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{
"id": "mp-720868",
"created_at": "2022-09-04T14:45:31.865699Z",
"structure_string": "Ca4 Cd2 H48 Cl12 O24\n1.0\n10.256310 0.000000 0.000000\n0.000000 8.841955 0.000000\n0.000000 5.077988 11.692367\nCa Cd H Cl O\n4 2 48 12 24\ndirect\n0.539052 0.260960 0.867045 Ca\n0.039052 0.739040 0.632955 Ca\n0.460948 0.739040 0.132955 Ca\n0.960948 0.260960 0.367045 Ca\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.348736 0.164138 0.724662 H\n0.848736 0.835862 0.775338 H\n0.651264 0.835862 0.275338 H\n0.151264 0.164138 0.224662 H\n0.299403 0.063591 0.851676 H\n0.799403 0.936409 0.648324 H\n0.700597 0.936409 0.148324 H\n0.200597 0.063591 0.351676 H\n0.526494 0.552279 0.632845 H\n0.026494 0.447721 0.867155 H\n0.473506 0.447721 0.367155 H\n0.973506 0.552279 0.132845 H\n0.472990 0.402988 0.610456 H\n0.972990 0.597012 0.889544 H\n0.527010 0.597012 0.389544 H\n0.027010 0.402988 0.110456 H\n0.401911 0.572215 0.880119 H\n0.901911 0.427785 0.619881 H\n0.598089 0.427785 0.119881 H\n0.098089 0.572215 0.380119 H\n0.306785 0.419652 0.926978 H\n0.806785 0.580348 0.573022 H\n0.693215 0.580348 0.073022 H\n0.193215 0.419652 0.426978 H\n0.684019 0.193996 0.669984 H\n0.184019 0.806004 0.830016 H\n0.315981 0.806004 0.330016 H\n0.815981 0.193996 0.169984 H\n0.787022 0.181727 0.762714 H\n0.287022 0.818273 0.737286 H\n0.212978 0.818273 0.237286 H\n0.712978 0.181727 0.262714 H\n0.652369 0.612620 0.796731 H\n0.152369 0.387380 0.703269 H\n0.347631 0.387380 0.203269 H\n0.847631 0.612620 0.296731 H\n0.775483 0.497259 0.833467 H\n0.275483 0.502741 0.666533 H\n0.224517 0.502741 0.166533 H\n0.724517 0.497259 0.333467 H\n0.465925 0.104756 0.125143 H\n0.965925 0.895244 0.374857 H\n0.534075 0.895244 0.874857 H\n0.034075 0.104756 0.625143 H\n0.342124 0.111297 0.053484 H\n0.842124 0.888703 0.446516 H\n0.657876 0.888703 0.946516 H\n0.157876 0.111297 0.553484 H\n0.501302 0.831308 0.728133 Cl\n0.001302 0.168692 0.771867 Cl\n0.498698 0.168692 0.271867 Cl\n0.998698 0.831308 0.228133 Cl\n0.639838 0.760636 0.472016 Cl\n0.139838 0.239364 0.027984 Cl\n0.360162 0.239364 0.527984 Cl\n0.860162 0.760636 0.972016 Cl\n0.719818 0.155337 0.514046 Cl\n0.219818 0.844663 0.985954 Cl\n0.280182 0.844663 0.485954 Cl\n0.780182 0.155337 0.014046 Cl\n0.353412 0.158474 0.803074 O\n0.853412 0.841526 0.696926 O\n0.646588 0.841526 0.196926 O\n0.146588 0.158474 0.303074 O\n0.473455 0.451617 0.667604 O\n0.973455 0.548383 0.832396 O\n0.526545 0.548383 0.332396 O\n0.026545 0.451617 0.167604 O\n0.398818 0.452258 0.907791 O\n0.898818 0.547742 0.592209 O\n0.601182 0.547742 0.092209 O\n0.101182 0.452258 0.407791 O\n0.693459 0.201675 0.744859 O\n0.193459 0.798325 0.755141 O\n0.306541 0.798325 0.255141 O\n0.806541 0.201675 0.244859 O\n0.680162 0.497308 0.824999 O\n0.180162 0.502692 0.675001 O\n0.319838 0.502692 0.175001 O\n0.819838 0.497308 0.324999 O\n0.436784 0.091043 0.055279 O\n0.936784 0.908957 0.444721 O\n0.563216 0.908957 0.944721 O\n0.063216 0.091043 0.555279 O\n",
"nsites": 90,
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"elements": [
