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{
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"structure_string": "Er4 H40 C24 S24 N12 O68 F72\n1.0\n-13.221076 0.000000 1.020929\n-0.027599 0.000000 -13.260915\n0.000000 -18.819057 0.000000\nEr H C S N O F\n4 40 24 24 12 68 72\ndirect\n0.151497 0.213954 0.254092 Er\n0.651497 0.713954 0.245908 Er\n0.848503 0.786046 0.745908 Er\n0.348503 0.286046 0.754092 Er\n0.345624 0.107592 0.235098 H\n0.845624 0.607592 0.264902 H\n0.654376 0.892408 0.764902 H\n0.154376 0.392408 0.735098 H\n0.360102 0.220966 0.205807 H\n0.860102 0.720966 0.294193 H\n0.639898 0.779034 0.794193 H\n0.139898 0.279034 0.705807 H\n0.107146 0.188868 0.411167 H\n0.607146 0.688868 0.088833 H\n0.892854 0.811132 0.588833 H\n0.392854 0.311132 0.911167 H\n0.215543 0.245457 0.403112 H\n0.715543 0.745457 0.096888 H\n0.784457 0.754543 0.596888 H\n0.284457 0.254543 0.903112 H\n0.182363 0.990839 0.253189 H\n0.682363 0.490839 0.246811 H\n0.817637 0.009161 0.746811 H\n0.317637 0.509161 0.753189 H\n0.130161 0.012723 0.327554 H\n0.630161 0.512723 0.172446 H\n0.869839 0.987277 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"elements": [
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"density": 2.2096016829181484,
"density_atomic": 0.07394041518145782,
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"volume_molar": 8.144586076803884,
"formula_full": "Er4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "ErH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
"energy": -1435.4051167900002,
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"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
"id": "mp-1201753",
"created_at": "2022-09-04T14:39:27.014562Z",
"structure_string": "Zn2 Co2 H44 C10 N20 Cl8 O12\n1.0\n7.832440 0.000000 0.000000\n-2.266310 12.093328 0.000000\n-3.243722 -5.007650 12.585479\nZn Co H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.952659 0.717593 0.298528 Zn\n0.047341 0.282407 0.701472 Zn\n0.460355 0.767068 0.744662 Co\n0.539645 0.232932 0.255338 Co\n0.445079 0.631668 0.060331 H\n0.554921 0.368332 0.939669 H\n0.280709 0.547598 0.936740 H\n0.719291 0.452402 0.063260 H\n0.665751 0.840967 0.974099 H\n0.334249 0.159033 0.025901 H\n0.665425 0.793570 0.081680 H\n0.334575 0.206430 0.918320 H\n0.023780 0.692320 0.761974 H\n0.976220 0.307680 0.238026 H\n0.979358 0.552543 0.771665 H\n0.020642 0.447457 0.228335 H\n0.704129 0.463433 0.778857 H\n0.295871 0.536567 0.221143 H\n0.524190 0.529396 0.766746 H\n0.475810 0.470604 0.233254 H\n0.648278 0.004768 0.732981 H\n0.351722 0.995232 0.267019 H\n0.765658 0.151778 0.819887 H\n0.234342 0.848222 0.180113 H\n0.724565 0.090063 0.047490 H\n0.275435 0.909937 0.952510 H\n0.799588 0.200169 0.003084 H\n0.200412 0.799831 0.996916 H\n0.385806 0.854682 0.443168 H\n0.614194 0.145318 0.556832 H\n0.537481 0.784927 0.390538 H\n0.462519 0.215073 0.609462 H\n0.717425 0.724836 0.621298 H\n0.282575 0.275164 0.378702 H\n0.727134 0.704038 0.491663 H\n0.272866 0.295962 0.508337 H\n0.300712 0.907879 0.623407 H\n0.699288 0.092121 0.376593 H\n0.147791 0.998159 0.629325 H\n0.852209 0.001841 0.370675 H\n0.985357 0.911380 0.814619 H\n0.014643 0.088620 0.185381 H\n0.975665 0.001770 0.741621 H\n0.024335 0.998230 0.258379 H\n0.219079 0.624073 0.555768 H\n0.780921 0.375927 0.444232 H\n0.228076 0.544761 0.624449 H\n0.771924 0.455239 0.375551 H\n0.464813 0.691404 0.939587 C\n0.535187 0.308596 0.060413 C\n0.762286 0.624739 0.761324 