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{
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{
"id": "mp-1026629",
"created_at": "2022-09-04T14:44:09.021037Z",
"structure_string": "Rb1 Mg14 C1\n1.0\n6.468186 0.000000 0.000000\n-3.234093 5.601613 0.000000\n0.000000 0.000000 10.399239\nRb Mg C\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.178494 0.839246 0.125000 Mg\n0.149238 0.824619 0.625000 Mg\n0.660754 0.321506 0.125000 Mg\n0.675381 0.350762 0.625000 Mg\n0.660754 0.839246 0.125000 Mg\n0.675381 0.824619 0.625000 Mg\n0.326845 0.173155 0.411296 Mg\n0.326845 0.173155 0.838704 Mg\n0.326845 0.653690 0.411296 Mg\n0.326845 0.653690 0.838704 Mg\n0.846310 0.173155 0.411296 Mg\n0.846310 0.173155 0.838704 Mg\n0.833333 0.666667 0.365646 Mg\n0.833333 0.666667 0.884354 Mg\n0.166667 0.333333 0.625000 C\n",
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{
"id": "mp-5414",
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"structure_string": "Na2 Sb2 S4\n1.0\n4.198144 4.121097 0.000000\n-4.198144 4.121097 0.000000\n0.000000 3.846893 5.738472\nNa Sb S\n2 2 4\ndirect\n0.633782 0.366218 0.750000 Na\n0.366218 0.633782 0.250000 Na\n0.900420 0.099580 0.250000 Sb\n0.099580 0.900420 0.750000 Sb\n0.130467 0.314524 0.763811 S\n0.685476 0.869533 0.736189 S\n0.869533 0.685476 0.236189 S\n0.314524 0.130467 0.263811 S\n",
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{
"id": "mp-1176075",
"created_at": "2022-09-04T14:44:09.027453Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.993319 0.000000 0.000000\n0.908849 5.033909 0.000000\n1.075712 1.753103 11.312369\nLi Mn Co O\n9 2 5 16\ndirect\n0.740276 0.563994 0.931445 Li\n0.742689 0.819829 0.680716 Li\n0.267649 0.680927 0.802523 Li\n0.265145 0.931043 0.564472 Li\n0.747712 0.074321 0.444493 Li\n0.748933 0.311781 0.195264 Li\n0.245833 0.434525 0.060627 Li\n0.252559 0.190171 0.322882 Li\n0.504344 0.375220 0.627621 Li\n0.995757 0.997715 0.996595 Mn\n0.002648 0.251031 0.747531 Mn\n0.994789 0.505263 0.508007 Co\n0.998874 0.746980 0.254045 Co\n0.503579 0.628103 0.381257 Co\n0.493236 0.865821 0.123931 Co\n0.497732 0.122750 0.873224 Co\n0.874176 0.680438 0.085854 O\n0.867193 0.932233 0.850645 O\n0.357637 0.806319 0.966137 O\n0.366096 0.045077 0.733219 O\n0.903598 0.163069 0.606885 O\n0.864059 0.423601 0.348302 O\n0.361882 0.553039 0.209056 O\n0.368820 0.323333 0.462164 O\n0.638827 0.431342 0.788403 O\n0.647778 0.720865 0.527388 O\n0.110739 0.568943 0.665026 O\n0.142002 0.829946 0.400044 O\n0.629107 0.942037 0.276209 O\n0.627211 0.188368 0.023188 O\n0.126992 0.310511 0.902055 O\n0.112128 0.081407 0.140791 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.11253866084178644,
"volume": 284.3467281433845,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-1200878",
"created_at": "2022-09-04T14:44:09.030043Z",
"structure_string": "K4 Sb8 P4 O32\n1.0\n3.595840 6.263720 0.000000\n-3.595840 6.263720 0.000000\n0.000000 1.588625 15.177850\nK Sb P O\n4 8 4 32\ndirect\n0.091079 0.848375 0.887997 K\n0.848375 0.091079 0.387997 K\n0.907939 0.148748 0.118534 K\n0.148748 0.907939 0.618534 K\n0.622017 0.876583 0.748235 Sb\n0.876583 0.622017 0.248235 Sb\n0.379354 0.125256 0.254815 Sb\n0.125256 0.379354 0.754815 Sb\n0.546381 0.809984 0.064709 Sb\n0.809984 0.546381 0.564709 Sb\n0.455585 0.192888 0.938340 Sb\n0.192888 0.455585 0.438340 Sb\n0.287245 0.513220 0.107489 P\n0.513220 0.287245 0.607489 P\n0.713746 0.489428 0.895288 P\n0.489428 0.713746 0.395288 P\n0.939746 0.695776 0.748875 O\n0.695776 0.939746 0.248875 O\n0.061415 0.305172 0.254715 O\n0.305172 0.061415 0.754715 O\n0.259036 0.413869 0.855199 O\n0.413869 0.259036 0.355199 O\n0.750226 0.586592 0.145149 O\n0.586592 0.750226 