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{
"id": "mp-707786",
"created_at": "2022-09-04T14:46:16.332539Z",
"structure_string": "Ba4 H72 O40\n1.0\n10.908791 0.000000 0.000000\n0.000000 9.248124 0.000000\n0.000000 7.277870 13.135563\nBa H O\n4 72 40\ndirect\n0.722527 0.751819 0.722915 Ba\n0.777473 0.751819 0.222915 Ba\n0.277473 0.248181 0.277085 Ba\n0.222527 0.248181 0.777085 Ba\n0.030588 0.540694 0.079085 H\n0.469412 0.540694 0.579085 H\n0.969412 0.459306 0.920915 H\n0.530588 0.459306 0.420915 H\n0.139564 0.674397 0.918772 H\n0.360436 0.674397 0.418772 H\n0.860436 0.325603 0.081228 H\n0.639564 0.325603 0.581228 H\n0.627203 0.278260 0.932904 H\n0.872797 0.278260 0.432904 H\n0.372797 0.721740 0.067096 H\n0.127203 0.721740 0.567096 H\n0.513119 0.284904 0.090652 H\n0.986881 0.284904 0.590652 H\n0.486881 0.715096 0.909348 H\n0.013119 0.715096 0.409348 H\n0.915302 0.290383 0.947801 H\n0.584698 0.290383 0.447801 H\n0.084698 0.709617 0.052199 H\n0.415302 0.709617 0.552199 H\n0.524678 0.792330 0.882006 H\n0.975322 0.792330 0.382006 H\n0.475322 0.207670 0.117994 H\n0.024678 0.207670 0.617994 H\n0.429442 0.960927 0.896896 H\n0.070558 0.960927 0.396896 H\n0.570558 0.039073 0.103104 H\n0.929442 0.039073 0.603104 H\n0.268228 0.676498 0.870498 H\n0.231772 0.676498 0.370498 H\n0.731772 0.323502 0.129502 H\n0.768228 0.323502 0.629502 H\n0.631430 0.008605 0.870708 H\n0.868570 0.008605 0.370708 H\n0.368570 0.991395 0.129292 H\n0.131430 0.991395 0.629292 H\n0.763861 0.722920 0.963486 H\n0.736139 0.722920 0.463486 H\n0.236139 0.277080 0.036514 H\n0.263861 0.277080 0.536514 H\n0.071180 0.667991 0.586842 H\n0.428820 0.667991 0.086842 H\n0.928820 0.332009 0.413158 H\n0.571180 0.332009 0.913158 H\n0.705530 0.502737 0.621702 H\n0.794470 0.502737 0.121702 H\n0.294470 0.497263 0.378298 H\n0.205530 0.497263 0.878298 H\n0.498096 0.905590 0.374337 H\n0.001904 0.905590 0.874337 H\n0.501904 0.094410 0.625663 H\n0.998096 0.094410 0.125663 H\n0.291210 0.814810 0.609974 H\n0.208790 0.814810 0.109974 H\n0.708790 0.185190 0.390026 H\n0.791210 0.185190 0.890026 H\n0.315809 0.770525 0.663868 H\n0.184191 0.770525 0.163868 H\n0.684191 0.229475 0.336132 H\n0.815809 0.229475 0.836132 H\n0.885504 0.040278 0.406516 H\n0.614496 0.040278 0.906516 H\n0.114496 0.959722 0.593484 H\n0.385504 0.959722 0.093484 H\n0.593823 0.093730 0.700829 H\n0.906177 0.093730 0.200829 H\n0.406177 0.906270 0.299171 H\n0.093823 0.906270 0.799171 H\n0.301800 0.101100 0.622411 H\n0.198200 0.101100 0.122411 H\n0.698200 0.898900 0.377589 H\n0.801800 0.898900 0.877589 H\n0.178763 0.694880 0.853953 O\n0.321237 0.694880 0.353953 O\n0.821237 0.305120 0.146047 O\n0.678763 0.305120 0.646047 O\n0.115207 0.043406 0.407055 O\n0.384793 0.043406 0.907055 O\n0.884793 0.956594 0.592945 O\n0.615207 0.956594 