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{
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{
"id": "mp-761146",
"created_at": "2022-09-04T14:46:02.347758Z",
"structure_string": "K2 Li4 Mn2 P2 C2 O14\n1.0\n-0.048080 -0.000059 5.556841\n-0.000039 6.867109 -0.000093\n-8.830876 0.000083 0.286216\nK Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.220968 0.465905 0.771943 K\n0.778950 0.965909 0.228005 K\n0.205514 0.919490 0.800280 Li\n0.658599 0.069923 0.852089 Li\n0.341284 0.569912 0.147887 Li\n0.794394 0.419490 0.199688 Li\n0.778122 0.770032 0.623269 Mn\n0.221809 0.269998 0.376708 Mn\n0.716408 0.279056 0.569887 P\n0.283516 0.779061 0.430087 P\n0.716221 0.729973 0.943608 C\n0.283721 0.229990 0.056366 C\n0.346244 0.137048 0.934101 O\n0.936574 0.786590 0.916596 O\n0.553275 0.778303 0.845678 O\n0.803665 0.095761 0.658242 O\n0.782146 0.460854 0.663394 O\n0.161514 0.784953 0.593105 O\n0.439642 0.266171 0.557075 O\n0.560282 0.766227 0.442906 O\n0.838410 0.284946 0.406870 O\n0.217741 0.960832 0.336560 O\n0.196298 0.595733 0.341757 O\n0.446679 0.278286 0.154301 O\n0.063387 0.286654 0.083381 O\n0.653662 0.637038 0.065877 O\n",
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],
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"formula_full": "K2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "KLi2MnPCO7",
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},
{
"id": "mp-1200033",
"created_at": "2022-09-04T14:46:00.798852Z",
"structure_string": "Gd4 H8 C8 S4 N4 O36\n1.0\n8.841401 0.000000 0.000000\n0.000000 6.672091 0.000000\n0.000000 6.039819 14.205422\nGd H C S N O\n4 8 8 4 4 36\ndirect\n0.731203 0.327817 0.417247 Gd\n0.768797 0.327817 0.917247 Gd\n0.268797 0.672183 0.582753 Gd\n0.231203 0.672183 0.082753 Gd\n0.886557 0.197543 0.598707 H\n0.613443 0.197543 0.098707 H\n0.113443 0.802457 0.401293 H\n0.386557 0.802457 0.901293 H\n0.026861 0.249460 0.533046 H\n0.473139 0.249460 0.033046 H\n0.973139 0.750540 0.466954 H\n0.526861 0.750540 0.966954 H\n0.028955 0.607172 0.277414 C\n0.471045 0.607172 0.777414 C\n0.971045 0.392828 0.722586 C\n0.528955 0.392828 0.222586 C\n0.022955 0.341925 0.264691 C\n0.477045 0.341925 0.764691 C\n0.977045 0.658075 0.735309 C\n0.522955 0.658075 0.235309 C\n0.334657 0.265006 0.473992 S\n0.165343 0.265006 0.973992 S\n0.665343 0.734994 0.526008 S\n0.834658 0.734994 0.026008 S\n0.842641 0.045641 0.191981 N\n0.657359 0.045641 0.691981 N\n0.157359 0.954359 0.808019 N\n0.342641 0.954359 0.308019 N\n0.502717 0.266351 0.487925 O\n0.997283 0.266351 0.987925 O\n0.497283 0.733649 0.512075 O\n0.002717 0.733649 0.012075 O\n0.262144 0.423071 0.508808 O\n0.237856 0.423071 0.008808 O\n0.737856 0.576929 0.491192 O\n0.762144 0.576929 0.991192 O\n0.298754 0.322299 0.374719 O\n0.201246 0.322299 0.874719 O\n0.701246 0.677701 0.625281 O\n0.798754 0.677701 0.125281 O\n0.275501 0.045004 0.534939 O\n0.224499 0.045004 0.034939 O\n0.724499 0.954996 0.465061 O\n0.775501 0.954996 0.965061 O\n0.942736 0.604397 0.340195 O\n0.557264 0.604397 0.840195 O\n0.057264 0.395603 0.659805 O\n0.442736 0.395603 0.159805 O\n0.936579 0.220212 0.323963 O\n0.563421 0.220212 0.823963 O\n0.063421 0.779788 0.676037 O\n0.436579 0.779788 0.176037 O\n0.104061 0.347318 0.199603 O\n0.395939 0.347318 0.699603 O\n0.895939 0.652682 0.800397 O\n0.604061 0.652682 0.300397 O\n0.118646 0.729900 0.220925 O\n0.381354 0.729900 0.720925 O\n0.881354 0.270100 0.779075 O\n0.618646 0.270100 0.279075 O\n0.921089 0.202796 0.537828 O\n0.578911 0.202796 0.037828 O\n0.078911 0.797204 0.462172 O\n0.421089 0.797204 0.962172 O\n",
