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{
"id": "mp-755155",
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{
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"structure_string": "Li7 Fe3 Sb1 P6 O24\n1.0\n7.809591 -4.362137 0.000000\n7.809591 4.362137 0.000000\n5.373069 0.000000 7.151789\nLi Fe Sb P O\n7 3 1 6 24\ndirect\n0.930273 0.635774 0.292387 Li\n0.635774 0.292387 0.930273 Li\n0.292387 0.930273 0.635774 Li\n0.248850 0.403013 0.698112 Li\n0.698112 0.248850 0.403013 Li\n0.403013 0.698112 0.248850 Li\n0.995984 0.995984 0.995984 Li\n0.657164 0.657164 0.657164 Fe\n0.859121 0.859121 0.859121 Fe\n0.343583 0.343583 0.343583 Fe\n0.159043 0.159043 0.159043 Sb\n0.245866 0.571627 0.939742 P\n0.041036 0.761384 0.463827 P\n0.571627 0.939742 0.245866 P\n0.463827 0.041036 0.761384 P\n0.939742 0.245866 0.571627 P\n0.761384 0.463827 0.041036 P\n0.196525 0.523869 0.150390 O\n0.128993 0.784006 0.862808 O\n0.457834 0.537450 0.828485 O\n0.150390 0.196525 0.523869 O\n0.008864 0.809524 0.621746 O\n0.113944 0.901372 0.263538 O\n0.523869 0.150390 0.196525 O\n0.199922 0.447541 0.909578 O\n0.202626 0.569706 0.463922 O\n0.784006 0.862808 0.128993 O\n0.537450 0.828485 0.457834 O\n0.447541 0.909578 0.199922 O\n0.621746 0.008864 0.809524 O\n0.463922 0.202626 0.569706 O\n0.263538 0.113944 0.901372 O\n0.828485 0.457834 0.537450 O\n0.809524 0.621746 0.008864 O\n0.473507 0.861825 0.765506 O\n0.862808 0.128993 0.784006 O\n0.909578 0.199922 0.447541 O\n0.861825 0.765506 0.473507 O\n0.569706 0.463922 0.202626 O\n0.765506 0.473507 0.861825 O\n0.901372 0.263538 0.113944 O\n",
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"formula_full": "Li7 Fe3 Sb1 P6 O24",
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},
{
"id": "mp-1096282",
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"structure_string": "Zr2 Ga1 Tc1\n1.0\n-5.018536 5.640369 7.964664\n5.018536 -5.640369 7.964664\n5.018536 5.640369 -7.964664\nZr Ga Tc\n2 1 1\ndirect\n0.000000 0.277420 0.277420 Zr\n0.000000 0.722580 0.722580 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Tc\n",
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"formula_full": "Zr2 Ga1 Tc1",
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{
"id": "mp-19435",
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"structure_string": "Co2 Mo2 O8\n1.0\n5.495732 0.000000 0.000000\n0.000000 4.490507 0.000000\n0.000000 0.027210 4.991480\nCo Mo O\n2 2 8\ndirect\n0.361679 0.500000 0.250000 Co\n0.638321 0.500000 0.750000 Co\n0.165928 0.000000 0.750000 Mo\n0.834072 0.000000 0.250000 Mo\n0.877049 0.237142 0.587153 O\n0.877049 0.762858 0.912847 O\n0.387603 0.276173 0.581405 O\n0.122951 0.762858 0.412847 O\n0.122951 0.237142 0.087153 O\n0.387603 0.723827 0.918595 O\n0.612397 0.276173 0.081405 O\n0.612397 0.723827 0.418595 O\n",
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"volume": 123.18285321252263,
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"formula_full": "Co2 Mo2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 13
},
{
"id": "mp-1184733",
"created_at": "2022-09-04T14:39:47.319144Z",
"structure_string": "Gd1 Th3\n1.0\n5.196684 0.000000 0.000000\n0.000000 5.196684 0.000000\n0.000000 0.000000 5.196684\nGd Th\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n",
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"density": 10.097284189445144,
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"volume": 140.33917757889137,
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"formula_full": "Gd1 Th3",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "mp-753361",
"created_at": "2022-09-04T14:39:47.322886Z",
