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{
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{
"id": "mp-767223",
"created_at": "2022-09-04T14:40:00.809845Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n5.164013 0.000000 0.000000\n-2.037037 7.046348 0.000000\n-1.635453 -2.882040 9.744025\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.859064 0.601069 0.780745 Li\n0.140936 0.398931 0.219255 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.756770 0.754696 0.251348 Cr\n0.243230 0.245304 0.748652 Cr\n0.875658 0.200398 0.440080 P\n0.382208 0.698346 0.944687 P\n0.617792 0.301654 0.055313 P\n0.124342 0.799602 0.559920 P\n0.693686 0.341191 0.430609 O\n0.436160 0.687162 0.091733 O\n0.209934 0.844185 0.930973 O\n0.697567 0.001320 0.339763 O\n0.342558 0.226397 0.101738 O\n0.942958 0.200178 0.589539 O\n0.186361 0.503873 0.839569 O\n0.859521 0.706541 0.609834 O\n0.140479 0.293459 0.390166 O\n0.813639 0.496127 0.160431 O\n0.057042 0.799822 0.410461 O\n0.657442 0.773603 0.898262 O\n0.302433 0.998680 0.660237 O\n0.790066 0.155815 0.069027 O\n0.563840 0.312838 0.908267 O\n0.306314 0.658809 0.569391 O\n0.481286 0.600322 0.336130 F\n0.982687 0.100813 0.841658 F\n0.017313 0.899187 0.158342 F\n0.518714 0.399678 0.663870 F\n",
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
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"updated_at": "2021-11-28T01:34:46.569000Z",
"spacegroup": 2
},
{
"id": "mp-1234239",
"created_at": "2022-09-04T14:39:46.194004Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.803197 0.052335 0.049903\n4.324145 -7.561822 -0.004436\n4.313744 -2.542812 -7.139757\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.230526 0.257225 0.255603 Mg\n0.059231 0.647235 0.647054 Fe\n0.449261 0.848848 0.850340 Fe\n0.877433 0.374040 0.374871 Fe\n0.043437 0.990862 0.983505 Co\n0.478992 0.507613 0.509420 Co\n0.620040 0.126284 0.126253 Sb\n0.245743 0.252960 0.553550 P\n0.244494 0.947692 0.252991 P\n0.244243 0.555655 0.947978 P\n0.751758 0.465138 0.037013 P\n0.749396 0.037730 0.746496 P\n0.747781 0.746185 0.467439 P\n0.076985 0.115472 0.300320 O\n0.076617 0.508032 0.115370 O\n0.076887 0.301679 0.505429 O\n0.243877 0.086111 0.741218 O\n0.412304 0.205654 0.379598 O\n0.262863 0.413162 0.568666 O\n0.242406 0.927833 0.086679 O\n0.261231 0.756372 0.413890 O\n0.583624 0.592650 0.971749 O\n0.259568 0.570429 0.756899 O\n0.805245 0.255292 0.042465 O\n0.581835 0.972267 0.851781 O\n0.412881 0.001969 0.205339 O\n0.244519 0.742677 0.927747 O\n0.701951 0.452959 0.237800 O\n0.411936 0.379359 0.002188 O\n0.698085 0.239863 0.608019 O\n0.804313 0.042526 0.897037 O\n0.695712 0.607019 0.456192 O\n0.581348 0.851238 0.594522 O\n0.801503 0.895929 0.258413 O\n0.922855 0.659334 0.516931 O\n0.925914 0.514328 0.898906 O\n0.923204 0.900382 0.660323 O\n",
"nsites": 37,
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"elements": [
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],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.4793352311138106,
