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{
"id": "mp-1207539",
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"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",
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"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.950000Z",
"spacegroup": 4
},
{
"id": "mp-709326",
"created_at": "2022-09-04T14:46:26.550335Z",
"structure_string": "Zn12 P12 H40 C8 N4 O52\n1.0\n5.335914 0.000000 0.000000\n0.000000 13.145250 0.000000\n0.000000 1.682292 21.728789\nZn P H C N O\n12 12 40 8 4 52\ndirect\n0.721760 0.993050 0.565494 Zn\n0.221760 0.006950 0.934506 Zn\n0.278240 0.006950 0.434506 Zn\n0.778240 0.993050 0.065494 Zn\n0.231740 0.997627 0.665378 Zn\n0.731740 0.002373 0.834622 Zn\n0.768260 0.002373 0.334622 Zn\n0.268260 0.997627 0.165378 Zn\n0.279035 0.610971 0.547385 Zn\n0.779035 0.389029 0.952615 Zn\n0.720965 0.389029 0.452615 Zn\n0.220965 0.610971 0.047385 Zn\n0.237978 0.860943 0.552865 P\n0.737978 0.139057 0.947135 P\n0.762022 0.139057 0.447135 P\n0.262022 0.860943 0.052865 P\n0.733145 0.109291 0.693531 P\n0.233145 0.890709 0.806469 P\n0.266855 0.890709 0.306469 P\n0.766855 0.109291 0.193531 P\n0.194884 0.512433 0.419609 P\n0.694884 0.487567 0.080391 P\n0.805116 0.487567 0.580391 P\n0.305116 0.512433 0.919609 P\n0.716919 0.250963 0.639849 H\n0.216919 0.749037 0.860151 H\n0.283081 0.749037 0.360151 H\n0.783081 0.250963 0.139849 H\n0.225439 0.621398 0.339295 H\n0.725439 0.378602 0.160705 H\n0.774561 0.378602 0.660705 H\n0.274561 0.621398 0.839295 H\n0.461218 0.725982 0.652107 H\n0.961218 0.274018 0.847893 H\n0.538782 0.274018 0.347893 H\n0.038782 0.725982 0.152107 H\n0.450096 0.767807 0.722231 H\n0.950096 0.232193 0.777769 H\n0.549904 0.232193 0.277769 H\n0.049904 0.767807 0.222231 H\n0.277166 0.598287 0.724664 H\n0.777166 0.401713 0.775336 H\n0.722834 0.401713 0.275336 H\n0.222834 0.598287 0.224664 H\n0.559222 0.600424 0.770054 H\n0.059222 0.399576 0.729946 H\n0.440778 0.399576 0.229946 H\n0.940778 0.600424 0.270054 H\n0.564574 0.554254 0.694515 H\n0.064574 0.445746 0.805485 H\n0.435426 0.445746 0.305485 H\n0.935426 0.554254 0.194515 H\n0.838524 0.815168 0.676775 H\n0.338524 0.184832 0.823225 H\n0.161476 0.184832 0.323225 H\n0.661476 0.815168 0.176775 H\n0.901784 0.684262 0.665047 H\n0.401784 0.315738 0.834953 H\n0.098216 0.315738 0.334953 H\n0.598216 0.684262 0.165047 H\n0.883820 0.725851 0.742149 H\n0.383820 0.274149 0.757851 H\n0.116180 0.274149 0.257851 H\n0.616180 0.725851 0.242149 H\n0.480433 0.609495 0.723513 C\n0.980433 0.390505 0.776487 C\n0.519567 0.390505 0.276487 C\n0.019567 0.609495 0.223513 C\n0.810973 0.736359 0.695048 C\n0.310973 0.263641 0.804952 C\n0.189027 0.263641 0.304952 C\n0.689027 0.736359 0.195048 C\n0.536670 0.714539 0.696705 N\n0.036670 0.285461 0.803295 N\n0.463330 0.285461 0.303295 N\n0.963330 0.714539 0.196705 N\n0.957329 0.885552 0.558117 O\n0.457329 0.114448 0.941883 O\n0.042671 0.114448 0.441883 O\n0.542671 0.885552 0.058117 O\n0.341892 0.885564 0.487103 O\n0.841892 0.114436 0.012897 O\n0.658108 0.114436 0.512897 O\n0.158108 0.885564 0.987103 O\n0.872326 0.032956 0.653066 O\n0.372326 0.967044 0.846934 O\n0.127674 0.967044 0.346934 O\n0.627674 0.032956 0.153066 O\n0.389524 0.933725 0.596392 O\n0.889524 0.066275 0.903608 O\n0.610476 0.066275 0.403608 O\n0.110476 0.933725 0.096392 O\n0.816187 0.094306 0.760614 O\n0.316187 