"nsites": 64,
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"elements": [
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"C",
"S",
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],
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"density": 2.9593219790318175,
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"volume": 837.9868221676903,
"volume_molar": 7.885116559560812,
"formula_full": "Gd4 H8 C8 S4 N4 O36",
"formula_reduced": "GdH2C2SNO9",
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"updated_at": "2021-11-28T01:37:16.227000Z",
"spacegroup": 14
},
{
"id": "mp-760186",
"created_at": "2022-09-04T14:40:43.258454Z",
"structure_string": "Li3 V3 Cr3 P6 H6 O30\n1.0\n-6.885951 0.000000 0.000000\n-0.080342 -7.440174 0.000000\n3.258781 1.626136 10.400803\nLi V Cr P H O\n3 3 3 6 6 30\ndirect\n0.249917 0.311668 0.159502 Li\n0.084199 0.352338 0.506380 Li\n0.750281 0.689094 0.839976 Li\n0.169837 0.332271 0.834592 V\n0.828274 0.665299 0.166868 V\n0.503160 0.999133 0.501225 V\n0.666019 0.331763 0.332976 Cr\n0.331770 0.669098 0.665292 Cr\n0.999633 0.998610 0.999694 Cr\n0.052875 0.072941 0.300358 P\n0.616382 0.257376 0.032448 P\n0.280368 0.593124 0.365104 P\n0.719324 0.405966 0.634777 P\n0.383776 0.741590 0.966415 P\n0.949092 0.924306 0.700041 P\n0.044207 0.671620 0.017239 H\n0.690579 0.000824 0.338890 H\n0.376534 0.337601 0.682308 H\n0.641786 0.665347 0.328708 H\n0.307359 0.998928 0.660207 H\n0.955161 0.328324 0.983421 H\n0.140099 0.076648 0.187659 O\n0.227748 0.088466 0.429565 O\n0.104959 0.579818 0.235587 O\n0.086212 0.100191 0.718157 O\n0.522979 0.270512 0.144027 O\n0.737467 0.087484 0.021439 O\n0.193120 0.588147 0.477546 O\n0.598976 0.086812 0.369152 O\n0.400336 0.420737 0.345860 O\n0.758793 0.429019 0.048009 O\n0.069542 0.252030 0.971701 O\n0.261722 0.413438 0.693864 O\n0.073079 0.756397 0.686391 O\n0.563002 0.745415 0.092908 O\n0.420552 0.764601 0.383978 O\n0.573739 0.238110 0.617920 O\n0.436970 0.255254 0.905496 O\n0.931565 0.244776 0.319396 O\n0.732826 0.579183 0.297496 O\n0.928927 0.747058 0.027521 O\n0.241955 0.569138 0.951148 O\n0.601634 0.580058 0.651537 O\n0.398159 0.912606 0.629396 O\n0.810244 0.395822 0.522732 O\n0.262163 0.911221 0.977881 O\n0.476022 0.726999 0.854118 O\n0.913912 0.900302 0.281595 O\n0.895003 0.419116 0.764437 O\n0.770942 0.920949 0.573624 O\n0.859220 0.924054 0.812462 O\n",
"nsites": 51,
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"elements": [
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"V",
"Cr",
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"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1209702912673003,