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],
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"volume": 1060.332023435052,
"volume_molar": 7.094965219401669,
"formula_full": "Ca4 Cd2 H48 Cl12 O24",
"formula_reduced": "Ca2CdH24(ClO2)6",
"formula_anonymous": "AB2C6D12E24",
"energy": -446.5127867,
"energy_per_atom": -4.961253185555555,
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"updated_at": "2021-11-28T01:37:05.277000Z",
"spacegroup": 14
},
{
"id": "mp-8973",
"created_at": "2022-09-04T14:45:41.295349Z",
"structure_string": "Na2 Si4 N6\n1.0\n2.767731 -4.762329 0.000000\n2.767731 4.762329 0.000000\n0.000000 0.000000 4.913065\nNa Si N\n2 4 6\ndirect\n0.337241 0.337241 0.513925 Na\n0.662759 0.662759 0.013925 Na\n0.982726 0.324035 0.988278 Si\n0.017274 0.675965 0.488278 Si\n0.675965 0.017274 0.488278 Si\n0.324035 0.982726 0.988278 Si\n0.226364 0.226364 0.030895 N\n0.773636 0.773636 0.530895 N\n0.344812 0.905917 0.640812 N\n0.905917 0.344812 0.640812 N\n0.094083 0.655188 0.140812 N\n0.655188 0.094083 0.140812 N\n",
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"volume": 129.5167024295619,
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"formula_full": "Na2 Si4 N6",
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},
{
"id": "mp-504340",
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"structure_string": "Li2 Sb2 P8 O24\n1.0\n14.207999 0.000000 0.000000\n0.000000 5.570177 0.000000\n0.000000 0.787348 7.462454\nLi Sb P O\n2 2 8 24\ndirect\n0.502818 0.681306 0.891572 Li\n0.002818 0.318694 0.108428 Li\n0.739228 0.514216 0.483806 Sb\n0.239228 0.485784 0.516194 Sb\n0.883628 0.994518 0.563737 P\n0.097852 0.968875 0.566168 P\n0.670145 0.884775 0.084988 P\n0.315989 0.778555 0.112691 P\n0.815989 0.221445 0.887309 P\n0.170145 0.115225 0.915012 P\n0.597852 0.031125 0.433832 P\n0.383628 0.005482 0.436263 P\n0.260608 0.947136 0.962723 O\n0.117165 0.950967 0.776882 O\n0.606548 0.870351 0.929122 O\n0.359258 0.983455 0.230337 O\n0.492720 0.927341 0.453013 O\n0.657685 0.839173 0.537370 O\n0.332702 0.817981 0.559977 O\n0.873588 0.733265 0.531437 O\n0.102810 0.717197 0.510300 O\n0.705640 0.654942 0.187001 O\n0.393990 0.660357 0.023339 O\n0.246778 0.622091 0.227071 O\n0.746778 0.377909 0.772929 O\n0.893990 0.339643 0.976661 O\n0.205640 0.345058 0.812999 O\n0.602810 0.282803 0.489700 O\n0.373588 0.266735 0.468563 O\n0.832702 0.182019 0.440023 O\n0.157685 0.160827 0.462630 O\n0.992720 0.072659 0.546987 O\n0.859258 0.016545 0.769663 O\n0.106548 0.129649 0.070878 O\n0.617165 0.049033 0.223118 O\n0.760608 0.052864 0.037277 O\n",
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"elements": [
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],
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"volume": 590.5865887577688,
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"formula_full": "Li2 Sb2 P8 O24",
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"updated_at": "2021-11-28T01:36:18.940000Z",
"spacegroup": 4
},
{
"id": "mp-651726",
