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"results": [
{
"id": "mp-759055",
"created_at": "2022-09-04T14:39:05.249426Z",
"structure_string": "Li6 Mn8 P6 H24 O38\n1.0\n9.363221 -5.434797 0.000000\n9.363221 5.434797 0.000000\n6.208642 0.000000 8.869030\nLi Mn P H O\n6 8 6 24 38\ndirect\n0.674226 0.069586 0.937795 Li\n0.569586 0.174226 0.437795 Li\n0.937795 0.674226 0.069586 Li\n0.437795 0.569586 0.174226 Li\n0.174226 0.437795 0.569586 Li\n0.069586 0.937795 0.674226 Li\n0.978812 0.006754 0.305361 Mn\n0.805361 0.506754 0.478812 Mn\n0.506754 0.478812 0.805361 Mn\n0.998805 0.998805 0.998805 Mn\n0.498805 0.498805 0.498805 Mn\n0.006754 0.305361 0.978812 Mn\n0.478812 0.805361 0.506754 Mn\n0.305361 0.978812 0.006754 Mn\n0.838721 0.300781 0.806341 P\n0.800781 0.338721 0.306341 P\n0.338721 0.306341 0.800781 P\n0.806341 0.838721 0.300781 P\n0.300781 0.806341 0.838721 P\n0.306341 0.800781 0.338721 P\n0.758150 0.003831 0.690497 H\n0.806523 0.143221 0.624385 H\n0.461539 0.027229 0.223959 H\n0.643221 0.306523 0.124385 H\n0.961539 0.723959 0.527229 H\n0.503831 0.258150 0.190497 H\n0.306523 0.124385 0.643221 H\n0.886459 0.614720 0.674062 H\n0.386459 0.174062 0.114720 H\n0.723959 0.527229 0.961539 H\n0.258150 0.190497 0.503831 H\n0.174062 0.114720 0.386459 H\n0.614720 0.674062 0.886459 H\n0.690497 0.758150 0.003831 H\n0.027229 0.223959 0.461539 H\n0.674062 0.886459 0.614720 H\n0.114720 0.386459 0.174062 H\n0.624385 0.806523 0.143221 H\n0.223959 0.461539 0.027229 H\n0.190497 0.503831 0.258150 H\n0.527229 0.961539 0.723959 H\n0.143221 0.624385 0.806523 H\n0.124385 0.643221 0.306523 H\n0.003831 0.690497 0.758150 H\n0.963098 0.147530 0.798595 O\n0.817123 0.041944 0.701580 O\n0.786228 0.185647 0.346113 O\n0.927835 0.378572 0.154664 O\n0.843954 0.322111 0.434043 O\n0.822111 0.343954 0.934043 O\n0.878572 0.427835 0.654664 O\n0.685647 0.286228 0.846113 O\n0.466023 0.130074 0.157186 O\n0.966023 0.657186 0.630074 O\n0.378572 0.154664 0.927835 O\n0.541944 0.317123 0.201580 O\n0.846113 0.685647 0.286228 O\n0.647530 0.463098 0.298595 O\n0.463098 0.298595 0.647530 O\n0.934043 0.822111 0.343954 O\n0.317123 0.201580 0.541944 O\n0.657186 0.630074 0.966023 O\n0.075780 0.075780 0.075780 O\n0.575780 0.575780 0.575780 O\n0.130074 0.157186 0.466023 O\n0.701580 0.817123 0.041944 O\n0.322111 0.434043 0.843954 O\n0.798595 0.963098 0.147530 O\n0.185647 0.346113 0.786228 O\n0.427835 0.654664 0.878572 O\n0.654664 0.878572 0.427835 O\n0.157186 0.466023 0.130074 O\n0.630074 0.966023 0.657186 O\n0.298595 0.647530 0.463098 O\n0.201580 0.541944 0.317123 O\n0.434043 0.843954 0.322111 O\n0.346113 0.786228 0.185647 O\n0.286228 0.846113 0.685647 O\n0.343954 0.934043 0.822111 O\n0.041944 0.701580 0.817123 O\n0.147530 0.798595 0.963098 O\n0.154664 0.927835 0.378572 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.3899964100351108,
"density_atomic": 0.09084460306101988,
"volume": 902.6403026376921,
"volume_molar": 6.629057266016075,
"formula_full": "Li6 Mn8 P6 H24 O38",
"formula_reduced": "Li3Mn4P3H12O19",
"formula_anonymous": "A3B3C4D12E19",
"energy": -545.31748191,
"energy_per_atom": -6.65021319402439,
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"band_gap": 2.5572,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.121000Z",
"spacegroup": 161
},
{
"id": "mp-1110842",
"created_at": "2022-09-04T14:46:25.788417Z",
"structure_string": "K2 Ag1 Mo1 F6\n1.0\n6.333112 0.000011 0.000008\n3.166566 5.484630 0.000008\n3.166566 1.828217 5.170956\nK Ag Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.231348 0.768651 0.231349 F\n0.768652 0.768652 0.231349 F\n0.768652 0.231349 0.768651 F\n0.768651 0.231348 0.231349 F\n0.231349 0.768652 0.768652 F\n0.231348 0.231348 0.768651 F\n",
"nsites": 10,