"density_atomic": 0.09570977279635934,
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"formula_full": "Li3 V3 Cr3 P6 H6 O30",
"formula_reduced": "LiVCrP2(HO5)2",
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"updated_at": "2021-11-28T01:35:08.900000Z",
"spacegroup": 1
},
{
"id": "mp-1178083",
"created_at": "2022-09-04T14:40:15.268219Z",
"structure_string": "Li12 Cr1 Ni3 P4 C4 O28\n1.0\n6.442190 0.000000 0.000000\n0.000000 8.435856 0.000000\n0.000000 0.821090 9.946810\nLi Cr Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.896568 0.618917 Li\n0.000000 0.904033 0.115851 Li\n0.229208 0.724491 0.875403 Li\n0.770792 0.724491 0.875403 Li\n0.227881 0.724889 0.375603 Li\n0.772119 0.724889 0.375603 Li\n0.730809 0.275506 0.628012 Li\n0.269191 0.275506 0.628012 Li\n0.729776 0.275198 0.122584 Li\n0.270224 0.275198 0.122584 Li\n0.500000 0.098621 0.883357 Li\n0.500000 0.097349 0.383519 Li\n0.000000 0.334524 0.392182 Cr\n0.500000 0.667241 0.604850 Ni\n0.500000 0.668832 0.102255 Ni\n0.000000 0.334221 0.897376 Ni\n0.000000 0.585848 0.642536 P\n0.000000 0.590717 0.136235 P\n0.500000 0.415260 0.860793 P\n0.500000 0.416534 0.359980 P\n0.500000 0.960468 0.649228 C\n0.500000 0.960915 0.149025 C\n0.000000 0.040798 0.850688 C\n0.000000 0.028869 0.351962 C\n0.500000 0.923753 0.525645 O\n0.000000 0.894566 0.820188 O\n0.500000 0.925533 0.025363 O\n0.500000 0.844597 0.744008 O\n0.000000 0.884213 0.317028 O\n0.500000 0.844202 0.243232 O\n0.187349 0.689787 0.590195 O\n0.812651 0.689787 0.590195 O\n0.187942 0.692243 0.081597 O\n0.812058 0.692243 0.081597 O\n0.500000 0.581432 0.914372 O\n0.000000 0.564765 0.799725 O\n0.500000 0.581713 0.415479 O\n0.000000 0.577396 0.292354 O\n0.500000 0.437180 0.703667 O\n0.000000 0.419016 0.589769 O\n0.500000 0.439028 0.203243 O\n0.000000 0.419870 0.088285 O\n0.312709 0.310047 0.912174 O\n0.687291 0.310047 0.912174 O\n0.686251 0.310490 0.411523 O\n0.313749 0.310490 0.411523 O\n0.000000 0.157633 0.756294 O\n0.500000 0.107466 0.679705 O\n0.000000 0.146569 0.257701 O\n0.000000 0.077761 0.974435 O\n0.500000 0.107756 0.180433 O\n0.000000 0.059451 0.476140 O\n",
"nsites": 52,
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],
"chemical_system": "C-Cr-Li-Ni-O-P",
"density": 2.860798198603254,
"density_atomic": 0.09619596025730974,
"volume": 540.5632405031128,
"volume_molar": 6.2602844692143815,
"formula_full": "Li12 Cr1 Ni3 P4 C4 O28",
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"energy": -367.32306692,
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"updated_at": "2021-11-28T01:34:52.623000Z",
"spacegroup": 6
},
{
"id": "mp-1198806",
"created_at": "2022-09-04T14:45:35.558442Z",