"density_atomic": 0.07742603931656133,
"volume": 477.8754063438932,
"volume_molar": 7.777926926338167,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.05120357,
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"updated_at": "2021-11-28T01:34:23.993000Z",
"spacegroup": 146
},
{
"id": "mp-756846",
"created_at": "2022-09-04T14:39:58.173021Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n8.654639 0.119647 -0.002769\n0.471573 5.005137 0.000824\n-0.002128 0.001262 6.455242\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.111152 0.791866 0.250113 Li\n0.270399 0.275363 0.018274 Li\n0.270558 0.275194 0.481345 Li\n0.728273 0.723593 0.521370 Li\n0.728547 0.723391 0.979322 Li\n0.894540 0.204063 0.750095 Li\n0.667250 0.199408 0.249988 Cr\n0.332227 0.794002 0.749991 Fe\n0.408956 0.735607 0.249876 P\n0.587998 0.271068 0.749946 P\n0.038481 0.675841 0.750124 C\n0.964177 0.316849 0.249988 C\n0.063019 0.924607 0.749825 O\n0.099809 0.405091 0.250084 O\n0.159925 0.495630 0.750258 O\n0.309353 0.851775 0.062148 O\n0.309162 0.851276 0.437399 O\n0.424973 0.177607 0.749575 O\n0.417958 0.426195 0.249729 O\n0.572457 0.583857 0.750083 O\n0.574583 0.823822 0.250268 O\n0.690813 0.159393 0.936241 O\n0.690958 0.159865 0.563823 O\n0.836760 0.486244 0.249891 O\n0.898627 0.602867 0.750256 O\n0.949047 0.065529 0.249986 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "C-Cr-Fe-Li-O-P",
"density": 2.7319563934130304,
"density_atomic": 0.09310264163691036,
"volume": 279.2616787544764,
"volume_molar": 6.468281301282148,
"formula_full": "Li6 Cr1 Fe1 P2 C2 O14",
"formula_reduced": "Li6CrFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -189.67397925,
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"updated_at": "2021-11-28T01:34:43.266000Z",
"spacegroup": 6
},
{
"id": "mp-708992",
"created_at": "2022-09-04T14:40:01.005801Z",
"structure_string": "Al2 H40 C4 S4 N2 O28\n1.0\n10.764370 0.000000 0.000000\n0.000000 6.474398 0.000000\n0.000000 4.595214 11.176014\nAl H C S N O\n2 40 4 4 2 28\ndirect\n0.748264 0.505701 0.492742 Al\n0.251736 0.505701 0.992742 Al\n0.695391 0.100177 0.083906 H\n0.304609 0.100177 0.583906 H\n0.848743 0.033892 0.087772 H\n0.151257 0.033892 0.587772 H\n0.720983 0.691478 0.645663 H\n0.279017 0.691478 0.145663 H\n0.597177 0.536082 0.657950 H\n0.402823 0.536082 0.157950 H\n0.781111 0.329979 0.334469 H\n0.218889 0.329979 0.834469 H\n0.897171 0.501565 0.318860 H\n0.102829 0.501565 0.818860 H\n0.730560 0.081045 0.613695 H\n0.269440 0.081045 0.113695 H\n0.591868 0.191214 0.590339 H\n0.408132 0.191214 0.090339 H\n0.772031 0.931046 0.373611 H\n0.227969 0.931046 0.873611 H\n0.908782 0.811904 0.400852 H\n0.091218 0.811904 0.900852 H\n0.561392 0.747302 0.381567 H\n0.438608 0.747302 0.881567 H\n0.569461 0.520132 0.348384 H\n0.430539 0.520132 0.848384 H\n0.935742 0.266715 0.609374 H\n0.064258 0.266715 0.109374 H\n0.927523 0.495393 0.639073 H\n0.072477 0.495393 0.139073 