0.645149 O\n0.332530 0.003294 0.974112 O\n0.003294 0.332530 0.474112 O\n0.667942 0.002006 0.029615 O\n0.002006 0.667942 0.529615 O\n0.342186 0.979788 0.160610 O\n0.979788 0.342186 0.660610 O\n0.661975 0.017436 0.843910 O\n0.017436 0.661975 0.343910 O\n0.562131 0.660274 0.826762 O\n0.660274 0.562131 0.326762 O\n0.441681 0.337172 0.173787 O\n0.337172 0.441681 0.673787 O\n0.244686 0.408192 0.033296 O\n0.408192 0.244686 0.533296 O\n0.753039 0.597023 0.969175 O\n0.597023 0.753039 0.469175 O\n0.616531 0.355817 0.939110 O\n0.355817 0.616531 0.439110 O\n0.380624 0.650792 0.064261 O\n0.650792 0.380624 0.564261 O\n0.073526 0.674163 0.155680 O\n0.674163 0.073526 0.655680 O\n0.930290 0.327960 0.849017 O\n0.327960 0.930290 0.349017 O\n",
"nsites": 48,
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"elements": [
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"P",
"O"
],
"chemical_system": "K-O-P-Sb",
"density": 4.289954431276818,
"density_atomic": 0.07020503987652432,
"volume": 683.7115979767514,
"volume_molar": 8.577932254709433,
"formula_full": "K4 Sb8 P4 O32",
"formula_reduced": "KSb2PO8",
"formula_anonymous": "ABC2D8",
"energy": -324.04571256,
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"spacegroup": 9
},
{
"id": "mp-1180532",
"created_at": "2022-09-04T14:44:09.032091Z",
"structure_string": "Li2 Cl2 O14\n1.0\n3.764754 -6.520745 0.000000\n3.764754 6.520745 0.000000\n0.000000 0.000000 5.523671\nLi Cl O\n2 2 14\ndirect\n0.000000 0.000000 0.747888 Li\n0.000000 0.000000 0.247888 Li\n0.666667 0.333333 0.503331 Cl\n0.333333 0.666667 0.003331 Cl\n0.666667 0.333333 0.766703 O\n0.333333 0.666667 0.266703 O\n0.561300 0.122599 0.414451 O\n0.877401 0.438700 0.414451 O\n0.561300 0.438700 0.414451 O\n0.438700 0.877401 0.914451 O\n0.122599 0.561300 0.914451 O\n0.438700 0.561300 0.914451 O\n0.893851 0.787702 0.997597 O\n0.212298 0.106149 0.997597 O\n0.893851 0.106149 0.997597 O\n0.106149 0.212298 0.497597 O\n0.787702 0.893851 0.497597 O\n0.106149 0.893851 0.497597 O\n",
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"elements": [
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"density": 1.8906279690292245,
"density_atomic": 0.06637138581952555,
"volume": 271.20120783593234,
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"formula_full": "Li2 Cl2 O14",
"formula_reduced": "LiClO7",
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"spacegroup": 186
},
{
"id": "mp-1095882",
"created_at": "2022-09-04T14:44:09.041908Z",
"structure_string": "Ti1 V2 Mo1\n1.0\n-5.273727 5.418619 7.408159\n5.273727 -5.418619 7.408159\n5.273727 5.418619 -7.408159\nTi V Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.769370 0.000000 0.769370 V\n0.230630 0.000000 0.230630 V\n0.500000 0.000000 0.500000 Mo\n",
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{
"id": "mp-864650",
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"structure_string": "Ta2 Os1 W1\n1.0\n0.000000 3.214603 3.214603\n3.214603 0.000000 3.214603\n3.214603 3.214603 0.000000\nTa Os W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 W\n",
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{
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"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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{
