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{
"id": "mp-707938",
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"structure_string": "Mg4 H72 C16 S4 N32 O36\n1.0\n14.873091 0.000000 0.000000\n0.000000 9.420919 0.000000\n0.000000 8.768382 11.354827\nMg H C S N O\n4 72 16 4 32 36\ndirect\n0.824283 0.717386 0.161007 Mg\n0.675717 0.717386 0.661007 Mg\n0.175717 0.282614 0.838993 Mg\n0.324283 0.282614 0.338993 Mg\n0.995569 0.820482 0.111292 H\n0.504431 0.820482 0.611292 H\n0.004431 0.179518 0.888708 H\n0.495569 0.179518 0.388708 H\n0.978810 0.781803 0.019576 H\n0.521190 0.781803 0.519576 H\n0.021190 0.218197 0.980424 H\n0.478810 0.218197 0.480424 H\n0.664035 0.682282 0.911396 H\n0.835965 0.682282 0.411396 H\n0.335965 0.317718 0.088604 H\n0.164035 0.317718 0.588604 H\n0.689549 0.767174 0.984888 H\n0.810451 0.767174 0.484888 H\n0.310451 0.232826 0.015112 H\n0.189549 0.232826 0.515112 H\n0.738182 0.429772 0.961713 H\n0.761818 0.429772 0.461713 H\n0.261818 0.570228 0.038287 H\n0.238182 0.570228 0.538287 H\n0.826259 0.337836 0.065343 H\n0.673741 0.337836 0.565343 H\n0.173741 0.662164 0.934657 H\n0.326259 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0.254217 H\n0.889031 0.951299 0.754217 H\n0.389031 0.048701 0.745783 H\n0.110969 0.048701 0.245783 H\n0.720541 0.931592 0.218455 H\n0.779459 0.931592 0.718455 H\n0.279459 0.068408 0.781545 H\n0.220541 0.068408 0.281545 H\n0.506601 0.723827 0.309024 H\n0.993399 0.723827 0.809024 H\n0.493399 0.276173 0.690976 H\n0.006601 0.276173 0.190976 H\n0.538324 0.548868 0.304841 H\n0.961676 0.548868 0.804841 H\n0.461676 0.451132 0.695159 H\n0.038324 0.451132 0.195159 H\n0.756160 0.541860 0.045727 C\n0.743840 0.541860 0.545727 C\n0.243840 0.458140 0.954273 C\n0.256160 0.458140 0.454273 C\n0.936914 0.421929 0.392762 C\n0.563086 0.421929 0.892762 C\n0.063086 0.578071 0.607238 C\n0.436914 0.578071 0.107238 C\n0.762865 0.097195 0.917606 C\n0.737135 0.097195 0.417606 C\n0.237135 0.902805 0.082394 C\n0.262865 0.902805 0.582394 C\n0.637119 0.734111 0.254012 C\n0.862881 0.734111 0.754012 C\n0.362881 0.265889 0.745988 C\n0.137119 0.265889 0.245988 C\n0.937556 0.983688 0.204736 S\n0.562444 0.983688 0.704736 S\n0.062444 0.016312 0.795264 S\n0.437556 0.016312 0.295264 S\n0.684463 0.655465 0.988767 N\n0.815537 0.655465 0.488767 N\n0.315537 0.344535 0.011233 N\n0.184463 0.344535 0.511233 N\n0.772042 0.421247 0.026914 N\n0.727958 0.421247 0.526914 N\n0.227958 0.578753 0.973086 N\n0.272042 0.578753 0.473086 N\n0.015047 0.510815 0.367426 N\n0.484953 0.510815 0.867426 N\n0.984953 0.489185 0.632574 N\n0.515047 0.489185 0.132574 N\n0.935363 0.245824 0.485700 N\n0.564637 0.245824 0.985700 N\n0.064637 0.754176 0.514300 N\n0.435363 0.754176 0.014300 N\n0.816415 0.217389 0.913120 N\n0.683585 0.217389 0.413120 N\n0.183585 0.782611 0.086880 N\n0.316415 0.782611 0.586880 N\n0.706091 0.160705 0.826939 N\n0.793909 0.160705 0.326939 N\n0.293909 