H\n0.813889 0.361937 0.916545 H\n0.186111 0.361937 0.416545 H\n0.687159 0.228573 0.872088 H\n0.312841 0.228573 0.372088 H\n0.842138 0.132559 0.869709 H\n0.157862 0.132559 0.369709 H\n0.641406 0.824628 0.005349 H\n0.358594 0.824628 0.505349 H\n0.802625 0.757391 0.004340 H\n0.197375 0.757391 0.504340 H\n0.723805 0.703997 0.145006 H\n0.276195 0.703997 0.645006 H\n0.778037 0.203832 0.916017 C\n0.221963 0.203832 0.416017 C\n0.730641 0.814214 0.050284 C\n0.269359 0.814214 0.550284 C\n0.427632 0.182319 0.757485 S\n0.572368 0.182319 0.257485 S\n0.934699 0.831969 0.729954 S\n0.065301 0.831969 0.229954 S\n0.764871 0.042605 0.042149 N\n0.235129 0.042605 0.542149 N\n0.672211 0.601898 0.608766 O\n0.327789 0.601898 0.108766 O\n0.825837 0.423110 0.372020 O\n0.174163 0.423110 0.872020 O\n0.680572 0.212897 0.560789 O\n0.319428 0.212897 0.060789 O\n0.818518 0.795487 0.426797 O\n0.181482 0.795487 0.926797 O\n0.600112 0.594011 0.402547 O\n0.399888 0.594011 0.902547 O\n0.894060 0.417156 0.588005 O\n0.105940 0.417156 0.088005 O\n0.289003 0.170903 0.778185 O\n0.710997 0.170903 0.278185 O\n0.449532 0.172493 0.637328 O\n0.550468 0.172493 0.137328 O\n0.476438 0.400036 0.756405 O\n0.523562 0.400036 0.256405 O\n0.489084 0.993108 0.852665 O\n0.510916 0.993108 0.352665 O\n0.798922 0.847357 0.701017 O\n0.201078 0.847357 0.201017 O\n0.987466 0.623048 0.722252 O\n0.012534 0.623048 0.222252 O\n0.952651 0.826638 0.852392 O\n0.047349 0.826638 0.352392 O\n0.999498 0.030510 0.640549 O\n0.000502 0.030510 0.140549 O\n",
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"volume": 778.8878828367482,
"volume_molar": 5.863215583376606,
"formula_full": "Al2 H40 C4 S4 N2 O28",
"formula_reduced": "AlH20C2S2NO14",
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"energy": -455.85566188,
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"updated_at": "2021-11-28T01:34:44.365000Z",
"spacegroup": 7
},
{
"id": "mp-1198926",
"created_at": "2022-09-04T14:39:58.391942Z",
"structure_string": "Re8 H96 C24 S24 N48 Cl48\n1.0\n11.362463 0.000000 0.000000\n-0.000000 16.101656 0.000000\n0.000000 0.000000 20.513876\nRe H C S N Cl\n8 96 24 24 48 48\ndirect\n0.697341 0.158412 0.386195 Re\n0.197341 0.341588 0.613805 Re\n0.302659 0.658412 0.113805 Re\n0.802659 0.841588 0.886195 Re\n0.302659 0.841588 0.613805 Re\n0.802659 0.658412 0.386195 Re\n0.697341 0.341588 0.886195 Re\n0.197341 0.158412 0.113805 Re\n0.560739 0.389321 0.296352 H\n0.060739 0.110679 0.703648 H\n0.439261 0.889321 0.203648 H\n0.939261 0.610679 0.796352 H\n0.439261 0.610679 0.703648 H\n0.939261 0.889321 0.296352 H\n0.560739 0.110679 0.796352 H\n0.060739 0.389321 0.203648 H\n0.663865 0.322422 0.259010 H\n0.163865 0.177578 0.740990 H\n0.336135 0.822422 0.240990 H\n0.836135 0.677578 0.759010 H\n0.336135 0.677578 0.740990 H\n0.836135 0.822422 0.259010 H\n0.663865 0.177578 0.759010 H\n0.163865 0.322422 0.240990 H\n0.440892 0.472467 0.236615 H\n0.940892 0.027533 0.763385 H\n0.559108 0.972467 0.263385 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{