0.092945 O\n0.460401 0.470611 0.732509 O\n0.039599 0.470611 0.232509 O\n0.539599 0.529389 0.267491 O\n0.960401 0.529389 0.767491 O\n0.268048 0.405115 0.903117 O\n0.231952 0.405115 0.403117 O\n0.731952 0.594885 0.096883 O\n0.768048 0.594885 0.596883 O\n0.370007 0.492875 0.915184 O\n0.129993 0.492875 0.415184 O\n0.629993 0.507125 0.084816 O\n0.870007 0.507125 0.584816 O\n0.790072 0.785629 0.890824 O\n0.709928 0.785629 0.390824 O\n0.209928 0.214371 0.109176 O\n0.290072 0.214371 0.609176 O\n0.452211 0.649051 0.520753 O\n0.047789 0.649051 0.020753 O\n0.547789 0.350949 0.479247 O\n0.952211 0.350949 0.979247 O\n0.487165 0.582588 0.757080 O\n0.012835 0.582588 0.257080 O\n0.512835 0.417412 0.242920 O\n0.987165 0.417412 0.742920 O\n0.536791 0.019170 0.692530 O\n0.963209 0.019170 0.192530 O\n0.463209 0.980830 0.307470 O\n0.036791 0.980830 0.807470 O\n0.757289 0.022018 0.577025 O\n0.742711 0.022018 0.077025 O\n0.242711 0.977982 0.422975 O\n0.257289 0.977982 0.922975 O\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 1.5811745929196401,
"density_atomic": 0.0875344549930348,
"volume": 1325.1924628905294,
"volume_molar": 6.8797375393257285,
"formula_full": "Ba4 H72 O40",
"formula_reduced": "Ba(H9O5)2",
"formula_anonymous": "AB10C18",
"energy": -543.7943436300001,
"energy_per_atom": -4.6878822726724145,
"energy_above_hull": null,
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"energy_uncorrected": -516.31434363,
"band_gap": 0.1445,
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"updated_at": "2021-11-28T01:37:29.315000Z",
"spacegroup": 14
},
{
"id": "mp-1194509",
"created_at": "2022-09-04T14:45:17.529688Z",
"structure_string": "K4 Sb2 H10 O12\n1.0\n5.241181 0.054213 1.206754\n0.419120 6.639249 0.654888\n0.167149 0.071784 9.242753\nK Sb H O\n4 2 10 12\ndirect\n0.772132 0.195645 0.932441 K\n0.227868 0.804355 0.067559 K\n0.672632 0.726822 0.424513 K\n0.327368 0.273178 0.575487 K\n0.958596 0.735056 0.726582 Sb\n0.041404 0.264944 0.273418 Sb\n0.353680 0.924288 0.735650 H\n0.646320 0.075712 0.264350 H\n0.791494 0.440860 0.623308 H\n0.208506 0.559140 0.376692 H\n0.365359 0.537836 0.785729 H\n0.634641 0.462164 0.214271 H\n0.789995 0.656929 0.006208 H\n0.210005 0.343071 0.993792 H\n0.784890 0.064007 0.592669 H\n0.215110 0.935993 0.407331 H\n0.155997 0.712269 0.522566 O\n0.844003 0.287731 0.477434 O\n0.734840 0.761984 0.934425 O\n0.265160 0.238016 0.065575 O\n0.165308 0.951481 0.772356 O\n0.834692 0.048519 0.227644 O\n0.720806 0.517227 0.714400 O\n0.279194 0.482773 0.285600 O\n0.702252 0.955703 0.669440 O\n0.297748 0.044297 0.330560 O\n0.179648 0.515595 0.823783 O\n0.820352 0.484405 0.176217 O\n",
"nsites": 28,
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"elements": [
"K",
"Sb",
"H",
"O"
],
"chemical_system": "H-K-O-Sb",