0.839295 0.173061 N\n0.206091 0.839295 0.673061 N\n0.654844 0.893452 0.232044 N\n0.845156 0.893452 0.732044 N\n0.345156 0.106548 0.767956 N\n0.154844 0.106548 0.267956 N\n0.553796 0.664556 0.291967 N\n0.946204 0.664556 0.791967 N\n0.446204 0.335444 0.708033 N\n0.053796 0.335444 0.208033 N\n0.938147 0.963578 0.315773 O\n0.561853 0.963578 0.815773 O\n0.061853 0.036422 0.684227 O\n0.438147 0.036422 0.184227 O\n0.856240 0.889983 0.203343 O\n0.643760 0.889983 0.703343 O\n0.143760 0.110017 0.796657 O\n0.356240 0.110017 0.296657 O\n0.933280 0.178842 0.101372 O\n0.566720 0.178842 0.601372 O\n0.066720 0.821158 0.898628 O\n0.433280 0.821158 0.398628 O\n0.020928 0.904620 0.195313 O\n0.479072 0.904620 0.695313 O\n0.979072 0.095380 0.804687 O\n0.520928 0.095380 0.304687 O\n0.959537 0.748115 0.096235 O\n0.540463 0.748115 0.596235 O\n0.040463 0.251885 0.903765 O\n0.459537 0.251885 0.403765 O\n0.802954 0.544638 0.118768 O\n0.697046 0.544638 0.618768 O\n0.197046 0.455362 0.881232 O\n0.302954 0.455362 0.381232 O\n0.865645 0.497792 0.331889 O\n0.634355 0.497792 0.831889 O\n0.134355 0.502208 0.668111 O\n0.365645 0.502208 0.168111 O\n0.765544 0.929940 0.003192 O\n0.734456 0.929940 0.503192 O\n0.234456 0.070060 0.996808 O\n0.265544 0.070060 0.496808 O\n0.696448 0.653391 0.238856 O\n0.803552 0.653391 0.738856 O\n0.303552 0.346609 0.761144 O\n0.196448 0.346609 0.261144 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-S",
"density": 1.5805897757893947,
"density_atomic": 0.10307867356294384,
"volume": 1591.017756935485,
"volume_molar": 5.8422761487347294,
"formula_full": "Mg4 H72 C16 S4 N32 O36",
"formula_reduced": "MgH18C4SN8O9",
"formula_anonymous": "ABC4D8E9F18",
"energy": -1024.65354974,
"energy_per_atom": -6.247887498414634,
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"is_stable": null,
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"energy_uncorrected": -988.36954974,
"band_gap": 5.0242,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:39:35.357000Z",
"spacegroup": 14
},
{
"id": "mp-1210735",
"created_at": "2022-09-04T14:42:05.714904Z",
"structure_string": "Mg1 H8 C6 S2 N2 O8\n1.0\n5.121768 0.024541 0.583213\n2.182880 7.091969 0.638615\n0.220773 -0.066326 8.225368\nMg H C S N O\n1 8 6 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.260153 0.195829 0.770109 H\n0.739847 0.804171 0.229891 H\n0.512664 0.992631 0.180519 H\n0.487336 0.007369 0.819481 H\n0.238842 0.630646 0.096635 H\n0.761158 0.369354 0.903365 H\n0.461476 0.703396 0.981111 H\n0.538524 0.296604 0.018889 H\n0.480125 0.416486 0.538461 C\n0.519875 0.583514 0.461539 C\n0.108993 0.298458 0.206264 C\n0.891007 0.701542 0.793736 C\n0.137590 0.617512 0.674913 C\n0.862410 0.382488 0.325087 C\n0.727818 0.225707 0.453298 S\n0.272182 0.774293 0.546702 S\n0.264124 0.435187 0.657476 N\n0.735876 0.564813 0.342524 N\n0.280028 0.748010 0.050158 O\n0.719972 0.251990 0.949842 O\n0.286406 0.065166 0.815920 O\n0.713594 0.934834 0.184080 O\n0.246516 0.402896 0.136062 O\n0.753484 0.597104 0.863938 O\n0.164102 0.121296 0.187634 O\n0.835898 0.878704 0.812366 O\n",
