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{
"id": "mp-1197634",
"created_at": "2022-09-04T14:45:23.576574Z",
"structure_string": "Al8 P16 H128 C16 N24 O64\n1.0\n8.611108 0.000000 0.000000\n0.000000 16.817645 0.000000\n0.000000 0.000000 17.476026\nAl P H C N O\n8 16 128 16 24 64\ndirect\n0.016010 0.845396 0.236286 Al\n0.483990 0.154604 0.736286 Al\n0.516010 0.654604 0.763714 Al\n0.983990 0.345396 0.263714 Al\n0.003003 0.596402 0.253102 Al\n0.496997 0.403598 0.753102 Al\n0.503003 0.903598 0.746898 Al\n0.996997 0.096402 0.246898 Al\n0.832145 0.713411 0.144921 P\n0.667855 0.286589 0.644921 P\n0.332145 0.786589 0.855079 P\n0.167855 0.213411 0.355079 P\n0.806412 0.963001 0.330074 P\n0.693588 0.036999 0.830074 P\n0.306412 0.536999 0.669926 P\n0.193588 0.463001 0.169926 P\n0.166439 0.974138 0.134363 P\n0.333561 0.025862 0.634363 P\n0.666439 0.525862 0.865637 P\n0.833561 0.474138 0.365637 P\n0.202439 0.724999 0.340756 P\n0.297561 0.275001 0.840756 P\n0.702439 0.775001 0.659244 P\n0.797561 0.224999 0.159244 P\n0.147730 0.600157 0.441703 H\n0.352270 0.399843 0.941703 H\n0.647730 0.899843 0.558297 H\n0.852270 0.100157 0.058297 H\n0.211416 0.544673 0.515336 H\n0.288584 0.455327 0.015336 H\n0.711416 0.955327 0.484664 H\n0.788584 0.044673 0.984664 H\n0.063652 0.507935 0.455125 H\n0.436348 0.492065 0.955125 H\n0.563652 0.992065 0.544875 H\n0.936348 0.007935 0.044875 H\n0.117603 0.079651 0.446582 H\n0.382397 0.920349 0.946582 H\n0.617603 0.420349 0.553418 H\n0.882397 0.579651 0.053418 H\n0.141910 0.011269 0.517552 H\n0.358090 0.988731 0.017552 H\n0.641910 0.488731 0.482448 H\n0.858090 0.511269 0.982448 H\n0.015352 0.992536 0.444381 H\n0.484648 0.007464 0.944381 H\n0.515352 0.507464 0.555619 H\n0.984648 0.492536 0.055619 H\n0.857332 0.833514 0.431161 H\n0.642668 0.166486 0.931161 H\n0.357332 0.666486 0.568839 H\n0.142668 0.333514 0.068839 H\n0.968451 0.750426 0.445747 H\n0.531549 0.249574 0.945747 H\n0.468451 0.749574 0.554253 H\n0.031549 0.250426 0.054253 H\n0.812013 0.774444 0.505605 H\n0.687987 0.225556 0.005605 H\n0.312013 0.725556 0.494395 H\n0.187987 0.274444 0.994395 H\n0.968359 0.755697 0.016015 H\n0.531641 0.244303 0.516015 H\n0.468359 0.744303 0.983985 H\n0.031641 0.255697 0.483985 H\n0.041563 0.850585 0.014287 H\n0.458437 0.149415 0.514287 H\n0.541563 0.649415 0.985713 H\n0.958437 0.350585 0.485713 H\n0.073743 0.787460 0.937547 H\n0.426257 0.212540 0.437547 H\n0.573743 0.712540 0.062453 H\n0.926257 0.287460 0.562453 H\n0.443273 0.817041 0.273151 H\n0.056727 0.182959 0.773151 H\n0.943273 0.682959 0.726849 H\n0.556727 0.317041 0.226849 H\n0.568675 0.822325 0.199099 H\n0.931325 0.177675 0.699099 H\n0.068675 0.677675 0.800901 H\n0.431325 0.322325 0.300901 H\n0.557585 0.901300 0.262995 H\n0.942415 0.098700 0.762995 H\n0.057585 0.598700 0.737005 H\n0.442415 0.401300 0.237005 H\n0.409902 