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{
"id": "mp-1209198",
"created_at": "2022-09-04T14:42:18.708422Z",
"structure_string": "Rb4 Tl4 Cl8\n1.0\n9.352177 0.000000 0.000000\n0.000000 9.352177 0.000000\n-4.676089 -4.676089 6.617351\nRb Tl Cl\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Rb\n0.625000 0.375000 0.250000 Rb\n0.625000 0.375000 0.750000 Rb\n0.125000 0.375000 0.750000 Rb\n0.125000 0.375000 0.250000 Tl\n0.125000 0.875000 0.250000 Tl\n0.125000 0.875000 0.750000 Tl\n0.625000 0.875000 0.750000 Tl\n0.369503 0.123872 0.246903 Cl\n0.877400 0.123031 0.246903 Cl\n0.373031 0.119503 0.746903 Cl\n0.880497 0.626128 0.253097 Cl\n0.373872 0.627400 0.746903 Cl\n0.372600 0.626969 0.253097 Cl\n0.876969 0.630497 0.753097 Cl\n0.876128 0.122600 0.753097 Cl\n",
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{
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"structure_string": "Sc2 Ga4\n1.0\n-2.061328 3.313288 3.990843\n2.061328 -3.313288 3.990843\n2.061328 3.313288 -3.990843\nSc Ga\n2 4\ndirect\n0.689298 0.439298 0.250000 Sc\n0.310702 0.560702 0.750000 Sc\n0.295943 0.841959 0.453984 Ga\n0.704057 0.158041 0.546016 Ga\n0.887974 0.841959 0.046016 Ga\n0.112026 0.158041 0.953984 Ga\n",
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},
{
"id": "mp-1191330",
"created_at": "2022-09-04T14:42:18.718490Z",
"structure_string": "Ce4 V4 O16\n1.0\n7.256726 0.000000 0.000000\n0.000000 6.732946 0.000000\n0.000000 4.792943 6.835269\nCe V O\n4 4 16\ndirect\n0.346701 0.814452 0.783364 Ce\n0.153299 0.814452 0.283364 Ce\n0.653299 0.185548 0.216636 Ce\n0.846701 0.185548 0.716636 Ce\n0.336609 0.309736 0.800745 V\n0.163391 0.309736 0.300745 V\n0.663391 0.690264 0.199255 V\n0.836609 0.690264 0.699255 V\n0.507667 0.170738 0.746300 O\n0.992333 0.170738 0.246300 O\n0.492333 0.829262 0.253700 O\n0.007667 0.829262 0.753700 O\n0.154419 0.103875 0.888676 O\n0.345581 0.103875 0.388676 O\n0.845581 0.896125 0.111324 O\n0.654419 0.896125 0.611324 O\n0.395542 0.346860 0.983943 O\n0.104458 0.346860 0.483943 O\n0.604458 0.653140 0.016057 O\n0.895542 0.653140 0.516057 O\n0.280192 0.611999 0.618253 O\n0.219808 0.611999 0.118253 O\n0.719808 0.388001 0.381747 O\n0.780192 0.388001 0.881747 O\n",
"nsites": 24,
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"elements": [
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"density": 5.072728669881352,
"density_atomic": 0.07186373320400974,
"volume": 333.9653943647459,
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"formula_full": "Ce4 V4 O16",
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"spacegroup": 14
},
{
"id": "mp-1179337",