C\n0.237714 0.375261 0.238676 C\n0.691220 0.030641 0.888983 C\n0.308780 0.969359 0.111017 C\n0.553364 0.800030 0.544373 C\n0.446636 0.199970 0.455627 C\n0.164273 0.906920 0.730491 C\n0.835727 0.093080 0.269509 C\n0.380973 0.623341 0.984659 N\n0.619027 0.376659 0.015341 N\n0.617452 0.779266 0.003151 N\n0.382548 0.220734 0.996849 N\n0.939154 0.626874 0.773045 N\n0.060846 0.373126 0.226955 N\n0.651371 0.528005 0.762745 N\n0.348629 0.471995 0.237255 N\n0.708130 0.065691 0.808508 N\n0.291870 0.934309 0.191492 N\n0.764106 0.111907 0.989840 N\n0.235894 0.888093 0.010160 N\n0.490785 0.816854 0.453203 N\n0.509215 0.183146 0.546797 N\n0.681887 0.742044 0.553177 N\n0.318113 0.257956 0.446823 N\n0.209868 0.943076 0.656596 N\n0.790132 0.056924 0.343404 N\n0.050122 0.957841 0.778420 N\n0.949878 0.042159 0.221580 N\n0.118095 0.911778 0.389421 Cl\n0.881905 0.088222 0.610579 Cl\n0.974808 0.619474 0.415865 Cl\n0.025192 0.380526 0.584135 Cl\n0.651371 0.710850 0.233571 Cl\n0.348629 0.289150 0.766429 Cl\n0.061958 0.631205 0.164594 Cl\n0.938042 0.368795 0.835406 Cl\n0.397140 0.672527 0.841588 O\n0.602860 0.327473 0.158412 O\n0.706575 0.712510 0.748895 O\n0.293425 0.287490 0.251105 O\n0.616379 0.923209 0.874016 O\n0.383621 0.076791 0.125984 O\n0.493311 0.841255 0.623083 O\n0.506689 0.158745 0.376917 O\n0.227649 0.829718 0.760110 O\n0.772351 0.170282 0.239890 O\n0.301160 0.613110 0.615002 O\n0.698840 0.386890 0.384998 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-Co-H-N-O-Zn",
"density": 1.6282109023695632,
"density_atomic": 0.08220787411403685,
"volume": 1192.099918118022,
"volume_molar": 7.3255035784604114,
"formula_full": "Zn2 Co2 H44 C10 N20 Cl8 O12",
"formula_reduced": "ZnCoH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -581.4093347700001,
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"updated_at": "2021-11-28T01:34:25.955000Z",
"spacegroup": 2
},
{
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"total_magnetization": 0.0003413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
"id": "mp-1200262",
"created_at": "2022-09-04T14:47:00.093790Z",
"structure_string": "Na8 Zn2 P6 H64 C6 N2 O44\n1.0\n11.244583 0.000000 0.000000\n-5.198958 10.129075 0.000000\n-1.555184 -5.382821 11.199592\nNa Zn P H C N O\n8 2 6 64 6 2 44\ndirect\n0.016688 0.416974 0.806544 Na\n0.983312 0.583026 0.193456 Na\n0.827098 0.453053 0.412154 Na\n0.172902 0.546947 0.587846 Na\n0.759736 0.470619 0.687869 Na\n0.240264 0.529381 0.312131 Na\n0.383011 0.814118 0.973709 Na\n0.616989 0.185882 0.026291 Na\n0.923257 0.894312 0.860622 Zn\n0.076743 0.105688 0.139378 Zn\n0.052072 0.789142 0.683230 P\n0.947928 0.210858 0.316770 P\n0.129298 0.240386 0.934410 P\n0.870702 0.759614 0.065590 P\n0.676959 0.848309 0.683659 P\n0.323041 0.151691 0.316341 P\n0.666099 0.923774 0.940875 H\n0.333901 0.076226 0.059125 H\n0.698306 0.999133 0.080756 H\n0.301694 0.000867 0.919244 H\n0.081065 0.708384 0.865684 H\n0.918935 0.291616 0.134316 H\n0.767469 0.248298 0.579826 H\n0.232531 0.751702 0.420174 H\n0.627524 0.634255 0.766776 H\n0.372476 0.365745 0.233224 H\n0.662960 0.568659 0.539299 H\n0.337040 0.431341 0.460701 H\n0.370788 0.518226 0.969286 H\n0.629212 0.481774 0.030714 H\n0.567746 0.186124 0.262175 H\n0.432254 0.813876 0.737825 H\n0.532222 0.157132 0.469759 H\n0.467778 0.842868 0.530241 H\n0.851344 0.503203 0.928435 H\n0.148656 0.496797 0.071565 H\n0.645607 0.576198 0.860317 H\n0.354393 0.423802 0.139683 H\n0.697511 0.173947 0.240956 