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"elements": [
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"Ag",
"Mo",
"F"
],
"chemical_system": "Ag-F-K-Mo",
"density": 3.6610408768970815,
"density_atomic": 0.055675680986623226,
"volume": 179.6116333521385,
"volume_molar": 10.816465381800887,
"formula_full": "K2 Ag1 Mo1 F6",
"formula_reduced": "K2AgMoF6",
"formula_anonymous": "ABC2D6",
"energy": -53.06704508999999,
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"updated_at": "2021-11-28T01:37:34.028000Z",
"spacegroup": 225
},
{
"id": "mp-761681",
"created_at": "2022-09-04T14:46:41.270345Z",
"structure_string": "Cr4 H4 Se12 O32\n1.0\n7.733488 0.000000 0.000000\n0.000000 8.995537 0.000000\n0.000000 0.000000 11.438035\nCr H Se O\n4 4 12 32\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.555222 0.133366 0.250000 H\n0.055222 0.366634 0.750000 H\n0.944778 0.633366 0.250000 H\n0.444778 0.866634 0.750000 H\n0.195567 0.012961 0.750000 Se\n0.706001 0.218129 0.606738 Se\n0.706001 0.218129 0.893262 Se\n0.206001 0.281871 0.106738 Se\n0.206001 0.281871 0.393262 Se\n0.695567 0.487039 0.250000 Se\n0.304433 0.512961 0.750000 Se\n0.793999 0.718129 0.606738 Se\n0.793999 0.718129 0.893262 Se\n0.293999 0.781871 0.106738 Se\n0.293999 0.781871 0.393262 Se\n0.804433 0.987039 0.250000 Se\n0.575891 0.025331 0.250000 O\n0.868849 0.095438 0.134317 O\n0.868849 0.095438 0.365683 O\n0.215922 0.119941 0.030451 O\n0.215922 0.119941 0.469549 O\n0.917963 0.165160 0.604703 O\n0.917963 0.165160 0.895297 O\n0.213952 0.188308 0.250000 O\n0.713952 0.311692 0.750000 O\n0.417963 0.334840 0.104703 O\n0.417963 0.334840 0.395297 O\n0.715922 0.380059 0.530451 O\n0.715922 0.380059 0.969549 O\n0.368849 0.404562 0.634317 O\n0.368849 0.404562 0.865683 O\n0.075891 0.474669 0.750000 O\n0.924109 0.525331 0.250000 O\n0.631151 0.595438 0.134317 O\n0.631151 0.595438 0.365683 O\n0.284078 0.619941 0.030451 O\n0.284078 0.619941 0.469549 O\n0.582037 0.665160 0.604703 O\n0.582037 0.665160 0.895297 O\n0.286048 0.688308 0.250000 O\n0.786048 0.811692 0.750000 O\n0.082037 0.834840 0.104703 O\n0.082037 0.834840 0.395297 O\n0.784078 0.880059 0.530451 O\n0.784078 0.880059 0.969549 O\n0.131151 0.904562 0.634317 O\n0.131151 0.904562 0.865683 O\n0.424109 0.974669 0.750000 O\n",
"nsites": 52,
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"elements": [
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"H",
"Se",
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],
"chemical_system": "Cr-H-O-Se",
"density": 3.48823675318433,
"density_atomic": 0.06535057487154214,
"volume": 795.708379034385,
"volume_molar": 9.215130504724037,
"formula_full": "Cr4 H4 Se12 O32",
"formula_reduced": "CrHSe3O8",
"formula_anonymous": "ABC3D8",
"energy": -327.78269208,
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"updated_at": "2021-11-28T01:37:46.251000Z",
"spacegroup": 62
},
{
"id": "mp-779249",
"created_at": "2022-09-04T14:45:59.635762Z",
"structure_string": "Gd6 Ta2 O14\n1.0\n3.721031 -5.387145 0.000000\n3.721031 5.387145 0.000000\n0.000000 0.000000 7.594552\nGd Ta O\n6 2 14\ndirect\n0.518848 0.059905 0.250000 Gd\n0.940095 0.481152 0.750000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.059905 0.518848 0.250000 Gd\n0.481152 0.940095 0.750000 Gd\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.890532 0.154000 0.250000 O\n0.846000 0.109468 0.750000 O\n0.818734 0.562014 0.036068 O\n0.437986 0.181266 0.963932 O\n0.818734 0.562014 0.463932 O\n0.437986 0.181266 0.536068 O\n0.576275 0.576275 0.750000 O\n0.423725 0.423725 0.250000 O\n0.181266 0.437986 0.536068 O\n0.562014 0.818734 0.036068 O\n0.181266 0.437986 0.963932 O\n0.562014 0.818734 0.463932 O\n0.154000 0.890532 0.250000 O\n0.109468 0.846000 0.750000 O\n",
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],