0.905694 0.739386 O\n0.183813 0.905694 0.239386 O\n0.683813 0.094306 0.260614 O\n0.452923 0.110548 0.680025 O\n0.952923 0.889452 0.819975 O\n0.547077 0.889452 0.319975 O\n0.047077 0.110548 0.180025 O\n0.156396 0.594394 0.465222 O\n0.656396 0.405606 0.034778 O\n0.843604 0.405606 0.534778 O\n0.343604 0.594394 0.965222 O\n0.373046 0.425763 0.439958 O\n0.873046 0.574237 0.060042 O\n0.626954 0.574237 0.560042 O\n0.126954 0.425763 0.939958 O\n0.945240 0.471755 0.395606 O\n0.445240 0.528245 0.104394 O\n0.054760 0.528245 0.604394 O\n0.554760 0.471755 0.895606 O\n0.292751 0.751087 0.578379 O\n0.792751 0.248913 0.921621 O\n0.707249 0.248913 0.421621 O\n0.207249 0.751087 0.078379 O\n0.825522 0.223788 0.673650 O\n0.325522 0.776212 0.826350 O\n0.174478 0.776212 0.326350 O\n0.674478 0.223788 0.173650 O\n0.334759 0.570322 0.359530 O\n0.834759 0.429678 0.140470 O\n0.665241 0.429678 0.640470 O\n0.165241 0.570322 0.859530 O\n0.742943 0.730512 0.439633 O\n0.242943 0.269488 0.060367 O\n0.257057 0.269488 0.560367 O\n0.757057 0.730512 0.939633 O\n",
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"elements": [
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"volume": 1524.0990559703362,
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"formula_full": "Zn12 P12 H40 C8 N4 O52",
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"updated_at": "2021-11-28T01:37:33.608000Z",
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},
{
"id": "mp-1199786",
"created_at": "2022-09-04T14:39:58.280599Z",
"structure_string": "Zn20 P16 H48 C8 N8 O64\n1.0\n7.386462 0.000000 0.000000\n0.000000 13.626138 0.000000\n0.000000 0.000000 18.340277\nZn P H C N O\n20 16 48 8 8 64\ndirect\n0.515269 0.114357 0.293093 Zn\n0.984731 0.885643 0.793093 Zn\n0.015269 0.385643 0.706907 Zn\n0.484731 0.614357 0.206907 Zn\n0.502842 0.870885 0.277375 Zn\n0.997158 0.129115 0.777375 Zn\n0.002842 0.629115 0.722625 Zn\n0.497158 0.370885 0.222625 Zn\n0.858180 0.498326 0.417194 Zn\n0.641820 0.501674 0.917194 Zn\n0.358180 0.001674 0.582806 Zn\n0.141820 0.998326 0.082806 Zn\n0.054440 0.859515 0.303177 Zn\n0.445560 0.140485 0.803177 Zn\n0.554440 0.640485 0.696823 Zn\n0.945560 0.359515 0.196823 Zn\n0.057642 0.112382 0.312320 Zn\n0.442358 0.887618 0.812320 Zn\n0.557642 0.387618 0.687680 Zn\n0.942358 0.612382 0.187680 Zn\n0.315329 0.980812 0.406306 P\n0.184671 0.019188 0.906306 P\n0.815329 0.519188 0.593694 P\n0.684671 0.480812 0.093694 P\n0.740434 0.692862 0.328220 P\n0.759566 0.307138 0.828220 P\n0.240434 0.807138 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"formula_full": "Zn20 P16 H48 C8 N8 O64",
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"energy": -998.45388701,
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},
{
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"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",
"nsites": 100,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.9420877957787173,
"density_atomic": 0.0960327373635872,
"volume": 1041.3115646323029,
"volume_molar": 6.270924817231565,
"formula_full": "Zn4 P8 H44 C8 N4 O32",
"formula_reduced": "ZnP2H11C2NO8",
"formula_anonymous": "ABC2D2E8F11",
"energy": -595.17204693,
"energy_per_atom": -5.9517204693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.74404693,
"band_gap": 4.4996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.641000Z",
"spacegroup": 9
}
]
}