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{
"id": "mp-849222",
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"structure_string": "Fe4 H40 N8 Cl20 O4\n1.0\n7.170524 0.000000 0.000000\n0.000000 9.957302 0.000000\n0.000000 0.000000 13.928879\nFe H N Cl O\n4 40 8 20 4\ndirect\n0.187310 0.250000 0.119818 Fe\n0.687310 0.750000 0.380182 Fe\n0.312690 0.250000 0.619818 Fe\n0.812690 0.750000 0.880182 Fe\n0.051944 0.669393 0.029596 H\n0.051944 0.830607 0.029596 H\n0.653308 0.580587 0.098658 H\n0.653308 0.919413 0.098658 H\n0.627191 0.088174 0.105925 H\n0.627191 0.411826 0.105925 H\n0.817218 0.015474 0.154666 H\n0.817218 0.484526 0.154666 H\n0.608116 0.992968 0.205443 H\n0.608116 0.507032 0.205443 H\n0.108116 0.492968 0.294557 H\n0.108116 0.007032 0.294557 H\n0.317218 0.984526 0.345334 H\n0.317218 0.515474 0.345334 H\n0.127191 0.588174 0.394075 H\n0.127191 0.911826 0.394075 H\n0.153308 0.080587 0.401342 H\n0.153308 0.419413 0.401342 H\n0.551944 0.169393 0.470404 H\n0.551944 0.330607 0.470404 H\n0.448056 0.669393 0.529596 H\n0.448056 0.830607 0.529596 H\n0.846692 0.580587 0.598658 H\n0.846692 0.919413 0.598658 H\n0.872809 0.088174 0.605925 H\n0.872809 0.411826 0.605925 H\n0.682782 0.484526 0.654666 H\n0.682782 0.015474 0.654666 H\n0.891884 0.992968 0.705443 H\n0.891884 0.507032 0.705443 H\n0.391884 0.492968 0.794557 H\n0.391884 0.007032 0.794557 H\n0.182782 0.984526 0.845334 H\n0.182782 0.515474 0.845334 H\n0.372809 0.588174 0.894075 H\n0.372809 0.911826 0.894075 H\n0.346692 0.080587 0.901342 H\n0.346692 0.419413 0.901342 H\n0.948056 0.169393 0.970404 H\n0.948056 0.330607 0.970404 H\n0.676718 0.003712 0.140942 N\n0.676718 0.496288 0.140942 N\n0.176718 0.503712 0.359058 N\n0.176718 0.996288 0.359058 N\n0.823282 0.003712 0.640942 N\n0.823282 0.496288 0.640942 N\n0.323282 0.503712 0.859058 N\n0.323282 0.996288 0.859058 N\n0.455147 0.250000 0.005851 Cl\n0.172595 0.008974 0.106218 Cl\n0.172595 0.491026 0.106218 Cl\n0.930432 0.250000 0.224821 Cl\n0.398050 0.250000 0.246336 Cl\n0.898050 0.750000 0.253664 Cl\n0.430432 0.750000 0.275179 Cl\n0.672595 0.508974 0.393782 Cl\n0.672595 0.991026 0.393782 Cl\n0.955147 0.750000 0.494149 Cl\n0.044853 0.250000 0.505851 Cl\n0.327405 0.008974 0.606218 Cl\n0.327405 0.491026 0.606218 Cl\n0.569568 0.250000 0.724821 Cl\n0.101950 0.250000 0.746336 Cl\n0.601950 0.750000 0.753664 Cl\n0.069568 0.750000 0.775179 Cl\n0.827405 0.508974 0.893782 Cl\n0.827405 0.991026 0.893782 Cl\n0.544853 0.750000 0.994149 Cl\n0.993127 0.750000 0.001918 O\n0.493127 0.250000 0.498082 O\n0.506873 0.750000 0.501918 O\n0.006873 0.250000 0.998082 O\n",
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],
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"density_atomic": 0.0764196164412254,
"volume": 994.5090480590395,
"volume_molar": 7.880359834875184,
"formula_full": "Fe4 H40 N8 Cl20 O4",
"formula_reduced": "FeH10N2Cl5O",
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"energy": -364.81510642,
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"band_gap": 2.1988,
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"updated_at": "2021-11-28T01:34:35.476000Z",
"spacegroup": 62
},
{
"id": "mp-849223",
"created_at": "2022-09-04T14:43:01.500567Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n8.676053 0.000000 0.000000\n0.000000 4.968507 0.000000\n0.000000 0.032454 5.235493\nLi Nb Te O\n1 1 3 12\ndirect\n0.723845 0.000000 0.000000 Li\n0.109750 0.000000 0.000000 Nb\n0.416813 0.500000 0.000000 Te\n0.919562 0.000000 0.500000 Te\n0.605873 0.500000 0.500000 Te\n0.262471 0.257794 0.122077 O\n0.581955 0.284762 0.182907 O\n0.918576 0.195125 0.184712 O\n0.442890 0.708419 0.313928 O\n0.072869 0.788211 0.319025 O\n0.751407 0.757488 0.356562 O\n0.751407 0.242512 0.643438 O\n0.072869 0.211789 0.680975 O\n0.442890 0.291581 0.686072 O\n0.918576 0.804875 0.815288 O\n0.581955 0.715238 0.817093 O\n0.262471 0.742206 0.877923 O\n",