"nsites": 27,
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"elements": [
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],
"chemical_system": "C-H-Mg-N-O-S",
"density": 1.8113025347853524,
"density_atomic": 0.09073931989252064,
"volume": 297.55567963239196,
"volume_molar": 6.636748839569369,
"formula_full": "Mg1 H8 C6 S2 N2 O8",
"formula_reduced": "MgH8C6S2(NO4)2",
"formula_anonymous": "AB2C2D6E8F8",
"energy": -177.93132347,
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"updated_at": "2021-11-28T01:35:34.436000Z",
"spacegroup": 2
},
{
"id": "mp-707907",
"created_at": "2022-09-04T14:48:09.560974Z",
"structure_string": "Mg2 H48 C12 N24 Cl4 O24\n1.0\n7.437713 0.000000 0.000000\n0.000000 10.569589 0.000000\n0.000000 7.651547 14.521545\nMg H C N Cl O\n2 48 12 24 4 24\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.814331 0.670417 0.744160 H\n0.685669 0.670417 0.244160 H\n0.185669 0.329583 0.255840 H\n0.314331 0.329583 0.755840 H\n0.617290 0.743113 0.682263 H\n0.882710 0.743113 0.182263 H\n0.382710 0.256887 0.317737 H\n0.117290 0.256887 0.817737 H\n0.093526 0.774727 0.683635 H\n0.406474 0.774727 0.183635 H\n0.906474 0.225273 0.316365 H\n0.593526 0.225273 0.816365 H\n0.100648 0.926150 0.574384 H\n0.399352 0.926150 0.074384 H\n0.899352 0.073850 0.425616 H\n0.600648 0.073850 0.925616 H\n0.120664 0.692856 0.460827 H\n0.379336 0.692856 0.960827 H\n0.879336 0.307144 0.539173 H\n0.620664 0.307144 0.039173 H\n0.173106 0.861206 0.452581 H\n0.326894 0.861206 0.952581 H\n0.826894 0.138794 0.547419 H\n0.673106 0.138794 0.047419 H\n0.294673 0.501191 0.553371 H\n0.205327 0.501191 0.053371 H\n0.705327 0.498809 0.446629 H\n0.794673 0.498809 0.946629 H\n0.478248 0.517261 0.615619 H\n0.021752 0.517261 0.115619 H\n0.521752 0.482739 0.384381 H\n0.978248 0.482739 0.884381 H\n0.176977 0.226629 0.636839 H\n0.323023 0.226629 0.136839 H\n0.823023 0.773371 0.363161 H\n0.676977 0.773371 0.863161 H\n0.295421 0.237244 0.542706 H\n0.204579 0.237244 0.042706 H\n0.704579 0.762756 0.457294 H\n0.795421 0.762756 0.957294 H\n0.195499 0.017421 0.779702 H\n0.304501 0.017421 0.279702 H\n0.804501 0.982579 0.220298 H\n0.695499 0.982579 0.720298 H\n0.326603 0.873696 0.787477 H\n0.173397 0.873696 0.287477 H\n0.673397 0.126304 0.212523 H\n0.826603 0.126304 0.712523 H\n0.848726 0.849027 0.618531 C\n0.651274 0.849027 0.118531 C\n0.151274 0.150973 0.381469 C\n0.348726 0.150973 0.881469 C\n0.337320 0.701793 0.537762 C\n0.162680 0.701793 0.037762 C\n0.662680 0.298207 0.462238 C\n0.837320 0.298207 0.962238 C\n0.332167 0.048474 0.661405 C\n0.167833 0.048474 0.161405 C\n0.667833 0.951526 0.338595 C\n0.832167 0.951526 0.838595 C\n0.753005 0.746372 0.687513 N\n0.746995 0.746372 0.187513 N\n0.246995 0.253628 0.312487 N\n0.253005 0.253628 0.812487 