"created_at": "2022-09-04T14:39:24.277339Z",
"structure_string": "Ni6 P8 Pb2 O28\n1.0\n7.796022 0.000000 0.000000\n0.000000 7.485709 0.000000\n0.000000 3.575458 8.833420\nNi P Pb O\n6 8 2 28\ndirect\n0.624081 0.815345 0.026032 Ni\n0.875919 0.815345 0.526032 Ni\n0.375919 0.184655 0.973968 Ni\n0.124081 0.184655 0.473968 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.558002 0.603776 0.798511 P\n0.202278 0.890559 0.304769 P\n0.441998 0.396224 0.201489 P\n0.058002 0.396224 0.701489 P\n0.702278 0.109441 0.195231 P\n0.797722 0.109441 0.695231 P\n0.297722 0.890559 0.804769 P\n0.941998 0.603776 0.298511 P\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.120969 0.267151 0.863514 O\n0.870725 0.315540 0.684129 O\n0.626201 0.152564 0.612847 O\n0.370725 0.684460 0.815871 O\n0.879031 0.732849 0.136486 O\n0.126201 0.847436 0.887153 O\n0.477496 0.600612 0.192884 O\n0.425418 0.972741 0.887450 O\n0.574582 0.027259 0.112550 O\n0.373799 0.847436 0.387153 O\n0.674006 0.623275 0.920212 O\n0.925418 0.027259 0.612550 O\n0.129275 0.684460 0.315871 O\n0.825994 0.623275 0.420212 O\n0.290938 0.004331 0.633651 O\n0.174006 0.376725 0.579788 O\n0.629275 0.315540 0.184129 O\n0.379031 0.267151 0.363514 O\n0.620969 0.732849 0.636486 O\n0.022504 0.600612 0.692884 O\n0.709062 0.995669 0.366349 O\n0.325994 0.376725 0.079788 O\n0.790938 0.995669 0.866349 O\n0.074582 0.972741 0.387450 O\n0.873799 0.152564 0.112847 O\n0.522504 0.399388 0.807116 O\n0.977496 0.399388 0.307116 O\n0.209062 0.004331 0.133651 O\n",
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],
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},
{
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"structure_string": "Mn3 Si3 H36 O18 F18\n1.0\n9.851025 0.005127 -0.002688\n-4.921060 8.526008 0.007221\n-0.002939 0.007336 9.876885\nMn Si H O F\n3 3 36 18 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.666702 0.333155 0.327503 Mn\n0.333298 0.666845 0.672497 Mn\n0.000000 0.000000 0.500000 Si\n0.666672 0.333383 0.826979 Si\n0.333328 0.666617 0.173021 Si\n0.839593 0.034194 0.778269 H\n0.194376 0.160311 0.778169 H\n0.966016 0.805769 0.778300 H\n0.160407 0.965806 0.221731 H\n0.805624 0.839689 0.221831 H\n0.033984 0.194231 0.221700 H\n0.833465 0.145061 0.892355 H\n0.311196 0.166354 0.892542 H\n0.855144 0.688776 0.892516 H\n0.166535 0.854939 0.107645 H\n0.688804 0.833646 0.107458 H\n0.144856 0.311224 0.107484 H\n0.716402 0.186600 0.552353 H\n0.470675 0.283806 0.552144 H\n0.812938 0.529018 0.552037 H\n0.283598 0.813400 0.447647 H\n0.529325 0.716194 0.447856 H\n0.187062 0.470982 0.447963 H\n0.831086 0.183398 0.440531 H\n0.352733 0.169049 0.440437 H\n0.816213 0.647193 0.440180 H\n0.168914 0.816602 0.559469 H\n0.647267 0.830951 0.559563 H\n0.183787 0.352807 0.559820 H\n0.503747 0.018202 0.222275 H\n0.514566 0.496494 0.222175 H\n0.981766 0.485524 0.222273 H\n0.496253 0.981798 0.777725 H\n0.485434 0.503506 0.777825 H\n0.018234 0.514476 0.777727 H\n0.532271 0.136926 0.101726 H\n0.604416 0.468005 0.101609 H\n0.863402 0.395382 0.101755 H\n0.467729 0.863074 0.898274 