0.883634 0.201976 H\n0.090098 0.116366 0.701976 H\n0.909902 0.616366 0.798024 H\n0.590098 0.383634 0.298024 H\n0.612633 0.628768 0.233651 H\n0.887367 0.371232 0.733651 H\n0.112633 0.871232 0.766349 H\n0.387367 0.128768 0.266349 H\n0.454888 0.566334 0.233545 H\n0.045112 0.433666 0.733545 H\n0.954888 0.933666 0.766455 H\n0.545112 0.066334 0.266455 H\n0.462675 0.649641 0.292065 H\n0.037325 0.350359 0.792065 H\n0.962675 0.850359 0.707935 H\n0.537325 0.149641 0.207935 H\n0.580194 0.567241 0.308553 H\n0.919806 0.432759 0.808553 H\n0.080194 0.932759 0.691447 H\n0.419806 0.067241 0.191447 H\n0.248471 0.503773 0.350019 H\n0.251529 0.496227 0.850019 H\n0.748471 0.996227 0.649981 H\n0.751529 0.003773 0.149981 H\n0.305948 0.442283 0.427791 H\n0.194052 0.557717 0.927791 H\n0.805948 0.057717 0.572209 H\n0.694052 0.942283 0.072209 H\n0.397575 0.536052 0.414032 H\n0.102425 0.463948 0.914032 H\n0.897575 0.963948 0.585968 H\n0.602425 0.036052 0.085968 H\n0.224031 0.988545 0.351663 H\n0.275969 0.011455 0.851663 H\n0.724031 0.511455 0.648337 H\n0.775969 0.488545 0.148337 H\n0.244598 0.914085 0.422944 H\n0.255402 0.085915 0.922944 H\n0.744598 0.585915 0.577056 H\n0.755402 0.414085 0.077056 H\n0.359447 0.002517 0.428497 H\n0.140553 0.997483 0.928497 H\n0.859447 0.497483 0.571503 H\n0.640553 0.502517 0.071503 H\n0.745379 0.664447 0.421065 H\n0.754621 0.335553 0.921064 H\n0.245379 0.835553 0.578936 H\n0.254621 0.164447 0.078936 H\n0.785959 0.727451 0.341721 H\n0.714041 0.272549 0.841721 H\n0.285959 0.772549 0.658279 H\n0.214041 0.227451 0.158279 H\n0.629368 0.751143 0.404653 H\n0.870632 0.248857 0.904653 H\n0.129368 0.748857 0.595347 H\n0.370632 0.251143 0.095347 H\n0.868951 0.888622 0.913054 H\n0.631049 0.111378 0.413054 H\n0.368951 0.611378 0.086946 H\n0.131049 0.388622 0.586946 H\n0.758369 0.840628 0.986565 H\n0.741631 0.159372 0.486565 H\n0.258369 0.659372 0.013435 H\n0.241631 0.340628 0.513435 H\n0.809943 0.787632 0.902044 H\n0.690057 0.212368 0.402044 H\n0.309943 0.712368 0.097956 H\n0.190057 0.287632 0.597956 H\n0.287534 0.503904 0.409579 C\n0.212466 0.496096 0.909579 C\n0.787534 0.996096 0.590421 C\n0.712466 0.003904 0.090421 C\n0.246134 0.978343 0.412574 C\n0.253866 0.021657 0.912574 C\n0.746134 0.521657 0.587426 C\n0.753866 0.478343 0.087426 C\n0.746790 0.726291 0.401301 C\n0.753210 0.273709 0.901301 C\n0.246790 0.773709 0.598699 C\n0.253210 0.226291 0.098699 C\n0.848984 0.832434 0.943295 C\n0.651016 0.167566 0.443295 C\n0.348984 0.667566 0.056705 C\n0.151016 0.332434 0.556705 C\n0.168172 0.541445 0.458892 N\n0.331828 0.458555 0.958892 N\n0.668172 0.958555 0.541108 N\n0.831828 0.041445 0.041108 N\n0.122483 0.017602 0.458479 N\n0.377517 0.982398 0.958479 N\n0.622483 0.482398 0.541521 N\n0.877517 0.517602 0.041521 N\n0.855173 0.773636 0.449490 N\n0.644827 0.226364 0.949490 N\n0.355173 0.726364 0.550510 