"created_at": "2022-09-04T14:42:18.719362Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.282808 0.000000 0.000000\n-0.022414 6.311215 0.000000\n-0.110444 -0.077852 6.726353\nSr H O\n1 16 10\ndirect\n0.992021 0.999991 0.990663 Sr\n0.670974 0.655371 0.683787 H\n0.753594 0.887580 0.635521 H\n0.330959 0.322909 0.692163 H\n0.275558 0.073145 0.687682 H\n0.075682 0.719854 0.687947 H\n0.327355 0.670119 0.690992 H\n0.674634 0.328868 0.688846 H\n0.926724 0.283347 0.684158 H\n0.267115 0.075707 0.310252 H\n0.326785 0.325673 0.304312 H\n0.665563 0.680327 0.306743 H\n0.719201 0.933474 0.300310 H\n0.672763 0.331059 0.306814 H\n0.922137 0.263883 0.313071 H\n0.323907 0.672327 0.303274 H\n0.076708 0.736672 0.315160 H\n0.496927 0.497665 0.608230 O\n0.499207 0.500882 0.385462 O\n0.784152 0.768215 0.722545 O\n0.229720 0.210877 0.742356 O\n0.214913 0.773909 0.737172 O\n0.791641 0.229785 0.735247 O\n0.218697 0.213746 0.259688 O\n0.769489 0.791780 0.258851 O\n0.780821 0.222741 0.258825 O\n0.212755 0.778319 0.256866 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 1.6420273748594696,
"density_atomic": 0.10123189005323,
"volume": 266.71437217859705,
"volume_molar": 5.9488573776834786,
"formula_full": "Sr1 H16 O10",
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"formula_anonymous": "AB10C16",
"energy": -141.6177281,
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"updated_at": "2021-11-28T01:35:45.760000Z",
"spacegroup": 1
},
{
"id": "mp-29147",
"created_at": "2022-09-04T14:42:18.719876Z",
"structure_string": "Mo8 Cl40\n1.0\n12.381374 0.000000 0.000000\n0.000000 9.727820 0.000000\n0.000000 4.375368 12.204592\nMo Cl\n8 40\ndirect\n0.624516 0.694368 0.793594 Mo\n0.124516 0.305632 0.706406 Mo\n0.375484 0.305632 0.206406 Mo\n0.875484 0.694368 0.293594 Mo\n0.627950 0.119374 0.685542 Mo\n0.127950 0.880626 0.814458 Mo\n0.372050 0.880626 0.314458 Mo\n0.872050 0.119374 0.185542 Mo\n0.734395 0.527778 0.912037 Cl\n0.234395 0.472222 0.587963 Cl\n0.265605 0.472222 0.087963 Cl\n0.765605 0.527778 0.412037 Cl\n0.511163 0.531820 0.758301 Cl\n0.011163 0.468180 0.741699 Cl\n0.488837 0.468180 0.241699 Cl\n0.988837 0.531820 0.258301 Cl\n0.980744 0.908673 0.165449 Cl\n0.480744 0.091327 0.334551 Cl\n0.019256 0.091327 0.834551 Cl\n0.519256 0.908673 0.665449 Cl\n0.764433 0.093686 0.050146 Cl\n0.264433 0.906314 0.449854 Cl\n0.235567 0.906314 0.949854 Cl\n0.735567 0.093686 0.550146 Cl\n0.978015 0.095885 0.335034 Cl\n0.478015 0.904115 0.164966 Cl\n0.021985 0.904115 0.664966 Cl\n0.521985 0.095885 0.835034 Cl\n0.984117 0.284163 0.068907 Cl\n0.484117 0.715837 0.431093 Cl\n0.015883 0.715837 0.931093 Cl\n0.515883 0.284163 0.568907 Cl\n0.759103 0.282503 0.220128 Cl\n0.259103 0.717497 0.279872 Cl\n0.240897 0.717497 0.779872 Cl\n0.740897 0.282503 0.720128 Cl\n0.765996 0.905058 0.313335 Cl\n0.265996 0.094942 0.186665 Cl\n0.234004 0.094942 0.686665 Cl\n0.734004 0.905058 0.813335 Cl\n0.768646 0.717506 0.144938 Cl\n0.268646 0.282494 0.355062 Cl\n0.231354 0.282494 0.855062 Cl\n0.731354 0.717506 0.644938 Cl\n0.982117 0.722221 0.429130 Cl\n0.482117 0.277779 0.070870 Cl\n0.017883 0.277779 0.570870 Cl\n0.517883 0.722221 0.929130 Cl\n",
"nsites": 48,
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"elements": [
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],
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"density": 2.4689943369578864,
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"volume": 1469.9671648479482,
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"formula_full": "Mo8 Cl40",
