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{
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"formula_full": "Zn4 P4 H20 C8 N16 O12",
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"updated_at": "2021-11-28T01:36:47.455000Z",
"spacegroup": 14
},
{
"id": "mp-707953",
"created_at": "2022-09-04T14:47:02.875379Z",
"structure_string": "Zn4 P8 H44 C8 N4 O32\n1.0\n5.635319 6.378964 0.000000\n-5.635319 6.378964 0.000000\n0.000000 2.368586 14.483784\nZn P H C N O\n4 8 44 8 4 32\ndirect\n0.226582 0.988231 0.928166 Zn\n0.988231 0.226582 0.428166 Zn\n0.478538 0.211661 0.492974 Zn\n0.211661 0.478538 0.992974 Zn\n0.970276 0.762348 0.887165 P\n0.762348 0.970276 0.387165 P\n0.704331 0.458985 0.539132 P\n0.458985 0.704331 0.039132 P\n0.343563 0.302265 0.813376 P\n0.302265 0.343563 0.313376 P\n0.165836 0.095334 0.612997 P\n0.095334 0.165836 0.112997 P\n0.803875 0.853403 0.677448 H\n0.639339 0.965600 0.624407 H\n0.853403 0.803875 0.177448 H\n0.965600 0.639339 0.124407 H\n0.620956 0.650134 0.739724 H\n0.801842 0.379095 0.929115 H\n0.457124 0.770215 0.692325 H\n0.445218 0.706742 0.814159 H\n0.899453 0.236819 0.853343 H\n0.650134 0.620956 0.239724 H\n0.379095 0.801842 0.429115 H\n0.770215 0.457124 0.192325 H\n0.686555 0.286025 0.861369 H\n0.706742 0.445218 0.314159 H\n0.236819 0.899453 0.353343 H\n0.286025 0.686555 0.361369 H\n0.281180 0.638930 0.574225 H\n0.746403 0.055808 0.698643 H\n0.638930 0.281180 0.074225 H\n0.072495 0.621355 0.597268 H\n0.189994 0.524020 0.505405 H\n0.055808 0.746403 0.198643 H\n0.621355 0.072495 0.097268 H\n0.524020 0.189994 0.005405 H\n0.930589 0.579941 0.802624 H\n0.654842 0.867836 0.825148 H\n0.500867 0.981540 0.782358 H\n0.579941 0.930589 0.302624 H\n0.867836 0.654842 0.325148 H\n0.712314 0.701916 0.471607 H\n0.981540 0.500867 0.282358 H\n0.755568 0.393696 0.680257 H\n0.701916 0.712314 0.971607 H\n0.126253 0.918357 0.736047 H\n0.393696 0.755568 0.180257 H\n0.123325 0.877363 0.508818 H\n0.770328 0.030197 0.950711 H\n0.918357 0.126253 0.236047 H\n0.503864 0.333222 0.682230 H\n0.877363 0.123325 0.008818 H\n0.030197 0.770328 0.450711 H\n0.333222 0.503864 0.182230 H\n0.134975 0.291325 0.712063 H\n0.291325 0.134975 0.212063 H\n0.703068 0.945425 0.685939 C\n0.945425 0.703068 0.185939 C\n0.523587 0.743874 0.752739 C\n0.791675 0.269171 0.899209 C\n0.743874 0.523587 0.252739 C\n0.269171 0.791675 0.399209 C\n0.172586 0.629079 0.543258 C\n0.629079 0.172586 0.043258 C\n0.592606 0.890546 0.767099 N\n0.890546 0.592606 0.267099 N\n0.772603 0.139858 0.976429 N\n0.139858 0.772603 0.476429 N\n0.799146 0.833630 0.919969 O\n0.958429 0.688946 0.791873 O\n0.833630 0.799146 0.419969 O\n0.688946 0.958429 0.291873 O\n0.404911 0.834289 0.965858 O\n0.779367 0.479910 0.631987 O\n0.627491 0.629901 0.505681 O\n0.834289 0.404911 0.465858 O\n0.479910 0.779367 0.131987 O\n0.146365 0.923627 0.667381 O\n0.629901 0.627491 0.005681 O\n0.080155 0.894746 0.856761 O\n0.923627 0.146365 0.167381 O\n0.574010 0.348560 0.568122 O\n0.894746 0.080155 0.356761 O\n0.505454 0.338900 0.749753 O\n0.356880 0.378198 0.900958 O\n0.031811 0.630331 0.958062 O\n0.348560 0.574010 0.068122 O\n0.338900 0.505454 0.249753 O\n0.378198 0.356880 0.400958 O\n0.199170 0.373207 0.763096 O\n0.630331 0.031811 0.458062 O\n0.353179 0.117477 0.832877 O\n0.343034 0.115093 0.596327 O\n0.373207 0.199170 0.263096 O\n0.117477 0.353179 0.332877 O\n0.068254 0.224154 0.669304 O\n0.115093 0.343034 0.096327 O\n0.092224 0.084848 0.522799 O\n0.224154 0.068254 0.169304 O\n0.084848 0.092224 0.022799 O\n",
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"elements": [