N\n0.144827 0.273636 0.050510 N\n0.994358 0.804996 0.980771 N\n0.505642 0.195004 0.480771 N\n0.494358 0.695004 0.019229 N\n0.005642 0.304996 0.519229 N\n0.495725 0.856573 0.233909 N\n0.004275 0.143427 0.733909 N\n0.995725 0.643427 0.766091 N\n0.504275 0.356573 0.266091 N\n0.526815 0.603195 0.266874 N\n0.973185 0.396805 0.766874 N\n0.026815 0.896805 0.733126 N\n0.473185 0.103195 0.233126 N\n0.946303 0.782795 0.164488 O\n0.553697 0.217205 0.664488 O\n0.446303 0.717205 0.835512 O\n0.053697 0.282795 0.335512 O\n0.848473 0.649757 0.211384 O\n0.651527 0.350243 0.711384 O\n0.348473 0.850243 0.788616 O\n0.151527 0.149757 0.288616 O\n0.662387 0.740759 0.145365 O\n0.837613 0.259241 0.645365 O\n0.162387 0.759241 0.854635 O\n0.337613 0.240759 0.354635 O\n0.884762 0.678198 0.068214 O\n0.615238 0.321802 0.568214 O\n0.384762 0.821802 0.931786 O\n0.115238 0.178198 0.431786 O\n0.103072 0.797756 0.314301 O\n0.396928 0.202244 0.814301 O\n0.603072 0.702244 0.685699 O\n0.896928 0.297756 0.185699 O\n0.853962 0.895526 0.272816 O\n0.646038 0.104474 0.772816 O\n0.353962 0.604474 0.727184 O\n0.146038 0.395526 0.227184 O\n0.919754 0.034551 0.317432 O\n0.580246 0.965449 0.817432 O\n0.419754 0.465449 0.682568 O\n0.080246 0.534551 0.182568 O\n0.637956 0.984870 0.313020 O\n0.862044 0.015130 0.813020 O\n0.137956 0.515130 0.686980 O\n0.362044 0.484870 0.186980 O\n0.836385 0.934960 0.413056 O\n0.663615 0.065040 0.913056 O\n0.336385 0.565040 0.586944 O\n0.163615 0.434960 0.086944 O\n0.161531 0.906523 0.196971 O\n0.338469 0.093477 0.696971 O\n0.661532 0.593477 0.803029 O\n0.838468 0.406523 0.303029 O\n0.074421 0.046444 0.168235 O\n0.425579 0.953556 0.668235 O\n0.574421 0.453556 0.831765 O\n0.925579 0.546444 0.331765 O\n0.083417 0.947499 0.061097 O\n0.416583 0.052501 0.561097 O\n0.583417 0.552501 0.938903 O\n0.916583 0.447499 0.438903 O\n0.336892 0.997227 0.122209 O\n0.163108 0.002773 0.622209 O\n0.836892 0.502773 0.877791 O\n0.663108 0.497227 0.377791 O\n0.156717 0.653117 0.288407 O\n0.343283 0.346883 0.788407 O\n0.656717 0.846883 0.711593 O\n0.843283 0.153117 0.211593 O\n0.376347 0.739371 0.329884 O\n0.123653 0.260629 0.829884 O\n0.876347 0.760629 0.670116 O\n0.623653 0.239371 0.170116 O\n0.156701 0.707696 0.424720 O\n0.343299 0.292304 0.924720 O\n0.656701 0.792304 0.575280 O\n0.843299 0.207696 0.075280 O\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.5699222606788716,
"density_atomic": 0.10115167206589575,
"volume": 2530.8528744164264,
"volume_molar": 5.953575098666533,
"formula_full": "Al8 P16 H128 C16 N24 O64",
"formula_reduced": "AlP2H16C2N3O8",
"formula_anonymous": "AB2C2D3E8F16",
"energy": -1544.32624196,
"energy_per_atom": -6.03252438265625,
"energy_above_hull": null,
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"energy_uncorrected": -1491.69424196,
"band_gap": 4.8646,