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{
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},
{
"id": "mp-707720",
"created_at": "2022-09-04T14:41:46.924764Z",
"structure_string": "Mg2 H80 C20 Br4 N40 O20\n1.0\n7.201742 0.000000 0.000000\n0.000000 9.871485 0.000000\n0.000000 1.636671 24.000630\nMg H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.738713 0.771170 0.993996 H\n0.238713 0.228830 0.506004 H\n0.261287 0.228830 0.006004 H\n0.761287 0.771170 0.493996 H\n0.620659 0.679658 0.944655 H\n0.120659 0.320342 0.555345 H\n0.379341 0.320342 0.055345 H\n0.879341 0.679658 0.444655 H\n0.696945 0.733606 0.849219 H\n0.196945 0.266394 0.650781 H\n0.303055 0.266394 0.150781 H\n0.803055 0.733606 0.349219 H\n0.782979 0.892504 0.830812 H\n0.282979 0.107496 0.669188 H\n0.217021 0.107496 0.169188 H\n0.717021 0.892504 0.330812 H\n0.669277 0.737798 0.128116 H\n0.169277 0.262202 0.371884 H\n0.330723 0.262202 0.871884 H\n0.830723 0.737798 0.628116 H\n0.572810 0.863885 0.165956 H\n0.072810 0.136115 0.334044 H\n0.427190 0.136115 0.834044 H\n0.927190 0.863885 0.665956 H\n0.578490 0.092244 0.127248 H\n0.078490 0.907756 0.372752 H\n0.421510 0.907756 0.872752 H\n0.921510 0.092244 0.627248 H\n0.708758 0.130004 0.066890 H\n0.208758 0.869996 0.433110 H\n0.291242 0.869996 0.933110 H\n0.791242 0.130004 0.566890 H\n0.338347 0.601998 0.000335 H\n0.838347 0.398002 0.499665 H\n0.661653 0.398002 0.999665 H\n0.161653 0.601998 0.500335 H\n0.343490 0.570490 0.072466 H\n0.843490 0.429510 0.427534 H\n0.656510 0.429510 0.927534 H\n0.156510 0.570490 0.572466 H\n0.077090 0.852365 0.103861 H\n0.577090 0.147635 0.396139 H\n0.922910 0.147635 0.896139 H\n0.422910 0.852365 0.603861 H\n0.145119 0.688059 0.129205 H\n0.645119 0.311941 0.370795 H\n0.854881 0.311941 0.870795 H\n0.354881 0.688059 0.629205 H\n0.305185 0.499348 0.315409 H\n0.805185 0.500652 0.184591 H\n0.694815 0.500652 0.684591 H\n0.194815 0.499348 0.815409 H\n0.071331 0.500492 0.329904 H\n0.571331 0.499508 0.170096 H\n0.928669 0.499508 0.670096 H\n0.428669 0.500492 0.829904 H\n0.436505 0.633138 0.441341 H\n0.936505 0.366862 0.058659 H\n0.563495 0.366862 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",
"nsites": 166,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mg-N-O",
"density": 1.527288268907696,
"density_atomic": 0.09728937142011834,
"volume": 1706.2501029344,
"volume_molar": 6.1899266817081,
"formula_full": "Mg2 H80 C20 Br4 N40 O20",
"formula_reduced": "MgH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1025.26757969,
"energy_per_atom": -6.176310721024096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -994.95157969,
"band_gap": 4.8406,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1381133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.528000Z",
"spacegroup": 14
},
{
"id": "mp-1199239",
"created_at": "2022-09-04T14:41:46.677268Z",