"structure_string": "Na2 Mo6 H58 C16 Br8 O16\n1.0\n11.724960 0.000000 0.000000\n5.777355 10.231923 0.000000\n1.104963 2.843119 12.749323\nNa Mo H C Br O\n2 6 58 16 8 16\ndirect\n0.848214 0.239826 0.354436 Na\n0.151786 0.760174 0.645564 Na\n0.316074 0.132576 0.102936 Mo\n0.683926 0.867424 0.897064 Mo\n0.519244 0.799826 0.112209 Mo\n0.480756 0.200174 0.887791 Mo\n0.648468 0.996854 0.114074 Mo\n0.351532 0.003146 0.885926 Mo\n0.132239 0.143031 0.318039 H\n0.867761 0.856969 0.681961 H\n0.712211 0.117504 0.285439 H\n0.287789 0.882496 0.714561 H\n0.866842 0.068121 0.565444 H\n0.133158 0.931879 0.434556 H\n0.009943 0.230813 0.172764 H\n0.990057 0.769187 0.827236 H\n0.670756 0.530295 0.296080 H\n0.329244 0.469705 0.703920 H\n0.085917 0.435027 0.106543 H\n0.914083 0.564973 0.893457 H\n0.031159 0.413240 0.236961 H\n0.968841 0.586760 0.763039 H\n0.195144 0.384619 0.215118 H\n0.804856 0.615381 0.784882 H\n0.516842 0.520695 0.114999 H\n0.483158 0.479305 0.885001 H\n0.494180 0.474689 0.251359 H\n0.505820 0.525311 0.748641 H\n0.371988 0.628163 0.174181 H\n0.628012 0.371837 0.825819 H\n0.947302 0.960010 0.144306 H\n0.052698 0.039990 0.855694 H\n0.956141 0.914585 0.283974 H\n0.043859 0.085415 0.716026 H\n0.936720 0.814591 0.210497 H\n0.063280 0.185409 0.789503 H\n0.182521 0.085282 0.536149 H\n0.817479 0.914718 0.463851 H\n0.239390 0.168084 0.429791 H\n0.760610 0.831916 0.570209 H\n0.076210 0.255966 0.474448 H\n0.923790 0.744034 0.525552 H\n0.483410 0.261381 0.333183 H\n0.516590 0.738619 0.666817 H\n0.578261 0.107847 0.425091 H\n0.421739 0.892153 0.574909 H\n0.561735 0.260416 0.444914 H\n0.438265 0.739584 0.555086 H\n0.682313 0.331475 0.563686 H\n0.317687 0.668525 0.436314 H\n0.720414 0.184987 0.663675 H\n0.279586 0.815013 0.336325 H\n0.813357 0.269589 0.657178 H\n0.186643 0.730411 0.342822 H\n0.831683 0.390585 0.051587 H\n0.168317 0.609415 0.948413 H\n0.916358 0.227177 0.022278 H\n0.083642 0.772823 0.977722 H\n0.766713 0.278200 0.090733 H\n0.233287 0.721800 0.909267 H\n0.776250 0.633535 0.347019 H\n0.223750 0.366465 0.652981 H\n0.691972 0.591975 0.456987 H\n0.308028 0.408025 0.543013 H\n0.863521 0.486101 0.446111 H\n0.136479 0.513899 0.553889 H\n0.116007 0.373366 0.186883 C\n0.883993 0.626634 0.813117 C\n0.478889 0.560164 0.186724 C\n0.521111 0.439836 0.813276 C\n0.907893 0.918557 0.213521 C\n0.092107 0.081443 0.786479 C\n0.153861 0.158247 0.460931 C\n0.846139 0.841753 0.539069 C\n0.572378 0.204120 0.385026 C\n0.427622 0.795880 0.614974 C\n0.762710 0.240160 0.610070 C\n0.237290 0.759840 0.389930 C\n0.857489 0.284651 0.080968 C\n0.142511 0.715349 0.919032 C\n0.769728 0.549991 0.401259 C\n0.230272 0.450009 0.598741 C\n0.232098 0.961845 0.086809 Br\n0.767902 0.038155 0.913191 Br\n0.465796 0.960491 0.271485 Br\n0.534204 0.039509 0.728515 Br\n0.440981 0.274275 0.094548 Br\n0.559019 0.725725 0.905452 Br\n0.202418 0.281970 0.915375 Br\n0.797582 0.718030 0.084625 Br\n0.156778 0.235844 0.189938 O\n0.843222 0.764156 0.810062 O\n0.543626 0.625777 0.212403 O\n0.456374 0.374223 0.787597 O\n0.769695 0.997565 0.218090 O\n0.230305 0.002435 0.781910 O\n0.107337 0.112343 0.388938 O\n0.892663 0.887657 0.611062 O\n0.687547 0.186194 0.328780 O\n0.312453 0.813806 0.671220 O\n0.852348 0.159995 0.540997 O\n0.147652 0.840005 0.459003 O\n0.925147 0.230507 0.181096 O\n0.074853 0.769493 0.818904 O\n0.748118 0.470022 0.346676 O\n0.251882 0.529978 0.653324 O\n",
"nsites": 106,
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"elements": [
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],