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"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.161000Z",
"spacegroup": 19
},
{
"id": "mp-863023",
"created_at": "2022-09-04T14:45:25.084214Z",
"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n6.107845 0.000000 0.000000\n0.000000 6.536718 0.000000\n0.000000 2.494960 10.660308\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.835052 0.000000 0.250000 Rb\n0.164948 0.000000 0.750000 Rb\n0.433518 0.500000 0.250000 Zn\n0.566482 0.500000 0.750000 Zn\n0.338628 0.932218 0.089994 H\n0.338628 0.067782 0.410006 H\n0.661372 0.932218 0.589994 H\n0.661372 0.067782 0.910006 H\n0.312153 0.296782 0.010029 Se\n0.312153 0.703218 0.489971 Se\n0.687847 0.296782 0.510029 Se\n0.687847 0.703218 0.989971 Se\n0.055717 0.500000 0.250000 Cl\n0.944283 0.500000 0.750000 Cl\n0.212864 0.036353 0.076337 O\n0.515256 0.320027 0.114174 O\n0.543389 0.757355 0.115689 O\n0.543389 0.242645 0.384311 O\n0.515256 0.679973 0.385826 O\n0.212864 0.963647 0.423663 O\n0.787136 0.036353 0.576337 O\n0.484744 0.320027 0.614174 O\n0.456611 0.757355 0.615689 O\n0.456611 0.242645 0.884311 O\n0.484744 0.679973 0.885826 O\n0.787136 0.963647 0.923663 O\n",
"nsites": 26,
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"elements": [
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"H",
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"Cl",
"O"
],
"chemical_system": "Cl-H-O-Rb-Se-Zn",
"density": 3.4509708255175218,
"density_atomic": 0.061087990406576025,
"volume": 425.6155723400772,
"volume_molar": 9.858141870307335,
"formula_full": "Rb2 Zn2 H4 Se4 Cl2 O12",
"formula_reduced": "RbZnH2Se2ClO6",
"formula_anonymous": "ABCD2E2F6",
"energy": -134.20234446,
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"updated_at": "2021-11-28T01:36:59.764000Z",
"spacegroup": 13
},
{
"id": "mp-1193213",
"created_at": "2022-09-04T14:45:28.949076Z",
"structure_string": "Cs4 Hg4 H4 I8 Br4 O2\n1.0\n7.829128 0.000000 0.000000\n0.000000 14.024511 0.000000\n-0.481249 0.000000 9.131169\nCs Hg H I Br O\n4 4 4 8 4 2\ndirect\n0.360931 0.198561 0.683403 Cs\n0.360931 0.801439 0.183403 Cs\n0.911235 0.324142 0.054855 Cs\n0.911235 0.675858 0.554855 Cs\n0.811668 0.070970 0.408952 Hg\n0.811668 0.929030 0.908952 Hg\n0.817464 0.355837 0.547925 Hg\n0.817464 0.644163 0.047925 Hg\n0.375084 0.372896 0.011385 H\n0.375084 0.627104 0.511385 H\n0.385274 0.278979 0.100065 H\n0.385274 0.721021 0.600065 H\n0.581523 0.956672 0.531820 I\n0.581523 0.043328 0.031820 I\n0.113118 0.095410 0.284129 I\n0.113118 0.904590 0.784129 I\n0.597511 0.459994 0.713250 I\n0.597511 0.540006 0.213250 I\n0.110868 0.420064 0.427220 I\n0.110868 0.579936 0.927220 I\n0.617516 0.244041 0.343591 Br\n0.617516 0.755959 0.843591 Br\n0.890546 0.189045 0.709130 Br\n0.890546 0.810955 0.209130 Br\n0.332592 0.307543 0.010775 O\n0.332592 0.692457 0.510775 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Cs",