H\n0.395584 0.531995 0.898391 H\n0.136598 0.604618 0.898245 H\n0.851324 0.056872 0.875415 O\n0.205383 0.148796 0.875405 O\n0.943393 0.794681 0.875491 O\n0.148676 0.943128 0.124585 O\n0.794617 0.851204 0.124595 O\n0.056607 0.205319 0.124509 O\n0.746388 0.206528 0.456775 O\n0.460590 0.253626 0.456610 O\n0.793049 0.539346 0.456535 O\n0.253612 0.793472 0.543225 O\n0.539410 0.746374 0.543390 O\n0.206951 0.460654 0.543465 O\n0.553885 0.128654 0.196774 O\n0.574843 0.446381 0.196695 O\n0.871374 0.425154 0.196821 O\n0.446115 0.871346 0.803226 O\n0.425157 0.553619 0.803305 O\n0.128626 0.574846 0.803179 O\n0.129081 0.153806 0.600735 F\n0.024653 0.871021 0.600563 F\n0.846270 0.975249 0.600695 F\n0.870919 0.846194 0.399265 F\n0.975347 0.128979 0.399437 F\n0.153730 0.024751 0.399305 F\n0.639218 0.178634 0.726325 F\n0.539593 0.360804 0.726277 F\n0.821299 0.460480 0.726263 F\n0.360782 0.821366 0.273675 F\n0.460407 0.639196 0.273723 F\n0.178701 0.539520 0.273737 F\n0.512266 0.205730 0.927576 F\n0.693489 0.487878 0.927546 F\n0.794250 0.306550 0.927562 F\n0.487734 0.794270 0.072424 F\n0.306511 0.512122 0.072454 F\n0.205750 0.693450 0.072438 F\n",
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"formula_full": "Mn3 Si3 H36 O18 F18",
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{
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"created_at": "2022-09-04T14:39:48.137554Z",
"structure_string": "Cs4 La4 S8 O32\n1.0\n5.551495 0.000000 0.000000\n0.000000 8.131495 0.000000\n0.000000 7.514733 17.399094\nCs La S O\n4 4 8 32\ndirect\n0.766295 0.977712 0.384393 Cs\n0.266295 0.022288 0.115607 Cs\n0.233705 0.022288 0.615607 Cs\n0.733705 0.977712 0.884393 Cs\n0.187491 0.504672 0.863816 La\n0.687491 0.495328 0.636184 La\n0.312509 0.504672 0.363816 La\n0.812509 0.495328 0.136184 La\n0.763890 0.699760 0.254239 S\n0.255510 0.652346 0.021366 S\n0.755510 0.347654 0.478634 S\n0.263890 0.300240 0.245761 S\n0.236110 0.300240 0.745761 S\n0.244490 0.652346 0.521366 S\n0.736110 0.699760 0.754239 S\n0.744490 0.347654 0.978634 S\n0.937938 0.239355 0.962427 O\n0.785555 0.773117 0.168889 O\n0.723357 0.301385 0.062641 O\n0.010678 0.268655 0.710978 O\n0.285555 0.226883 0.331111 O\n0.553399 0.780906 0.277641 O\n0.214445 0.226883 0.831111 O\n0.814326 0.539324 0.936664 O\n0.507685 0.311594 0.949951 O\n0.276643 0.698615 0.937359 O\n0.714445 0.773117 0.668889 O\n0.314326 0.460676 0.563336 O\n0.713851 0.501441 0.281154 O\n0.223357 0.698615 0.437359 O\n0.053399 0.219094 0.222359 O\n0.286149 0.498559 0.718846 O\n0.492315 0.688406 0.050049 O\n0.562062 0.239355 0.462427 O\n0.446601 0.219094 0.722359 O\n0.185674 0.460676 0.063336 O\n0.510678 0.731345 0.789022 O\n0.213851 0.498559 0.218846 O\n0.685674 0.539324 0.436664 O\n0.062062 0.760645 0.037573 O\n0.786149 0.501441 0.781154 O\n0.989322 0.731345 0.289022 O\n0.007685 0.688406 0.550049 O\n0.437938 0.760645 0.537573 O\n0.992315 0.311594 0.449951 O\n0.489322 0.268655 0.210978 O\n0.946601 0.780906 0.777641 O\n0.776643 0.301385 0.562641 O\n",
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