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"volume": 1529.522101763413,
"volume_molar": 8.689620181462564,
"formula_full": "Na2 Mo6 H58 C16 Br8 O16",
"formula_reduced": "NaMo3H29C8(BrO2)4",
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"energy": -565.01824474,
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"spacegroup": 2
},
{
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"id": "mp-24180",
"created_at": "2022-09-04T14:45:00.595585Z",
"structure_string": "Rb4 H24 C8 S8 N4 O16\n1.0\n8.738561 0.000000 0.000000\n0.000000 7.976084 0.000000\n0.000000 3.701358 11.983101\nRb H C S N O\n4 24 8 8 4 16\ndirect\n0.029274 0.574493 0.208933 Rb\n0.529274 0.425507 0.291067 Rb\n0.970726 0.425507 0.791067 Rb\n0.470726 0.574493 0.708933 Rb\n0.205981 0.767869 0.910905 H\n0.705981 0.232131 0.589095 H\n0.794019 0.232131 0.089095 H\n0.294019 0.767869 0.410905 H\n0.206666 0.992122 0.825221 H\n0.706666 0.007878 0.674779 H\n0.793334 0.007878 0.174779 H\n0.293334 0.992122 0.325221 H\n0.151394 0.940808 0.970394 H\n0.651394 0.059192 0.529606 H\n0.848606 0.059192 0.029606 H\n0.348606 0.940808 0.470394 H\n0.898141 0.851748 0.546597 H\n0.398141 0.148252 0.953403 H\n0.101859 0.148252 0.453403 H\n0.601859 0.851748 0.046597 H\n0.595350 0.911146 0.896032 H\n0.095350 0.088854 0.603968 H\n0.404650 0.088854 0.103968 H\n0.904650 0.911146 0.396032 H\n0.476687 0.735387 0.979257 H\n0.976687 0.264613 0.520743 H\n0.523313 0.264613 0.020743 H\n0.023313 0.735387 0.479257 H\n0.913259 0.803599 0.473975 C\n0.849018 0.103737 0.104330 C\n0.650982 0.103737 0.604330 C\n0.150982 0.896263 0.895670 C\n0.586741 0.803599 0.973975 C\n0.086741 0.196401 0.526025 C\n0.413259 0.196401 0.026025 C\n0.349018 0.896263 0.395670 C\n0.732041 0.644896 0.978114 S\n0.232041 0.355104 0.521886 S\n0.267959 0.355104 0.021886 S\n0.767959 0.644896 0.478114 S\n0.541288 0.877584 0.355492 S\n0.041288 0.122416 0.144508 S\n0.458712 0.122416 0.644508 S\n0.958712 0.877584 0.855492 S\n0.104879 0.262302 0.032311 N\n0.395121 0.262302 0.532311 N\n0.895121 0.737698 0.967689 N\n0.604879 0.737698 0.467689 N\n0.228091 0.479130 0.409269 O\n0.385967 0.949862 0.664677 O\n0.114033 0.949862 0.164677 O\n0.614033 0.050138 0.335323 O\n0.698376 0.568215 0.887719 O\n0.198376 0.431785 0.612281 O\n0.301624 0.431785 0.112281 O\n0.801624 0.568215 0.387719 O\n0.728091 0.520870 0.090731 O\n0.885967 0.050138 0.835323 O\n0.271909 0.479130 0.909269 O\n0.771909 0.520870 0.590731 O\n0.040434 0.189066 0.241642 O\n0.959566 0.810934 0.758358 O\n0.459566 0.189066 0.741642 O\n0.540434 0.810934 0.258358 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Rb",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Rb-S",
"density": 2.049160645555354,
"density_atomic": 0.0766268747157411,
"volume": 835.216107108865,
"volume_molar": 7.859045253170033,
"formula_full": "Rb4 H24 C8 S8 N4 O16",
"formula_reduced": "RbH6C2S2NO4",
"formula_anonymous": "ABC2D2E4F6",
"energy": -359.24681974,
"energy_per_atom": -5.6132315584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.81081974,
"band_gap": 5.1913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.229000Z",
"spacegroup": 14
}
]
}