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"structure_string": "Na4 Bi4 P16 O48\n1.0\n13.305968 0.000000 0.000000\n0.000000 7.299158 0.000000\n0.000000 7.242056 9.984092\nNa Bi P O\n4 4 16 48\ndirect\n0.778572 0.934624 0.563698 Na\n0.278572 0.065376 0.936302 Na\n0.221428 0.065376 0.436302 Na\n0.721428 0.934624 0.063698 Na\n0.780875 0.534405 0.477703 Bi\n0.280875 0.465595 0.022297 Bi\n0.219125 0.465595 0.522297 Bi\n0.719125 0.534405 0.977703 Bi\n0.614103 0.113301 0.764368 P\n0.871999 0.342124 0.803659 P\n0.628001 0.342124 0.303659 P\n0.128001 0.657876 0.196341 P\n0.601262 0.008207 0.241394 P\n0.101262 0.991793 0.258606 P\n0.398738 0.991793 0.758606 P\n0.898738 0.008207 0.741394 P\n0.371999 0.657876 0.696341 P\n0.114103 0.886699 0.735632 P\n0.910065 0.569843 0.200165 P\n0.885897 0.113301 0.264368 P\n0.589935 0.569843 0.700165 P\n0.089935 0.430157 0.799835 P\n0.410065 0.430157 0.299835 P\n0.385897 0.886699 0.235632 P\n0.477992 0.647608 0.636791 O\n0.977992 0.352392 0.863209 O\n0.522008 0.352392 0.363209 O\n0.022008 0.647608 0.136791 O\n0.660314 0.660601 0.583868 O\n0.160314 0.339399 0.916132 O\n0.339686 0.339399 0.416132 O\n0.839686 0.660601 0.083868 O\n0.290705 0.682348 0.603872 O\n0.790705 0.317652 0.896128 O\n0.709295 0.317652 0.396128 O\n0.209295 0.682348 0.103872 O\n0.664986 0.801268 0.292135 O\n0.164986 0.198732 0.207865 O\n0.335014 0.198732 0.707865 O\n0.835014 0.801268 0.792135 O\n0.365781 0.472862 0.844024 O\n0.645283 0.906821 0.899056 O\n0.865781 0.527138 0.655976 O\n0.134219 0.472862 0.344024 O\n0.608593 0.635162 0.793607 O\n0.108593 0.364838 0.706393 O\n0.391407 0.364838 0.206393 O\n0.891407 0.635162 0.293607 O\n0.812403 0.211120 0.151187 O\n0.312403 0.788880 0.348813 O\n0.187597 0.788880 0.848813 O\n0.687597 0.211120 0.651187 O\n0.124253 0.902632 0.169370 O\n0.624253 0.097368 0.330630 O\n0.875747 0.097368 0.830630 O\n0.375747 0.902632 0.669370 O\n0.987369 0.072589 0.211898 O\n0.487369 0.927411 0.288102 O\n0.012631 0.927411 0.788102 O\n0.512631 0.072589 0.711898 O\n0.891961 0.192858 0.592863 O\n0.391961 0.807142 0.907137 O\n0.108039 0.807142 0.407137 O\n0.608039 0.192858 0.092863 O\n0.919114 0.297660 0.289843 O\n0.419114 0.702340 0.210157 O\n0.080886 0.702340 0.710157 O\n0.580886 0.297660 0.789843 O\n0.854717 0.906821 0.399056 O\n0.354717 0.093179 0.100944 O\n0.145283 0.093179 0.600944 O\n0.634219 0.527138 0.155976 O\n",
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{
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"structure_string": "K4 Al4 Sb16\n1.0\n4.279202 0.000000 0.000000\n0.000000 10.550591 0.000000\n0.000000 0.000000 18.289907\nK Al Sb\n4 4 16\ndirect\n0.250000 0.323646 0.934435 K\n0.750000 0.676354 0.065565 K\n0.250000 0.823646 0.565565 K\n0.750000 0.176354 0.434435 K\n0.250000 0.180786 0.131627 Al\n0.750000 0.819214 0.868373 Al\n0.250000 0.680786 0.368373 Al\n0.750000 0.319214 0.631627 Al\n0.750000 0.828794 0.399110 Sb\n0.250000 0.171206 0.600890 Sb\n0.750000 0.328794 0.100890 Sb\n0.250000 0.671206 0.899110 Sb\n0.750000 0.387100 0.774618 Sb\n0.250000 0.612900 0.225382 Sb\n0.750000 0.887100 0.725382 Sb\n0.250000 0.112900 0.274618 Sb\n0.750000 0.535820 0.549682 Sb\n0.250000 0.464180 0.450318 Sb\n0.750000 0.035820 0.950318 Sb\n0.250000 0.964180 0.049682 Sb\n0.750000 0.929840 0.252872 Sb\n0.250000 0.070160 0.747128 Sb\n0.750000 0.429840 0.247128 Sb\n0.250000 0.570160 0.752872 Sb\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-K-Sb",
"density": 4.449152085753817,
"density_atomic": 0.029064320166276872,
"volume": 825.7547351080667,
"volume_molar": 20.720046866905385,
"formula_full": "K4 Al4 Sb16",
"formula_reduced": "KAlSb4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:33.645000Z",
"spacegroup": 62
},
{
"id": "mp-943469",
"created_at": "2022-09-04T14:44:09.021101Z",