"density": 3.1250692301652787,
"density_atomic": 0.08753517780805088,
"volume": 319.87140143130836,
"volume_molar": 6.87968073042073,
"formula_full": "K4 Sb2 H10 O12",
"formula_reduced": "K2SbH5O6",
"formula_anonymous": "AB2C5D6",
"energy": -151.91959572,
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"updated_at": "2021-11-28T01:36:56.007000Z",
"spacegroup": 2
},
{
"id": "mp-26881",
"created_at": "2022-09-04T14:42:24.797547Z",
"structure_string": "Li6 Cr6 P6 O24\n1.0\n3.812307 -6.603110 0.000000\n3.812307 6.603110 0.000000\n0.000000 0.000000 9.530126\nLi Cr P O\n6 6 6 24\ndirect\n0.207094 0.959370 0.260187 Li\n0.040630 0.247725 0.260187 Li\n0.247725 0.040630 0.760187 Li\n0.752275 0.792906 0.260187 Li\n0.792906 0.752275 0.760187 Li\n0.959370 0.207094 0.760187 Li\n0.053012 0.583917 0.479018 Cr\n0.530905 0.946988 0.479018 Cr\n0.416083 0.469095 0.479018 Cr\n0.469095 0.416083 0.979018 Cr\n0.583917 0.053012 0.979018 Cr\n0.946988 0.530905 0.979018 Cr\n0.333333 0.666667 0.778000 P\n0.333333 0.666667 0.180984 P\n0.000000 0.000000 0.508952 P\n0.000000 0.000000 0.008952 P\n0.666667 0.333333 0.680984 P\n0.666667 0.333333 0.278000 P\n0.108609 0.886878 0.453580 O\n0.161416 0.703950 0.133441 O\n0.127406 0.492677 0.829079 O\n0.365271 0.872594 0.829079 O\n0.333333 0.666667 0.612892 O\n0.333333 0.666667 0.350475 O\n0.000000 0.000000 0.671767 O\n0.113122 0.221731 0.453580 O\n0.296050 0.457466 0.133441 O\n0.542534 0.838584 0.133441 O\n0.221731 0.113122 0.953580 O\n0.507323 0.634729 0.829079 O\n0.457466 0.296050 0.633441 O\n0.778269 0.891391 0.453580 O\n0.634729 0.507323 0.329079 O\n0.492677 0.127406 0.329079 O\n0.000000 0.000000 0.171767 O\n0.666667 0.333333 0.850475 O\n0.666667 0.333333 0.112892 O\n0.891391 0.778269 0.953580 O\n0.838584 0.542534 0.633441 O\n0.703950 0.161416 0.633441 O\n0.872594 0.365271 0.329079 O\n0.886878 0.108609 0.953580 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1959340530317237,
"density_atomic": 0.08753550739516737,
"volume": 479.80529558589984,
"volume_molar": 6.879654827170704,
"formula_full": "Li6 Cr6 P6 O24",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -326.78338408,
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"updated_at": "2021-11-28T01:35:46.926000Z",
"spacegroup": 159
},
{
"id": "mp-722315",
"created_at": "2022-09-04T14:41:28.361138Z",
"structure_string": "Zn4 H12 C4 N4 O12\n1.0\n5.239113 0.000000 0.000000\n0.000000 8.311279 0.000000\n0.000000 0.000000 9.444742\nZn H C N O\n4 12 4 4 12\ndirect\n0.254392 0.316859 0.381097 Zn\n0.754392 0.683141 0.618903 Zn\n0.754392 0.816859 0.118903 Zn\n0.254392 0.183141 0.881097 Zn\n0.124799 0.603386 0.150036 H\n0.624799 0.396614 0.849964 H\n0.624799 0.103386 0.349964 H\n0.124799 0.896614 0.650036 H\n0.993252 0.581773 0.992131 H\n0.493252 0.418227 0.007869 