"Hg",
"H",
"I",
"Br",
"O"
],
"chemical_system": "Br-Cs-H-Hg-I-O",
"density": 4.479886901470064,
"density_atomic": 0.025932587161509018,
"volume": 1002.5995415756682,
"volume_molar": 23.222290635692868,
"formula_full": "Cs4 Hg4 H4 I8 Br4 O2",
"formula_reduced": "Cs2Hg2H2I4Br2O",
"formula_anonymous": "AB2C2D2E2F4",
"energy": -77.54859243,
"energy_per_atom": -2.9826381703846154,
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"energy_uncorrected": -71.00659243,
"band_gap": 2.0626,
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"total_magnetization": 0.0956779,
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"updated_at": "2021-11-28T01:37:00.176000Z",
"spacegroup": 7
},
{
"id": "mp-720948",
"created_at": "2022-09-04T14:45:24.846826Z",
"structure_string": "Na4 Ca8 Lu4 Si8 O28 F8\n1.0\n9.278411 0.000000 0.000000\n-2.982483 8.945684 0.000000\n-0.369461 -1.185068 10.120303\nNa Ca Lu Si O F\n4 8 4 8 28 8\ndirect\n0.270872 0.683020 0.025665 Na\n0.431065 0.013226 0.688839 Na\n0.756130 0.916776 0.554353 Na\n0.824063 0.418315 0.940666 Na\n0.164948 0.316956 0.631627 Ca\n0.281521 0.173204 0.385367 Ca\n0.504687 0.453156 0.849386 Ca\n0.452910 0.102255 0.055175 Ca\n0.484448 0.472715 0.182938 Ca\n0.462164 0.845517 0.323946 Ca\n0.017182 0.802622 0.421046 Ca\n0.897065 0.144050 0.114400 Ca\n0.040047 0.910335 0.824578 Lu\n0.491965 0.611368 0.548863 Lu\n0.633095 0.826205 0.920465 Lu\n0.627699 0.312539 0.497598 Lu\n0.208653 0.701012 0.639790 Si\n0.046892 0.915041 0.114878 Si\n0.141074 0.285623 0.919869 Si\n0.180503 0.511841 0.365375 Si\n0.765939 0.582540 0.690685 Si\n0.814365 0.655879 0.139817 Si\n0.829884 0.128584 0.802295 Si\n0.902577 0.248141 0.387690 Si\n0.000972 0.760910 0.196771 O\n0.118499 0.618453 0.481265 O\n0.032197 0.356296 0.302517 O\n0.058108 0.117626 0.953624 O\n0.276331 0.612084 0.260612 O\n0.286557 0.580590 0.687443 O\n0.285143 0.433932 0.445646 O\n0.468562 0.928127 0.907840 O\n0.105829 0.067176 0.214646 O\n0.272026 0.301256 0.819078 O\n0.164517 0.888779 0.005712 O\n0.423125 0.254962 0.583444 O\n0.504503 0.643719 0.009504 O\n0.488405 0.823052 0.536228 O\n0.494816 0.284082 0.313155 O\n0.636044 0.665177 0.741498 O\n0.601126 0.681579 0.329351 O\n0.756677 0.157415 0.938165 O\n0.763372 0.739645 0.295079 O\n0.832098 0.955276 0.772393 O\n0.654593 0.052464 0.221317 O\n0.715158 0.557633 0.528986 O\n0.738054 0.205434 0.295188 O\n0.712488 0.418297 0.740100 O\n0.874974 0.892385 0.039703 O\n0.941022 0.686347 0.731248 O\n0.893619 0.317692 0.531622 O\n0.988706 0.264960 0.787281 O\n0.063625 0.000347 0.592069 F\n0.086792 0.428680 0.992322 F\n0.271243 0.325077 0.063455 F\n0.708019 0.122373 0.672802 F\n0.263468 0.924862 0.384408 F\n0.561353 0.334238 0.010189 F\n0.811643 0.489754 0.199131 F\n0.916588 0.078405 0.390894 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Ca",