"structure_string": "Li4 Mn4 H4 S4 O20\n1.0\n5.591860 0.000000 0.000000\n0.000000 7.677604 0.000000\n0.000000 3.571458 9.316813\nLi Mn H S O\n4 4 4 4 20\ndirect\n0.438944 0.688169 0.085720 Li\n0.938944 0.811831 0.914280 Li\n0.561056 0.311831 0.914280 Li\n0.061056 0.188169 0.085720 Li\n0.765983 0.875640 0.555949 Mn\n0.265983 0.624360 0.444051 Mn\n0.234017 0.124360 0.444051 Mn\n0.734017 0.375640 0.555949 Mn\n0.499280 0.402892 0.330711 H\n0.999280 0.097108 0.669289 H\n0.500720 0.597108 0.669289 H\n0.000720 0.902892 0.330711 H\n0.061214 0.507449 0.791355 S\n0.561214 0.992551 0.208645 S\n0.938786 0.492551 0.208645 S\n0.438786 0.007449 0.791355 S\n0.929347 0.127871 0.572952 O\n0.429347 0.372129 0.427048 O\n0.070653 0.872129 0.427048 O\n0.570653 0.627871 0.572952 O\n0.445635 0.966221 0.654577 O\n0.945635 0.533779 0.345423 O\n0.554365 0.033779 0.345423 O\n0.054365 0.466221 0.654577 O\n0.548095 0.195126 0.763049 O\n0.048095 0.304874 0.236951 O\n0.451905 0.804874 0.236951 O\n0.951905 0.695126 0.763049 O\n0.686823 0.492941 0.162029 O\n0.186823 0.007059 0.837971 O\n0.313177 0.507059 0.837971 O\n0.813177 0.992941 0.162029 O\n0.419846 0.136350 0.095774 O\n0.919846 0.363650 0.904226 O\n0.580154 0.863650 0.904226 O\n0.080154 0.636350 0.095774 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"H",
"S",
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],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.905167248349887,
"density_atomic": 0.09000219976272408,
"volume": 399.99022351573683,
"volume_molar": 6.691103968432303,
"formula_full": "Li4 Mn4 H4 S4 O20",
"formula_reduced": "LiMnHSO5",
"formula_anonymous": "ABCDE5",
"energy": -246.32296654000004,
"energy_per_atom": -6.842304626111112,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -225.91096654,
"band_gap": 3.3182,
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"total_magnetization": 20.0007694,
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"updated_at": "2021-11-28T01:36:26.482000Z",
"spacegroup": 14
},
{
"id": "mp-1246142",
"created_at": "2022-09-04T14:44:09.021853Z",
"structure_string": "Ti16 Te12 N8\n1.0\n6.748831 0.000000 0.000000\n0.000000 10.741334 0.000000\n0.000000 0.000000 9.796975\nTi Te N\n16 12 8\ndirect\n0.591169 0.250000 0.902021 Ti\n0.091169 0.250000 0.597979 Ti\n0.408831 0.750000 0.097979 Ti\n0.908831 0.750000 0.402021 Ti\n0.792615 0.250000 0.405626 Ti\n0.292615 0.250000 0.094374 Ti\n0.207385 0.750000 0.594374 Ti\n0.707385 0.750000 0.905626 Ti\n0.690784 0.488552 0.055584 Ti\n0.190784 0.011448 0.444416 Ti\n0.309216 0.988552 0.944416 Ti\n0.809216 0.511448 0.555584 Ti\n0.309216 0.511448 0.944416 Ti\n0.809216 0.988552 0.555584 Ti\n0.690784 0.011448 0.055584 Ti\n0.190784 0.488552 0.444416 Ti\n0.880828 0.250000 0.129789 Te\n0.380828 0.250000 0.370211 Te\n0.119172 0.750000 0.870211 Te\n0.619172 0.750000 0.629789 Te\n0.578768 0.573200 0.319074 Te\n0.078768 0.926800 0.180926 Te\n0.421232 0.073200 0.680926 Te\n0.921232 0.426800 0.819074 Te\n0.421232 0.426800 0.680926 Te\n0.921232 0.073200 0.819074 Te\n0.578768 0.926800 0.319074 Te\n0.078768 0.573200 0.180926 Te\n0.538017 0.620813 0.963963 N\n0.038017 0.879187 0.536037 N\n0.461983 0.120813 0.036037 N\n0.961983 0.379187 0.463963 N\n0.461983 0.379187 0.036037 N\n0.961983 0.120813 0.463963 N\n0.538017 0.879187 0.963963 N\n0.038017 0.620813 0.536037 N\n",
"nsites": 36,
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"elements": [
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"Te",
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],
"chemical_system": "N-Te-Ti",
"density": 5.632870490568189,
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"volume": 710.1969025995905,
"volume_molar": 11.880293652140956,
"formula_full": "Ti16 Te12 N8",
"formula_reduced": "Ti4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -270.81493802,
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"updated_at": "2021-11-28T01:36:32.891000Z",
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}
]
}