"formula_reduced": "MoCl5",
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"energy": -222.31620974,
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{
"id": "mp-30216",
"created_at": "2022-09-04T14:42:18.724180Z",
"structure_string": "K4 Re2 I12\n1.0\n8.234729 0.000000 0.000000\n0.000000 8.050913 0.000000\n0.000000 8.024104 11.499309\nK Re I\n4 2 12\ndirect\n0.561891 0.769253 0.250870 K\n0.938109 0.769253 0.750870 K\n0.438109 0.230747 0.749130 K\n0.061891 0.230747 0.249130 K\n0.000000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.809608 0.812278 0.464961 I\n0.190392 0.187722 0.535039 I\n0.495729 0.330882 0.234751 I\n0.309608 0.187722 0.035039 I\n0.504271 0.669118 0.765249 I\n0.995729 0.669118 0.265249 I\n0.222830 0.717758 0.971312 I\n0.277170 0.717758 0.471312 I\n0.777170 0.282242 0.028688 I\n0.722830 0.282242 0.528688 I\n0.004271 0.330882 0.734751 I\n0.690392 0.812278 0.964961 I\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.468774884575391,
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"formula_full": "K4 Re2 I12",
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{
"id": "mp-1227649",
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"structure_string": "Ca4 Se8 O22\n1.0\n3.587471 7.526384 0.000000\n-3.587471 7.526384 0.000000\n0.000000 5.674802 10.772335\nCa Se O\n4 8 22\ndirect\n0.228522 0.727952 0.928410 Ca\n0.261898 0.778384 0.572632 Ca\n0.778384 0.261898 0.072632 Ca\n0.727952 0.228522 0.428410 Ca\n0.622911 0.942768 0.325531 Se\n0.063157 0.372250 0.176291 Se\n0.372250 0.063157 0.676291 Se\n0.942768 0.622911 0.825531 Se\n0.360622 0.838319 0.093002 Se\n0.179540 0.662059 0.383885 Se\n0.662059 0.179540 0.883885 Se\n0.838319 0.360622 0.593002 Se\n0.508103 0.645394 0.012882 O\n0.345501 0.492718 0.482498 O\n0.492718 0.345501 0.982498 O\n0.645394 0.508103 0.512882 O\n0.113775 0.925361 0.094365 O\n0.059264 0.893411 0.421186 O\n0.893411 0.059264 0.921186 O\n0.925361 0.113775 0.594365 O\n0.636899 0.927847 0.188952 O\n0.071667 0.366006 0.312868 O\n0.366006 0.071667 0.812868 O\n0.927847 0.636899 0.688952 O\n0.391421 0.990729 0.425700 O\n0.013082 0.603977 0.075570 O\n0.603977 0.013082 0.575570 O\n0.990729 0.391421 0.925700 O\n0.641809 0.152442 0.293122 O\n0.859940 0.345874 0.206517 O\n0.345874 0.859940 0.706517 O\n0.152442 0.641809 0.793122 O\n0.394472 0.665726 0.249389 O\n0.665726 0.394472 0.749389 O\n",
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"formula_full": "Ca4 Se8 O22",
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{
"id": "mp-562420",
"created_at": "2022-09-04T14:42:18.730487Z",
"structure_string": "Cs12 Cl4 O4\n1.0\n4.517953 0.000000 0.000000\n0.000000 9.696472 0.000000\n0.000000 0.000000 16.665954\nCs Cl O\n12 4 4\ndirect\n0.750000 0.712023 0.291639 Cs\n0.250000 0.025923 0.401726 Cs\n0.250000 0.525923 0.098274 Cs\n0.250000 0.787977 0.791639 Cs\n0.750000 0.827520 0.001071 Cs\n0.250000 0.287977 0.708361 Cs\n0.250000 0.172480 0.998929 Cs\n0.750000 0.474077 0.901726 Cs\n0.250000 0.672480 0.501071 Cs\n0.750000 0.327520 0.498929 Cs\n0.750000 0.212023 0.208361 Cs\n0.750000 0.974077 0.598274 Cs\n0.750000 0.577457 0.672459 Cl\n0.250000 0.422543 0.327541 Cl\n0.250000 0.922543 0.172459 Cl\n0.750000 0.077457 0.827541 Cl\n0.250000 0.166492 0.561722 O\n0.750000 0.833508 0.438278 O\n0.750000 0.333508 0.061722 O\n0.250000 0.666492 0.938278 O\n",