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"density": 8.340891752052265,
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"volume": 304.4767315940014,
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"formula_full": "Gd6 Ta2 O14",
"formula_reduced": "Gd3TaO7",
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"spacegroup": 63
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{
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"created_at": "2022-09-04T14:46:04.642174Z",
"structure_string": "V8 O4 F32\n1.0\n5.382347 0.000000 0.000000\n0.000000 9.109165 0.000000\n0.000000 3.746276 14.494339\nV O F\n8 4 32\ndirect\n0.806575 0.902973 0.875022 V\n0.193425 0.902973 0.375022 V\n0.059679 0.544567 0.838898 V\n0.059679 0.455433 0.661102 V\n0.940321 0.544567 0.338898 V\n0.940321 0.455433 0.161102 V\n0.806575 0.097027 0.624978 V\n0.193425 0.097027 0.124978 V\n0.941027 0.702469 0.857297 O\n0.058973 0.702469 0.357297 O\n0.941027 0.297531 0.642703 O\n0.058973 0.297531 0.142703 O\n0.951731 0.000000 0.750000 F\n0.110720 0.922377 0.915430 F\n0.683092 0.804530 0.980627 F\n0.555679 0.860809 0.809264 F\n0.702706 0.919195 0.617509 F\n0.048269 0.000000 0.250000 F\n0.889280 0.922377 0.415430 F\n0.316908 0.804530 0.480627 F\n0.444321 0.860809 0.309264 F\n0.297294 0.919195 0.117509 F\n0.192364 0.635699 0.720149 F\n0.349656 0.532399 0.893340 F\n0.906940 0.596773 0.577144 F\n0.809000 0.500000 0.750000 F\n0.807636 0.635699 0.220149 F\n0.906940 0.403227 0.922856 F\n0.650344 0.532399 0.393340 F\n0.349656 0.467601 0.606660 F\n0.093060 0.596773 0.077144 F\n0.192364 0.364301 0.779851 F\n0.191000 0.500000 0.250000 F\n0.093060 0.403227 0.422856 F\n0.650344 0.467601 0.106660 F\n0.807636 0.364301 0.279851 F\n0.702706 0.080805 0.882491 F\n0.555679 0.139191 0.690736 F\n0.683092 0.195470 0.519373 F\n0.110720 0.077623 0.584570 F\n0.297294 0.080805 0.382491 F\n0.444321 0.139191 0.190736 F\n0.316908 0.195470 0.019373 F\n0.889280 0.077623 0.084570 F\n",
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{
"id": "mp-1204973",
"created_at": "2022-09-04T14:42:27.420154Z",
"structure_string": "Cd6 H12 C4 I12 N4 O4\n1.0\n14.197990 0.000000 0.000000\n0.000000 16.600599 0.000000\n0.000000 0.000000 4.313454\nCd H C I N O\n6 12 4 12 4 4\ndirect\n0.737149 0.111523 0.102426 Cd\n0.262851 0.888477 0.102426 Cd\n0.237149 0.388477 0.602426 Cd\n0.762851 0.611523 0.602426 Cd\n0.500000 0.000000 0.625116 Cd\n0.000000 0.500000 0.125116 Cd\n0.077812 0.054320 0.047821 H\n0.922188 0.945680 0.047821 H\n0.577812 0.445680 0.547821 H\n0.422188 0.554320 0.547821 H\n0.106642 0.157308 0.025009 H\n0.893358 0.842692 0.025009 H\n0.606642 0.342692 0.525009 H\n0.393358 0.657308 0.525009 H\n0.948483 0.195152 0.983930 H\n0.051517 0.804848 0.983930 H\n0.448483 0.304848 0.483930 H\n0.551517 0.695152 0.483930 H\n0.965622 0.130694 0.015157 C\n0.034378 0.869306 0.015157 C\n0.465622 0.369306 0.515157 C\n0.534378 0.630694 0.515157 C\n0.522857 0.125732 0.124868 I\n0.477143 0.874268 0.124868 I\n0.022857 0.374268 0.624868 I\n0.977143 0.625732 0.624868 I\n0.761021 0.231829 0.587889 I\n0.238979 0.768171 0.587889 I\n0.261021 0.268171 0.087889 I\n0.738979 0.731829 0.087889 I\n0.712766 0.981954 0.615094 I\n0.287234 0.018046 0.615094 I\n0.212766 0.518046 0.115094 I\n0.787234 0.481954 0.115094 I\n0.056665 0.113081 0.028333 N\n0.943335 0.886919 0.028333 N\n0.556665 0.386919 0.528333 N\n0.443335 0.613081 0.528333 N\n0.901501 0.078359 0.033314 O\n0.098499 0.921641 0.033314 O\n0.401501 0.421641 0.533314 O\n0.598499 0.578359 0.533314 O\n",
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"formula_full": "Cd6 H12 C4 I12 N4 O4",
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{
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