"nsites": 17,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 4.963815319137477,
"density_atomic": 0.07532571031715735,
"volume": 225.68655414495066,
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"formula_full": "Li1 Nb1 Te3 O12",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -111.42169143,
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"spacegroup": 3
},
{
"id": "mp-849225",
"created_at": "2022-09-04T14:40:43.796839Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.176225 0.000000 0.000000\n1.101458 9.290213 0.000000\n1.633234 3.643220 8.797010\nLi Mn B O\n6 8 8 24\ndirect\n0.536094 0.871575 0.781423 Li\n0.023036 0.349760 0.783408 Li\n0.463906 0.128425 0.218577 Li\n0.530889 0.370720 0.282637 Li\n0.976964 0.650240 0.216592 Li\n0.469111 0.629280 0.717363 Li\n0.252385 0.045490 0.952484 Mn\n0.747615 0.954510 0.047516 Mn\n0.238042 0.956002 0.555840 Mn\n0.242800 0.452338 0.049837 Mn\n0.761958 0.043998 0.444160 Mn\n0.757200 0.547662 0.950163 Mn\n0.253576 0.559280 0.449016 Mn\n0.746424 0.440720 0.550984 Mn\n0.101545 0.782387 0.891145 B\n0.590374 0.783834 0.383550 B\n0.580080 0.285214 0.883050 B\n0.091700 0.288138 0.376567 B\n0.898455 0.217613 0.108855 B\n0.409626 0.216166 0.616450 B\n0.419920 0.714786 0.116950 B\n0.908300 0.711862 0.623433 B\n0.256209 0.777682 0.771348 O\n0.032254 0.920771 0.909835 O\n0.497015 0.854434 0.995890 O\n0.723682 0.775635 0.259011 O\n0.520189 0.927992 0.397090 O\n0.502985 0.145566 0.004110 O\n0.012253 0.147588 0.483814 O\n0.740534 0.277753 0.771166 O\n0.259811 0.281446 0.264593 O\n0.987747 0.852412 0.516186 O\n0.967746 0.079229 0.090165 O\n0.479811 0.072008 0.602910 O\n0.501662 0.427544 0.892894 O\n0.009773 0.430298 0.385150 O\n0.017373 0.646304 0.003567 O\n0.743791 0.222318 0.228652 O\n0.276318 0.224365 0.740989 O\n0.982627 0.353696 0.996433 O\n0.478463 0.352437 0.494504 O\n0.498338 0.572456 0.107106 O\n0.259466 0.722247 0.228834 O\n0.521537 0.647563 0.505496 O\n0.990227 0.569702 0.614850 O\n0.740189 0.718554 0.735407 O\n",
"nsites": 46,
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],
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"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.32213952,
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},
{
"id": "mp-849226",
"created_at": "2022-09-04T14:44:09.014601Z",
"structure_string": "Li4 Fe4 F16\n1.0\n5.080758 0.000000 0.000000\n0.000000 7.373077 0.000000\n0.000000 1.493458 7.329342\nLi Fe F\n4 4 16\ndirect\n0.241249 0.841356 0.855010 Li\n0.258751 0.341356 0.855010 Li\n0.741249 0.658644 0.144990 Li\n0.758751 0.158644 0.144990 Li\n0.743063 0.682327 0.682960 Fe\n0.756937 0.182327 0.682960 Fe\n0.243063 0.817673 0.317040 Fe\n0.256937 0.317673 0.317040 Fe\n0.914558 0.696425 0.907840 F\n0.585442 0.196425 0.907840 F\n0.428626 0.588146 0.802260 F\n0.071374 0.088146 0.802260 F\n0.904046 0.437443 0.684629 F\n0.069272 0.801270 0.558883 F\n0.595954 0.937443 0.684629 F\n0.430728 0.301270 0.558883 F\n0.569272 0.698730 0.441117 F\n0.404046 0.062557 0.315371 F\n0.930728 0.198730 0.441117 F\n0.095954 0.562557 0.315371 F\n0.928626 0.911854 0.197740 F\n0.571374 0.411854 0.197740 F\n0.414558 0.803575 0.092160 F\n0.085442 0.303575 0.092160 F\n",
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{
"id": "mp-849228",
"created_at": "2022-09-04T14:39:26.949041Z",