H\n0.493252 0.081773 0.507869 H\n0.993252 0.918227 0.492131 H\n0.189034 0.734925 0.025825 H\n0.689034 0.265075 0.974175 H\n0.689034 0.234925 0.474175 H\n0.189034 0.765075 0.525825 H\n0.985765 0.125185 0.150375 C\n0.485765 0.874815 0.849625 C\n0.485765 0.625185 0.349625 C\n0.985765 0.374815 0.650375 C\n0.043210 0.666263 0.066982 N\n0.543210 0.333737 0.933018 N\n0.543210 0.166263 0.433018 N\n0.043210 0.833737 0.566982 N\n0.990256 0.392784 0.512272 O\n0.490256 0.607216 0.487728 O\n0.490256 0.892784 0.987728 O\n0.990256 0.107216 0.012272 O\n0.069639 0.255480 0.206298 O\n0.569639 0.744520 0.793702 O\n0.569639 0.755480 0.293702 O\n0.069639 0.244520 0.706298 O\n0.383253 0.511585 0.274139 O\n0.883253 0.488415 0.725861 O\n0.883253 0.011585 0.225861 O\n0.383253 0.988415 0.774139 O\n",
"nsites": 36,
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"elements": [
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"C",
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],
"chemical_system": "C-H-N-O-Zn",
"density": 2.300652359419753,
"density_atomic": 0.08753601561699192,
"volume": 411.2592942031498,
"volume_molar": 6.879614884860056,
"formula_full": "Zn4 H12 C4 N4 O12",
"formula_reduced": "ZnH3CNO3",
"formula_anonymous": "ABCD3E3",
"energy": -220.40464917,
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"spacegroup": 33
},
{
"id": "mp-780484",
"created_at": "2022-09-04T14:44:59.008353Z",
"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.947753 0.000000 0.000000\n0.031403 8.998644 0.000000\n0.140945 0.731674 12.485395\nLi Mn P O\n20 8 12 48\ndirect\n0.481014 0.051266 0.653128 Li\n0.965901 0.085286 0.313551 Li\n0.274148 0.160404 0.229521 Li\n0.220412 0.198597 0.825743 Li\n0.720990 0.283742 0.660537 Li\n0.771547 0.335676 0.270052 Li\n0.468218 0.408322 0.190514 Li\n0.744610 0.416030 0.811883 Li\n0.032158 0.461743 0.826168 Li\n0.979196 0.531668 0.164286 Li\n0.249238 0.578008 0.188124 Li\n0.540668 0.596583 0.800320 Li\n0.227857 0.657555 0.733077 Li\n0.269445 0.665860 0.372572 Li\n0.797028 0.782464 0.151109 Li\n0.409329 0.845496 0.258110 Li\n0.722270 0.861276 0.760917 Li\n0.089070 0.942157 0.694736 Li\n0.760147 0.914540 0.303254 Li\n0.509464 0.040723 0.338071 Li\n0.960997 0.235298 0.092110 Mn\n0.441288 0.286293 0.419812 Mn\n0.051084 0.260076 0.604041 Mn\n0.530249 0.225901 0.902704 Mn\n0.476424 0.732119 0.068020 Mn\n0.961400 0.741990 0.408325 Mn\n0.551581 0.745139 0.587142 Mn\n0.035453 0.760885 0.905484 Mn\n0.749526 0.058688 0.509101 P\n0.619688 0.099416 0.155231 P\n0.900543 0.105567 0.840137 P\n0.116755 0.396230 0.346158 P\n0.401734 0.405359 0.671738 P\n0.249953 0.447642 0.995645 P\n0.756959 0.534143 0.003803 P\n0.592214 0.607354 0.329922 P\n0.881339 0.604084 0.660055 P\n0.086932 0.889755 0.165042 P\n0.378981 0.901335 0.844096 