H\n0.302489 0.826053 0.759044 H\n0.565303 0.400663 0.476595 H\n0.434697 0.599337 0.523405 H\n0.902094 0.313850 0.538246 H\n0.097906 0.686150 0.461754 H\n0.516625 0.638851 0.974004 H\n0.483375 0.361149 0.025996 H\n0.081993 0.690335 0.981808 H\n0.918007 0.309665 0.018192 H\n0.240874 0.381995 0.684702 H\n0.759126 0.618005 0.315298 H\n0.520835 0.136368 0.586833 H\n0.479165 0.863632 0.413167 H\n0.744902 0.328914 0.849545 H\n0.255098 0.671086 0.150455 H\n0.647141 0.705829 0.436943 H\n0.352859 0.294171 0.563057 H\n0.309985 0.018617 0.688900 H\n0.690015 0.981383 0.311100 H\n0.471500 0.852394 0.220588 H\n0.528500 0.147606 0.779412 H\n0.286722 0.522861 0.793937 H\n0.713278 0.477139 0.206063 H\n0.387945 0.929731 0.219900 H\n0.612055 0.070269 0.780100 H\n0.558537 0.604465 0.301976 H\n0.441463 0.395535 0.698024 H\n0.355868 0.162054 0.663784 H\n0.644132 0.837946 0.336216 H\n0.184856 0.105670 0.782944 H\n0.815144 0.894330 0.217056 H\n0.028139 0.923082 0.571505 H\n0.971861 0.076918 0.428495 H\n0.863337 0.785652 0.567286 H\n0.136663 0.214348 0.432714 H\n0.107440 0.186858 0.724463 H\n0.892560 0.813142 0.275537 H\n0.860796 0.098914 0.754683 H\n0.139204 0.901086 0.245317 H\n0.830936 0.001704 0.600655 H\n0.169064 0.998296 0.399345 H\n0.971097 0.873721 0.625827 C\n0.028903 0.126279 0.374173 C\n0.098774 0.126467 0.779184 C\n0.901226 0.873533 0.220816 C\n0.842133 0.996377 0.687491 C\n0.157867 0.003623 0.312509 C\n0.963749 0.982773 0.724947 N\n0.036251 0.017227 0.275053 N\n0.209210 0.907874 0.753463 O\n0.790790 0.092126 0.246537 O\n0.029004 0.657498 0.577092 O\n0.970996 0.342502 0.422908 O\n0.970223 0.742816 0.769343 O\n0.029777 0.257184 0.230657 O\n0.068128 0.120850 0.982920 O\n0.931872 0.879150 0.017080 O\n0.289582 0.347928 0.992038 O\n0.710418 0.652072 0.007962 O\n0.046657 0.317361 0.938024 O\n0.953343 0.682639 0.061976 O\n0.626988 0.706703 0.572371 O\n0.373012 0.293297 0.427629 O\n0.570131 0.896517 0.682046 O\n0.429869 0.103483 0.317954 O\n0.718281 0.835269 0.801410 O\n0.281719 0.164731 0.198590 O\n0.819178 0.421224 0.849731 O\n0.180822 0.578776 0.150269 O\n0.667138 0.478620 0.511419 O\n0.332862 0.521380 0.488581 O\n0.630791 0.963208 0.002453 O\n0.369209 0.036792 0.997547 O\n0.124623 0.679153 0.917275 O\n0.875377 0.320847 0.082725 O\n0.652975 0.231850 0.238997 O\n0.347025 0.768150 0.761003 O\n0.386628 0.840254 0.170708 O\n0.613372 0.159746 0.829292 O\n0.610811 0.543410 0.771759 O\n0.389189 0.456590 0.228241 O\n0.653776 0.693332 0.355567 O\n0.346224 0.306668 0.644433 O\n0.204624 0.444928 0.722013 O\n0.795376 0.555072 0.277987 O\n0.415959 0.606009 0.953546 O\n0.584041 0.393991 0.046454 O\n0.588033 0.192795 0.553498 O\n0.411967 0.807205 0.446502 O\n0.870940 0.320203 0.609604 O\n0.129060 0.679797 0.390396 O\n0.381176 0.089563 0.666052 O\n0.618824 0.910437 0.333948 O\n",
"nsites": 132,
"nelements": 7,
"elements": [
"Na",
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P-Zn",
"density": 1.782300817045559,
"density_atomic": 0.10348051661996928,
"volume": 1275.6024449005035,
"volume_molar": 5.8195889977204365,
"formula_full": "Na8 Zn2 P6 H64 C6 N2 O44",
"formula_reduced": "Na4ZnP3H32C3NO22",
"formula_anonymous": "ABC3D3E4F22G32",
"energy": -735.97685348,
"energy_per_atom": -5.575582223333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -705.02685348,
"band_gap": 4.5891,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4347248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.852000Z",
"spacegroup": 2
}
]
}