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{
"id": "mp-722516",
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"structure_string": "Zn4 P2 H2 O10\n1.0\n5.611304 0.000000 0.000000\n0.266906 5.751391 0.000000\n1.406804 1.313404 6.298733\nZn P H O\n4 2 2 10\ndirect\n0.386970 0.250945 0.500090 Zn\n0.613030 0.749055 0.499910 Zn\n0.028133 0.740099 0.811695 Zn\n0.971867 0.259901 0.188305 Zn\n0.837035 0.250731 0.723288 P\n0.162965 0.749269 0.276712 P\n0.429140 0.920044 0.820475 H\n0.570860 0.079956 0.179525 H\n0.775658 0.994659 0.847229 O\n0.224342 0.005341 0.152771 O\n0.941798 0.389257 0.865421 O\n0.058202 0.610743 0.134579 O\n0.601188 0.379170 0.665372 O\n0.398812 0.620830 0.334628 O\n0.970536 0.751021 0.486719 O\n0.029464 0.248979 0.513281 O\n0.357791 0.896657 0.702178 O\n0.642209 0.103343 0.297822 O\n",
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{
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"structure_string": "Na12 Mg4 C8 Cl4 O24\n1.0\n0.000000 7.091562 7.091562\n7.091562 0.000000 7.091562\n7.091562 7.091562 0.000000\nNa Mg C Cl O\n12 4 8 4 24\ndirect\n0.725369 0.725369 0.274631 Na\n0.274631 0.725369 0.725369 Na\n0.725369 0.274631 0.274631 Na\n0.725369 0.274631 0.725369 Na\n0.274631 0.274631 0.725369 Na\n0.975369 0.524631 0.975369 Na\n0.975369 0.524631 0.524631 Na\n0.524631 0.975369 0.975369 Na\n0.524631 0.975369 0.524631 Na\n0.975369 0.975369 0.524631 Na\n0.274631 0.725369 0.274631 Na\n0.524631 0.524631 0.975369 Na\n0.125000 0.625000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.908358 0.908358 0.274926 C\n0.908358 0.908358 0.908358 C\n0.274926 0.908358 0.908358 C\n0.908358 0.274926 0.908358 C\n0.341642 0.341642 0.975074 C\n0.341642 0.341642 0.341642 C\n0.975074 0.341642 0.341642 C\n0.341642 0.975074 0.341642 C\n0.625000 0.125000 0.625000 Cl\n0.125000 0.625000 0.625000 Cl\n0.625000 0.625000 0.625000 Cl\n0.625000 0.625000 0.125000 Cl\n0.016096 0.942739 0.764323 O\n0.276842 0.764323 0.942739 O\n0.764323 0.942739 0.276842 O\n0.942739 0.016096 0.276842 O\n0.942739 0.764323 0.016096 O\n0.764323 0.016096 0.942739 O\n0.276842 0.942739 0.016096 O\n0.016096 0.764323 0.276842 O\n0.764323 0.276842 0.016096 O\n0.942739 0.276842 0.764323 O\n0.233904 0.485677 0.973158 O\n0.973158 0.307261 0.233904 O\n0.485677 0.233904 0.307261 O\n0.973158 0.233904 0.485677 O\n0.307261 0.485677 0.233904 O\n0.307261 0.233904 0.973158 O\n0.485677 0.307261 0.973158 O\n0.973158 0.485677 0.307261 O\n0.016096 0.276842 0.942739 O\n0.233904 0.307261 0.485677 O\n0.307261 0.973158 0.485677 O\n0.485677 0.973158 0.233904 O\n0.233904 0.973158 0.307261 O\n0.276842 0.016096 0.764323 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-Mg-Na-O",
"density": 2.3163699840569345,