N\n0.027766 0.851785 0.627999 N\n0.472234 0.851785 0.127999 N\n0.972234 0.148215 0.372001 N\n0.527766 0.148215 0.872001 N\n0.202461 0.755875 0.476001 N\n0.297539 0.755875 0.976001 N\n0.797539 0.244125 0.523999 N\n0.702461 0.244125 0.023999 N\n0.362550 0.558154 0.579032 N\n0.137450 0.558154 0.079032 N\n0.637450 0.441846 0.420968 N\n0.862550 0.441846 0.920968 N\n0.263759 0.181122 0.610491 N\n0.236241 0.181122 0.110491 N\n0.736241 0.818878 0.389509 N\n0.763759 0.818878 0.889509 N\n0.285129 0.977270 0.751262 N\n0.214871 0.977270 0.251262 N\n0.714871 0.022730 0.248738 N\n0.785129 0.022730 0.748738 N\n0.143634 0.545625 0.343450 Cl\n0.356366 0.545625 0.843450 Cl\n0.856366 0.454375 0.656550 Cl\n0.643634 0.454375 0.156550 Cl\n0.036705 0.674125 0.333014 O\n0.463295 0.674125 0.833014 O\n0.963295 0.325875 0.666986 O\n0.536705 0.325875 0.166986 O\n0.175190 0.454267 0.444514 O\n0.324810 0.454267 0.944514 O\n0.824810 0.545733 0.555486 O\n0.675190 0.545733 0.055486 O\n0.324271 0.599859 0.298090 O\n0.175729 0.599859 0.798090 O\n0.675729 0.400141 0.701910 O\n0.824271 0.400141 0.201910 O\n0.770382 0.944829 0.546536 O\n0.729618 0.944829 0.046536 O\n0.229618 0.055171 0.453464 O\n0.270382 0.055171 0.953464 O\n0.436936 0.781366 0.557493 O\n0.063064 0.781366 0.057493 O\n0.563064 0.218634 0.442507 O\n0.936936 0.218634 0.942507 O\n0.438371 0.990978 0.627665 O\n0.061629 0.990978 0.127665 O\n0.561629 0.009022 0.372335 O\n0.938371 0.009022 0.872335 O\n",
"nsites": 114,
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"elements": [
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mg-N-O",
"density": 1.6045193089136103,
"density_atomic": 0.09986067795174952,
"volume": 1141.5904872494687,
"volume_molar": 6.030542635520426,
"formula_full": "Mg2 H48 C12 N24 Cl4 O24",
"formula_reduced": "MgH24C6N12(ClO6)2",
"formula_anonymous": "AB2C6D12E12F24",
"energy": -691.09774229,
"energy_per_atom": -6.062260897280702,
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"energy_uncorrected": -665.94574229,
"band_gap": 5.1989,
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"updated_at": "2021-11-28T01:38:31.672000Z",
"spacegroup": 14
},
{
"id": "mp-707720",
"created_at": "2022-09-04T14:41:46.924764Z",
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0.558659 H\n0.063495 0.633138 0.941341 H\n0.515002 0.570059 0.379284 H\n0.015002 0.429941 0.120716 H\n0.484998 0.429941 0.620716 H\n0.984998 0.570059 0.879284 H\n0.989841 0.281277 0.760053 H\n0.489841 0.718723 0.739947 H\n0.010159 0.718723 0.239947 H\n0.510159 0.281277 0.260053 H\n0.107824 0.125334 0.761675 H\n0.607824 0.874666 0.738325 H\n0.892176 0.874666 0.238325 H\n0.392176 0.125334 0.261675 H\n0.543926 0.126424 0.747441 H\n0.043926 0.873576 0.752559 H\n0.456074 0.873576 0.252559 H\n0.956074 0.126424 0.247441 H\n0.660454 0.281221 0.757772 H\n0.160454 0.718779 0.742228 H\n0.339546 0.718779 0.242228 H\n0.839546 0.281221 0.257772 H\n0.779467 