543 0.413378 0.440244 O\n0.068835 0.413378 0.559756 O\n0.655457 0.586622 0.559756 O\n0.931165 0.586622 0.440244 O\n0.931165 0.586622 0.059756 O\n0.068835 0.413378 0.940244 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
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"Be",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Be-Ca-H-O-Si",
"density": 2.6382920357775306,
"density_atomic": 0.07985983752875915,
"volume": 1177.0622494210395,
"volume_molar": 7.540887818399711,
"formula_full": "Ca8 Be4 Al4 Si18 H4 O56",
"formula_reduced": "Ca4Be2Al2Si9(HO14)2",
"formula_anonymous": "A2B2C2D4E9F28",
"energy": -738.44540641,
"energy_per_atom": -7.855802195851064,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -699.97340641,
"band_gap": 4.933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.470000Z",
"spacegroup": 63
},
{
"id": "mp-1374975",
"created_at": "2022-09-04T14:43:23.473664Z",
"structure_string": "Li3 V1 Cr1 P2 H2 O10\n1.0\n5.228243 0.000000 0.000000\n-0.477975 5.555699 0.000000\n-2.201985 -2.886469 6.599769\nLi V Cr P H O\n3 1 1 2 2 10\ndirect\n0.234889 0.603683 0.828434 Li\n0.774594 0.407751 0.260543 Li\n0.480144 0.149343 0.156326 Li\n0.989439 0.996098 0.507179 V\n0.002830 0.000199 0.991530 Cr\n0.343285 0.638123 0.222443 P\n0.662301 0.366764 0.755268 P\n0.664884 0.910920 0.348030 H\n0.353334 0.061843 0.663159 H\n0.163458 0.951035 0.730011 O\n0.280150 0.787979 0.366026 O\n0.662016 0.654775 0.666205 O\n0.649037 0.752125 0.066942 O\n0.134844 0.665940 0.111967 O\n0.864056 0.324122 0.871826 O\n0.360417 0.239815 0.928398 O\n0.330938 0.345973 0.324449 O\n0.716369 0.239324 0.597753 O\n0.828930 0.055112 0.261642 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
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"V",
"Cr",
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],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.0119868232031677,
"density_atomic": 0.09911294781112266,
"volume": 191.70048333349823,
"volume_molar": 6.076038391549265,
"formula_full": "Li3 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -90.15986819,
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"updated_at": "2021-11-28T01:36:16.559000Z",
"spacegroup": 1
}
]
}