"density_atomic": 0.0729033752214743,
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"volume_molar": 8.260441634842346,
"formula_full": "Na12 Mg4 C8 Cl4 O24",
"formula_reduced": "Na3MgC2ClO6",
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"formation_energy": null,
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"band_gap": 4.1751,
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"updated_at": "2021-11-28T01:35:43.879000Z",
"spacegroup": 203
},
{
"id": "mp-1208450",
"created_at": "2022-09-04T14:42:18.738268Z",
"structure_string": "Th2 As3\n1.0\n8.809555 0.000000 0.000000\n0.000000 8.809555 0.000000\n0.000000 0.000000 32.845132\nTh As\n2 3\ndirect\n0.500000 0.500000 0.281916 Th\n0.500000 0.500000 0.718084 Th\n0.500000 0.500000 0.642713 As\n0.500000 0.500000 0.357287 As\n0.500000 0.500000 0.000000 As\n",
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"elements": [
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],
"chemical_system": "As-Th",
"density": 0.44873410814600356,
"density_atomic": 0.00196151236485934,
"volume": 2549.053520933858,
"volume_molar": 307.01518215674605,
"formula_full": "Th2 As3",
"formula_reduced": "Th2As3",
"formula_anonymous": "A2B3",
"energy": -15.89404678,
"energy_per_atom": -3.178809356,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.89404678,
"band_gap": 0.1217999999999999,
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"updated_at": "2021-11-28T01:35:44.281000Z",
"spacegroup": 123
},
{
"id": "mp-766942",
"created_at": "2022-09-04T14:42:18.743455Z",
"structure_string": "Li8 Mn4 F20\n1.0\n6.564446 0.000000 0.000000\n0.000000 7.661883 0.000000\n0.000000 0.000000 8.125975\nLi Mn F\n8 4 20\ndirect\n0.023018 0.768137 0.919288 Li\n0.023018 0.768137 0.580712 Li\n0.476982 0.268137 0.419288 Li\n0.476982 0.268137 0.080712 Li\n0.523018 0.731863 0.919288 Li\n0.523018 0.731863 0.580712 Li\n0.976982 0.231863 0.419288 Li\n0.976982 0.231863 0.080712 Li\n0.235177 0.393335 0.750000 Mn\n0.264823 0.893335 0.250000 Mn\n0.735177 0.106665 0.750000 Mn\n0.764823 0.606665 0.250000 Mn\n0.025535 0.063541 0.250000 F\n0.081860 0.599855 0.750000 F\n0.077343 0.710141 0.250000 F\n0.218316 0.352614 0.984412 F\n0.218316 0.352614 0.515588 F\n0.281684 0.852614 0.484412 F\n0.281684 0.852614 0.015588 F\n0.422657 0.210141 0.750000 F\n0.418140 0.099855 0.250000 F\n0.474465 0.563541 0.750000 F\n0.525535 0.436459 0.250000 F\n0.581860 0.900145 0.750000 F\n0.577343 0.789859 0.250000 F\n0.718316 0.147386 0.515588 F\n0.718316 0.147386 0.984412 F\n0.781684 0.647386 0.015588 F\n0.781684 0.647386 0.484412 F\n0.922657 0.289859 0.750000 F\n0.918140 0.400145 0.250000 F\n0.974465 0.936459 0.750000 F\n",
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"elements": [
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],
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"density": 2.6622319144752185,
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"formula_full": "Li8 Mn4 F20",
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"updated_at": "2021-11-28T01:35:43.643000Z",
"spacegroup": 62
}
]
}