0.842436 0.914597 C\n0.279467 0.157564 0.585403 C\n0.220533 0.157564 0.085403 C\n0.720533 0.842436 0.414597 C\n0.705025 0.930809 0.092273 C\n0.205025 0.069191 0.407727 C\n0.294975 0.069191 0.907727 C\n0.794975 0.930809 0.592273 C\n0.200558 0.742185 0.045951 C\n0.700558 0.257815 0.454049 C\n0.799442 0.257815 0.954049 C\n0.299442 0.742185 0.545951 C\n0.232236 0.554866 0.393842 C\n0.732236 0.445134 0.106158 C\n0.767764 0.445134 0.606158 C\n0.267764 0.554866 0.893842 C\n0.825897 0.109480 0.755962 C\n0.325897 0.890520 0.744038 C\n0.174103 0.890520 0.244038 C\n0.674103 0.109480 0.255962 C\n0.773733 0.521685 0.801563 Br\n0.273733 0.478315 0.698437 Br\n0.226267 0.478315 0.198437 Br\n0.726267 0.521685 0.301563 Br\n0.724591 0.745313 0.953741 N\n0.224591 0.254687 0.546259 N\n0.275409 0.254687 0.046259 N\n0.775409 0.745313 0.453741 N\n0.721275 0.829975 0.861066 N\n0.221275 0.170025 0.638934 N\n0.278725 0.170025 0.138934 N\n0.778725 0.829975 0.361066 N\n0.634484 0.836964 0.130392 N\n0.134484 0.163036 0.369608 N\n0.365516 0.163036 0.869608 N\n0.865516 0.836964 0.630392 N\n0.676598 0.063442 0.099981 N\n0.176598 0.936558 0.400019 N\n0.323402 0.936558 0.900019 N\n0.823402 0.063442 0.599981 N\n0.290623 0.624510 0.038860 N\n0.790623 0.375490 0.461140 N\n0.709377 0.375490 0.961140 N\n0.209377 0.624510 0.538860 N\n0.139739 0.762691 0.097810 N\n0.639739 0.237309 0.402190 N\n0.860261 0.237309 0.902190 N\n0.360261 0.762691 0.597810 N\n0.204023 0.493025 0.345028 N\n0.704023 0.506975 0.154972 N\n0.795977 0.506975 0.654972 N\n0.295977 0.493025 0.845028 N\n0.410217 0.581193 0.407301 N\n0.910217 0.418807 0.092699 N\n0.589783 0.418807 0.592699 N\n0.089783 0.581193 0.907301 N\n0.985597 0.178221 0.763501 N\n0.485597 0.821779 0.736499 N\n0.014403 0.821779 0.236499 N\n0.514403 0.178221 0.263501 N\n0.664396 0.179502 0.753149 N\n0.164396 0.820498 0.746851 N\n0.335604 0.820498 0.246851 N\n0.835604 0.179502 0.253149 N\n0.879126 0.941712 0.926754 O\n0.379126 0.058288 0.573246 O\n0.120874 0.058288 0.073246 O\n0.620874 0.941712 0.426754 O\n0.798004 0.893437 0.050954 O\n0.298004 0.106563 0.449046 O\n0.201996 0.106563 0.949046 O\n0.701996 0.893437 0.550954 O\n0.171638 0.827880 0.004725 O\n0.671638 0.172120 0.495275 O\n0.828362 0.172120 0.995275 O\n0.328362 0.827880 0.504725 O\n0.097571 0.578228 0.425198 O\n0.597571 0.421772 0.074802 O\n0.902429 0.421772 0.574802 O\n0.402429 0.578228 0.925198 O\n0.827729 0.980888 0.752615 O\n0.327729 0.019112 0.747385 O\n0.172271 0.019112 0.247385 O\n0.672271 0.980888 0.252615 O\n",
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{
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{
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},
{
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{
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{
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{
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}