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"formula_full": "Zn4 P8 H44 C8 N4 O32",
"formula_reduced": "ZnP2H11C2NO8",
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"updated_at": "2021-11-28T01:37:51.641000Z",
"spacegroup": 9
},
{
"id": "mp-709326",
"created_at": "2022-09-04T14:46:26.550335Z",
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"formula_full": "Zn12 P12 H40 C8 N4 O52",
"formula_reduced": "Zn3P3H10C2NO13",
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"updated_at": "2021-11-28T01:37:33.608000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:39:58.280599Z",
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"formula_reduced": "Zn3P4H24C6(NO6)2",
"formula_anonymous": "A2B3C4D6E12F24",
"energy": -578.85165678,
"energy_per_atom": -5.675016242941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.36365678,
"band_gap": 4.9593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2100927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.544000Z",
"spacegroup": 15
},
{
"id": "mp-1207539",
"created_at": "2022-09-04T14:43:12.467458Z",
"structure_string": "Zn4 P6 H20 C2 N6 O24\n1.0\n5.242386 0.000000 -0.015841\n0.000000 7.935015 0.000000\n-0.015886 0.000000 16.679837\nZn P H C N O\n4 6 20 2 6 24\ndirect\n0.303800 0.002757 0.079124 Zn\n0.696200 0.502757 0.920876 Zn\n0.299141 0.224899 0.414534 Zn\n0.700859 0.724899 0.585466 Zn\n0.204709 0.601311 0.499249 P\n0.795291 0.101311 0.500751 P\n0.046174 0.121758 0.246426 P\n0.953826 0.621758 0.753574 P\n0.196274 0.618953 0.010797 P\n0.803725 0.118953 0.989203 P\n0.144349 0.031997 0.830445 H\n0.855651 0.531997 0.169555 H\n0.782493 0.034399 0.338560 H\n0.217507 0.534399 0.661440 H\n0.180657 0.345036 0.041130 H\n0.819343 0.845036 0.958870 H\n0.317835 0.768320 0.230197 H\n0.682165 0.268320 0.769803 H\n0.898215 0.464969 0.306844 H\n0.101785 0.964969 0.693156 H\n0.597451 0.650077 0.136897 H\n0.402549 0.150077 0.863103 H\n0.333848 0.707554 0.329246 H\n0.666152 0.207554 0.670754 H\n0.174260 0.875894 0.461584 H\n0.825740 0.375894 0.538416 H\n0.773024 0.180851 0.148978 H\n0.226976 0.680851 0.851022 H\n0.332748 0.035642 0.626687 H\n0.667252 0.535642 0.373313 H\n0.383860 0.112595 0.742366 C\n0.616140 0.612595 0.257634 C\n0.392149 0.687946 0.271696 N\n0.607851 0.187946 0.728304 N\n0.253951 0.041025 0.682234 N\n0.746049 0.541025 0.317766 N\n0.288593 0.112153 0.816921 N\n0.711407 0.612153 0.183079 N\n0.314179 0.460085 0.448283 O\n0.685821 0.960085 0.551717 O\n0.223983 0.456678 0.065961 O\n0.776017 0.956678 0.934039 O\n0.646995 0.130968 0.421318 O\n0.353005 0.630968 0.578682 O\n0.081233 0.072334 0.480667 O\n0.918767 0.572334 0.519333 O\n0.223265 0.019757 0.193068 O\n0.776735 0.519757 0.806932 O\n0.654180 0.091122 0.068141 O\n0.345820 0.591122 0.931859 O\n0.304860 0.759118 0.063521 O\n0.695140 0.259118 0.936479 O\n0.235285 0.762148 0.442776 O\n0.764715 0.262148 0.557224 O\n0.118466 0.485605 0.707103 O\n0.881534 0.985605 0.292897 O\n0.088823 0.149903 0.010602 O\n0.911177 0.649903 0.989398 O\n0.173888 0.243695 0.304658 O\n0.826112 0.743695 0.695342 O\n0.861066 0.238251 0.195355 O\n0.138934 0.738251 0.804645 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.296731944632172,
"density_atomic": 0.08935613793813092,
"volume": 693.8527271951707,
"volume_molar": 6.739481919159997,
"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
"formula_anonymous": "AB2C3D3E10F12",
"energy": -393.14953996,
"energy_per_atom": -6.341121612258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.49553996,
"band_gap": 4.3833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.950000Z",
"spacegroup": 4
}
]
}