P\n0.253052 0.956098 0.488406 P\n0.140893 0.044961 0.553347 O\n0.114218 0.060962 0.155497 O\n0.311844 0.050145 0.384979 O\n0.401477 0.069259 0.807037 O\n0.618674 0.120535 0.437989 O\n0.618660 0.109287 0.034198 O\n0.776038 0.139709 0.200973 O\n0.025865 0.133001 0.752845 O\n0.750339 0.182031 0.805749 O\n0.832507 0.191003 0.552787 O\n0.495091 0.192796 0.208266 O\n0.961213 0.177967 0.939283 O\n0.993830 0.302766 0.295404 O\n0.462160 0.319434 0.576279 O\n0.275956 0.359312 0.297437 O\n0.308489 0.300501 0.954083 O\n0.127515 0.379746 0.467406 O\n0.243863 0.350853 0.706101 O\n0.523965 0.376188 0.759191 O\n0.119542 0.419321 0.079205 O\n0.806047 0.437169 0.105973 O\n0.603666 0.434369 0.338739 O\n0.896233 0.433571 0.696117 O\n0.635537 0.457509 0.939905 O\n0.370527 0.523800 0.064418 O\n0.089977 0.564408 0.307327 O\n0.396549 0.578114 0.652308 O\n0.199612 0.554952 0.900636 O\n0.891230 0.564878 0.926107 O\n0.471154 0.641516 0.239947 O\n0.744966 0.677495 0.298735 O\n0.879920 0.626497 0.538205 O\n0.697484 0.684401 0.043386 O\n0.725404 0.654129 0.705031 O\n0.521041 0.675842 0.429057 O\n0.010765 0.686440 0.713775 O\n0.018868 0.816696 0.067905 O\n0.504832 0.811083 0.790956 O\n0.180464 0.812913 0.448701 O\n0.232582 0.806545 0.197655 O\n0.963138 0.868170 0.254612 O\n0.222934 0.851758 0.803426 O\n0.380288 0.880371 0.966752 O\n0.386643 0.913711 0.561585 O\n0.590482 0.934833 0.204854 O\n0.685284 0.956988 0.604448 O\n0.879126 0.933864 0.852949 O\n0.850331 0.968141 0.433395 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Mn",
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8377493612306877,
"density_atomic": 0.08753653014682844,
"volume": 1005.2945878982656,
"volume_molar": 6.879574447260851,
"formula_full": "Li20 Mn8 P12 O48",
"formula_reduced": "Li5Mn2(PO4)3",
"formula_anonymous": "A2B3C5D12",
"energy": -641.39588357,
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"updated_at": "2021-11-28T01:36:47.339000Z",
"spacegroup": 1
},
{
"id": "mp-756341",
"created_at": "2022-09-04T14:47:08.624927Z",
"structure_string": "Cd2 Ni4 O8\n1.0\n0.000048 5.833698 0.000028\n2.916788 -2.916802 4.699452\n5.833681 0.000048 -0.000034\nCd Ni O\n2 4 8\ndirect\n0.999996 0.000003 0.999994 Cd\n0.750005 0.500002 0.750003 Cd\n0.374987 0.249992 0.374997 Ni\n0.875012 0.250009 0.374979 Ni\n0.374986 0.749994 0.375025 Ni\n0.375019 0.749985 0.875015 Ni\n0.146203 0.292416 0.139509 O\n0.603792 0.207586 0.181915 O\n0.568084 0.707591 0.146202 O\n0.139508 0.707589 0.146203 O\n0.603795 0.207586 0.610491 O\n0.146203 0.292413 0.568083 O\n0.181918 0.792417 0.603791 O\n0.610495 0.792417 0.603794 O\n",
"nsites": 14,
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"elements": [
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],
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