"Lu",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Lu-Na-O-Si",
"density": 3.8293203319189555,
"density_atomic": 0.07142834304956848,
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},
{
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0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 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O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
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{
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"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.274250 0.324738 0.225128\n4.326952 -7.559707 -0.007923\n4.331806 -2.536452 -7.133952\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.747383 0.747548 0.752532 Mg\n0.087232 0.636765 0.640366 V\n0.402624 0.871014 0.866483 V\n0.974437 0.345501 0.340318 V\n0.533110 0.151594 0.159869 Co\n0.939193 0.021276 0.018448 Sn\n0.550459 0.485153 0.480512 Sn\n0.253476 0.251396 0.537005 P\n0.253202 0.960683 0.248882 P\n0.256977 0.534016 0.958702 P\n0.754679 0.454868 0.047958 P\n0.750586 0.046289 0.745253 P\n0.753328 0.744947 0.456496 P\n0.086555 0.126694 0.293831 O\n0.083270 0.504365 0.120192 O\n0.082475 0.300142 0.496482 O\n0.259564 0.065172 0.704141 O\n0.409612 0.245436 0.368526 O\n0.228485 0.403340 0.597028 O\n0.259247 0.977301 0.060067 O\n0.219875 0.777083 0.397564 O\n0.597745 0.629373 0.010636 O\n0.228292 0.600345 0.771184 O\n0.735574 0.278851 0.066903 O\n0.593515 0.005203 0.767127 O\n0.413444 0.970169 0.245310 O\n0.279572 0.693633 0.968071 O\n0.778682 0.421675 0.229010 O\n0.406620 0.358458 0.977303 O\n0.771995 0.228146 0.573994 O\n0.732817 0.064607 0.920628 O\n0.774836 0.574193 0.422947 O\n0.595468 0.767887 0.629247 O\n0.737765 0.920807 0.280398 O\n0.909027 0.706498 0.508268 O\n0.909972 0.502923 0.877505 O\n0.906050 0.876656 0.710814 O\n",
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{
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],
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"formula_full": "K2 Na2 Ca4 Mg15 Si24 O72",
"formula_reduced": "K2Na2Ca4Mg15(SiO3)24",
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"energy": -892.22911632,
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{
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"id": "mp-695601",
"created_at": "2022-09-04T14:45:08.232588Z",
"structure_string": "Na7 Al12 Si12 H6 Cl1 O48\n1.0\n9.228429 0.000000 0.000000\n0.003880 9.382949 0.000000\n0.879838 0.044491 18.481528\nNa Al Si H Cl O\n7 12 12 6 1 48\ndirect\n0.729638 0.299238 0.863306 Na\n0.264632 0.297798 0.133895 Na\n0.732383 0.269082 0.362337 Na\n0.190124 0.754485 0.092111 Na\n0.101415 0.788970 0.580931 Na\n0.811303 0.758624 0.910323 Na\n0.891941 0.790000 0.410450 Na\n0.767682 0.012030 0.737766 Al\n0.761762 0.007131 0.231621 Al\n0.236350 0.006411 0.762009 Al\n0.230668 