"structure_string": "Li4 Fe4 F16\n1.0\n7.781221 0.000000 0.000000\n0.000000 6.053745 0.000000\n0.000000 5.572401 8.872058\nLi Fe F\n4 4 16\ndirect\n0.031438 0.678132 0.232923 Li\n0.531438 0.321868 0.267077 Li\n0.468562 0.678132 0.732923 Li\n0.968562 0.321868 0.767077 Li\n0.320253 0.330222 0.559662 Fe\n0.820253 0.669778 0.940338 Fe\n0.179747 0.330222 0.059662 Fe\n0.679747 0.669778 0.440338 Fe\n0.192663 0.257780 0.728634 F\n0.153660 0.492197 0.413005 F\n0.854485 0.006123 0.894727 F\n0.510578 0.473940 0.393620 F\n0.010578 0.526060 0.106380 F\n0.653660 0.507803 0.086995 F\n0.354485 0.993877 0.605273 F\n0.307337 0.257780 0.228634 F\n0.692663 0.742220 0.771366 F\n0.645515 0.006123 0.394727 F\n0.346340 0.492197 0.913005 F\n0.989422 0.473940 0.893620 F\n0.489422 0.526060 0.606380 F\n0.145515 0.993877 0.105273 F\n0.846340 0.507803 0.586995 F\n0.807337 0.742220 0.271366 F\n",
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"formula_full": "Li4 Fe4 F16",
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{
"id": "mp-849229",
"created_at": "2022-09-04T14:48:29.850135Z",
"structure_string": "H40 N8 O40\n1.0\n7.650433 0.000000 0.000000\n0.000000 6.320250 0.000000\n0.000000 0.856768 16.834629\nH N O\n40 8 40\ndirect\n0.343386 0.193991 0.973194 H\n0.140411 0.185747 0.938363 H\n0.149749 0.701931 0.958747 H\n0.310312 0.216791 0.872843 H\n0.352201 0.680998 0.928755 H\n0.198828 0.737933 0.856373 H\n0.426924 0.443479 0.793794 H\n0.268077 0.318185 0.754942 H\n0.062716 0.821784 0.760497 H\n0.768077 0.681815 0.745058 H\n0.267462 0.806684 0.743867 H\n0.926924 0.556521 0.706206 H\n0.767462 0.193316 0.756133 H\n0.562716 0.178216 0.739503 H\n0.810312 0.783209 0.627157 H\n0.698828 0.262067 0.643627 H\n0.640411 0.814253 0.561637 H\n0.843386 0.806009 0.526806 H\n0.852201 0.319002 0.571245 H\n0.649749 0.298069 0.541253 H\n0.350251 0.701931 0.458747 H\n0.147799 0.680998 0.428755 H\n0.156614 0.193991 0.473194 H\n0.359589 0.185747 0.438363 H\n0.301172 0.737933 0.356373 H\n0.189688 0.216791 0.372843 H\n0.437284 0.821784 0.260497 H\n0.232538 0.806684 0.243867 H\n0.073076 0.443479 0.293794 H\n0.732538 0.193316 0.256133 H\n0.231923 0.318185 0.254942 H\n0.937284 0.178216 0.239503 H\n0.731923 0.681815 0.245058 H\n0.573076 0.556521 0.206206 H\n0.801172 0.262067 0.143627 H\n0.647799 0.319002 0.071245 H\n0.689688 0.783209 0.127157 H\n0.850251 0.298069 0.041253 H\n0.859589 0.814253 0.061637 H\n0.656614 0.806009 0.026806 H\n0.850836 0.236648 0.898279 N\n0.655901 0.716333 0.887332 N\n0.350836 0.763352 0.601721 N\n0.155901 0.283667 0.612668 N\n0.844099 0.716333 0.387332 N\n0.649164 0.236648 0.398279 N\n0.344099 0.283667 0.112668 N\n0.149164 0.763352 0.101721 N\n0.954275 0.234289 0.960015 O\n0.270146 0.146373 0.927186 O\n0.690250 0.239228 0.908813 O\n0.551554 0.726842 0.947789 O\n0.225242 0.652063 0.914047 O\n0.814886 0.744812 0.896476 O\n0.920890 0.236135 0.830687 O\n0.369685 0.304438 0.791810 O\n0.590310 0.678131 0.820345 O\n0.178595 0.841455 0.784724 O\n0.869685 0.695562 0.708190 O\n0.678595 0.158545 0.715276 O\n0.420890 0.763865 0.669313 O\n0.090310 0.321869 0.679655 O\n0.190250 0.760772 0.591187 O\n0.770146 0.853627 0.572814 O\n0.314886 0.255188 0.603524 O\n0.454275 0.765711 0.539985 O\n0.725242 0.347937 0.585953 O\n0.051554 0.273158 0.552211 O\n0.948446 0.726842 0.447789 O\n0.274758 0.652063 0.414047 O\n0.545725 0.234289 0.460015 O\n0.685114 0.744812 0.396476 O\n0.229854 0.146373 0.427186 O\n0.809750 0.239228 0.408813 O\n0.909690 0.678131 0.320345 O\n0.579110 0.236135 0.330687 O\n0.321405 0.841455 0.284724 O\n0.130315 0.304438 0.291810 O\n0.821405 0.158545 0.215276 O\n0.409690 0.321869 0.179655 O\n0.630315 0.695562 0.208190 O\n0.079110 0.763865 0.169313 O\n0.185114 0.255188 0.103524 O\n0.774758 0.347937 0.085953 O\n0.448446 0.273158 0.052211 O\n0.309750 0.760772 0.091187 O\n0.729854 0.853627 0.072814 O\n0.045725 0.765711 0.039985 O\n",
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"formula_full": "H40 N8 O40",
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{
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