"structure_string": "Cu4 P8 H28 C8 N4 O24\n1.0\n7.505136 0.000000 0.000000\n0.000000 8.949067 0.000000\n0.000000 7.556166 11.257071\nCu P H C N O\n4 8 28 8 4 24\ndirect\n0.701809 0.022937 0.525410 Cu\n0.798191 0.022937 0.025410 Cu\n0.298191 0.977063 0.474590 Cu\n0.201809 0.977063 0.974590 Cu\n0.018232 0.998094 0.663368 P\n0.481768 0.998094 0.163368 P\n0.981768 0.001906 0.336632 P\n0.518232 0.001906 0.836632 P\n0.505736 0.374974 0.356972 P\n0.994264 0.374974 0.856972 P\n0.494264 0.625026 0.643028 P\n0.005736 0.625026 0.143028 P\n0.898896 0.288016 0.406208 H\n0.601104 0.288016 0.906208 H\n0.101104 0.711984 0.593792 H\n0.398896 0.711984 0.093792 H\n0.891559 0.963085 0.823985 H\n0.608441 0.963085 0.323985 H\n0.108441 0.036915 0.176015 H\n0.391559 0.036915 0.676015 H\n0.223228 0.492207 0.329222 H\n0.276772 0.492207 0.829222 H\n0.776772 0.507793 0.670778 H\n0.723228 0.507793 0.170778 H\n0.046645 0.326095 0.537905 H\n0.453355 0.326095 0.037905 H\n0.953355 0.673905 0.462095 H\n0.546645 0.673905 0.962095 H\n0.856211 0.253069 0.633255 H\n0.643789 0.253069 0.133255 H\n0.143789 0.746931 0.366745 H\n0.356211 0.746931 0.866745 H\n0.630369 0.398502 0.511366 H\n0.869631 0.398502 0.011366 H\n0.369631 0.601498 0.488634 H\n0.130369 0.601498 0.988634 H\n0.750248 0.537393 0.375316 H\n0.749752 0.537393 0.875316 H\n0.249752 0.462607 0.624684 H\n0.250248 0.462607 0.124684 H\n0.934294 0.231274 0.573722 C\n0.565706 0.231274 0.073722 C\n0.065706 0.768726 0.426278 C\n0.434294 0.768726 0.926278 C\n0.686507 0.405569 0.434066 C\n0.813493 0.405569 0.934066 C\n0.313493 0.594431 0.565934 C\n0.186507 0.594431 0.065934 C\n0.818115 0.257443 0.476706 N\n0.681885 0.257443 0.976706 N\n0.181885 0.742557 0.523294 N\n0.318115 0.742557 0.023294 N\n0.889267 0.887344 0.639310 O\n0.610733 0.887344 0.139310 O\n0.110733 0.112656 0.360690 O\n0.389267 0.112656 0.860690 O\n0.009301 0.939130 0.797488 O\n0.490699 0.939130 0.297488 O\n0.990699 0.060870 0.202512 O\n0.509301 0.060870 0.702512 O\n0.211740 0.985730 0.636287 O\n0.288260 0.985730 0.136287 O\n0.788260 0.014270 0.363713 O\n0.711740 0.014270 0.863713 O\n0.486234 0.163902 0.431394 O\n0.013766 0.163902 0.931394 O\n0.513766 0.836098 0.568606 O\n0.986234 0.836098 0.068606 O\n0.341050 0.460548 0.378601 O\n0.158950 0.460548 0.878601 O\n0.658950 0.539452 0.621399 O\n0.841050 0.539452 0.121399 O\n0.546740 0.459788 0.226698 O\n0.953260 0.459788 0.726698 O\n0.453260 0.540212 0.773302 O\n0.046740 0.540212 0.273302 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.3418792632852456,
"density_atomic": 0.10051985674273631,
"volume": 756.0695216121252,
"volume_molar": 5.990996162492211,
"formula_full": "Cu4 P8 H28 C8 N4 O24",
"formula_reduced": "CuP2H7C2NO6",
"formula_anonymous": "ABC2D2E6F7",
"energy": -469.54746335,
"energy_per_atom": -6.178256096710526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.61546335,
"band_gap": 0.1852999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9955733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.428000Z",
"spacegroup": 14
}
]
}