0.013008 0.262957 Al\n0.498481 0.265640 0.998749 Al\n0.506001 0.260104 0.493645 Al\n0.968944 0.500703 0.632428 Al\n0.979122 0.506778 0.123565 Al\n0.017289 0.505031 0.875864 Al\n0.005738 0.508881 0.372047 Al\n0.497275 0.754424 0.999378 Al\n0.490695 0.743765 0.490720 Al\n0.998901 0.262174 0.753892 Si\n0.992725 0.266323 0.249246 Si\n0.748135 0.507702 0.003995 Si\n0.748108 0.501585 0.499631 Si\n0.248146 0.505992 0.994632 Si\n0.253043 0.507045 0.492790 Si\n0.000639 0.756225 0.751128 Si\n0.001927 0.758529 0.245554 Si\n0.516137 0.007608 0.619792 Si\n0.489026 0.007396 0.880040 Si\n0.484644 0.010112 0.376902 Si\n0.507574 0.008524 0.116941 Si\n0.204069 0.446981 0.608316 H\n0.579044 0.776884 0.601065 H\n0.310213 0.902518 0.663839 H\n0.694925 0.927152 0.839477 H\n0.702058 0.932110 0.339484 H\n0.304907 0.927400 0.163638 H\n0.987493 0.969997 0.497833 Cl\n0.358096 0.994233 0.673031 O\n0.645852 0.012021 0.822039 O\n0.355947 0.014160 0.178175 O\n0.639931 0.003236 0.317730 O\n0.493767 0.157734 0.920723 O\n0.497885 0.166688 0.411076 O\n0.501216 0.132614 0.564142 O\n0.502847 0.160299 0.077574 O\n0.137158 0.158288 0.763028 O\n0.847118 0.174259 0.745321 O\n0.139578 0.170765 0.257039 O\n0.846193 0.169379 0.241325 O\n0.027541 0.361025 0.682834 O\n0.965609 0.356392 0.826550 O\n0.028652 0.362095 0.177388 O\n0.958414 0.359312 0.322403 O\n0.366435 0.382455 0.507677 O\n0.651152 0.371083 0.979377 O\n0.345410 0.369303 0.018574 O\n0.671746 0.349672 0.480636 O\n0.177372 0.477607 0.918170 O\n0.153062 0.484775 0.426300 O\n0.832471 0.490091 0.574242 O\n0.819592 0.479110 0.080468 O\n0.148698 0.505545 0.575359 O\n0.129552 0.528308 0.062506 O\n0.867085 0.534266 0.936435 O\n0.855484 0.549049 0.431005 O\n0.339254 0.656657 0.992831 O\n0.318537 0.669281 0.495268 O\n0.629317 0.630704 0.509517 O\n0.656309 0.658187 0.006726 O\n0.015319 0.664457 0.824354 O\n0.973936 0.665699 0.677081 O\n0.021518 0.664403 0.318353 O\n0.985653 0.669480 0.171471 O\n0.146989 0.853551 0.731373 O\n0.145859 0.861716 0.228801 O\n0.859014 0.861998 0.768611 O\n0.860449 0.862891 0.263525 O\n0.539582 0.867781 0.924202 O\n0.507606 0.841236 0.580539 O\n0.452608 0.871168 0.072683 O\n0.523636 0.876413 0.427513 O\n0.352261 0.985839 0.831335 O\n0.344006 0.987186 0.332080 O\n0.653209 0.993371 0.667485 O\n0.652121 0.984360 0.160128 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-Na-O-Si",
"density": 1.6925930480642768,
"density_atomic": 0.05373947824953996,
"volume": 1600.3132669181844,
"volume_molar": 11.206176457531116,
"formula_full": "Na7 Al12 Si12 H6 Cl1 O48",
"formula_reduced": "Na7Al12Si12H6ClO48",
"formula_anonymous": "AB6C7D12E12F48",
"energy": -628.91257283,
"energy_per_atom": -7.312936893372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.32257283,
"band_gap": 3.6089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.983000Z",
"spacegroup": 1
}
]
}