"structure_string": "Ca20 Mn4 O24\n1.0\n-4.780643 2.385364 -2.385364\n0.000000 -4.782289 -4.782289\n-9.548784 -9.528964 9.528964\nCa Mn O\n20 4 24\ndirect\n0.500000 0.250000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.750000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.831241 0.250000 0.334707 Ca\n0.331241 0.500000 0.834707 Ca\n0.831241 0.750000 0.334707 Ca\n0.331241 0.000000 0.834707 Ca\n0.668759 0.500000 0.165293 Ca\n0.168759 0.750000 0.665293 Ca\n0.668759 0.000000 0.165293 Ca\n0.168759 0.250000 0.665293 Ca\n0.335052 0.500000 0.335365 Ca\n0.835052 0.750000 0.835365 Ca\n0.335052 0.000000 0.335365 Ca\n0.835052 0.250000 0.835365 Ca\n0.164948 0.250000 0.164635 Ca\n0.664948 0.500000 0.664635 Ca\n0.164948 0.750000 0.164635 Ca\n0.664948 0.000000 0.664635 Ca\n0.000000 0.500000 0.000000 Mn\n0.500000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.250000 0.500000 Mn\n0.171426 0.250000 0.417938 O\n0.671426 0.500000 0.917938 O\n0.171426 0.750000 0.417938 O\n0.671426 0.000000 0.917938 O\n0.328574 0.500000 0.082062 O\n0.828574 0.750000 0.582062 O\n0.328574 0.000000 0.082062 O\n0.828574 0.250000 0.582062 O\n0.660524 0.500000 0.420319 O\n0.160524 0.750000 0.920319 O\n0.660524 0.000000 0.420319 O\n0.160524 0.250000 0.920319 O\n0.839476 0.250000 0.079681 O\n0.339476 0.500000 0.579681 O\n0.839476 0.750000 0.079681 O\n0.339476 0.000000 0.579681 O\n0.996978 0.500000 0.250890 O\n0.496978 0.750000 0.750890 O\n0.996978 0.000000 0.250890 O\n0.496978 0.250000 0.750890 O\n0.503022 0.250000 0.249110 O\n0.003022 0.500000 0.749110 O\n0.503022 0.750000 0.249110 O\n0.003022 0.000000 0.749110 O\n",
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],
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"density": 3.570492652537766,
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"volume": 653.5657935712752,
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"formula_full": "Ca20 Mn4 O24",
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"spacegroup": 12
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{
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"structure_string": "Eu2 As2 O8\n1.0\n-3.662655 3.662655 3.260078\n3.662655 -3.662655 3.260078\n3.662655 3.662655 -3.260078\nEu As O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Eu\n0.750000 0.250000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.329577 0.150103 0.820526 O\n0.759052 0.079577 0.679474 O\n0.400103 0.079577 0.320526 O\n0.329577 0.509052 0.179474 O\n0.490948 0.670423 0.820526 O\n0.920423 0.599897 0.679474 O\n0.920423 0.240948 0.320526 O\n0.849897 0.670423 0.179474 O\n",
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{
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"structure_string": "Sm4 Fe3 B6\n1.0\n-2.678741 -4.639716 0.000000\n-5.357483 0.000000 0.000000\n-2.678741 -1.546572 -7.447945\nSm Fe B\n4 3 6\ndirect\n0.743230 0.743230 0.770311 Sm\n0.256770 0.256770 0.229689 Sm\n0.588811 0.588811 0.233567 Sm\n0.411189 0.411189 0.766433 Sm\n0.000000 0.000000 0.000000 Fe\n0.885000 0.885000 0.345001 Fe\n0.115000 0.115000 0.654999 Fe\n0.500000 0.167069 0.500000 B\n0.832931 0.500000 0.500000 B\n0.167069 0.832932 0.500000 B\n0.167069 0.500000 0.500000 B\n0.832931 0.167069 0.500000 B\n0.500000 0.832931 0.500000 B\n",
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"formula_full": "Sm4 Fe3 B6",
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{
"id": "mp-779356",
"created_at": "2022-09-04T14:39:47.311947Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.249288 0.000000 0.000000\n-0.015940 -9.146704 0.000000\n2.434504 4.220953 10.458978\nLi Mn B O\n7 8 8 24\ndirect\n0.970402 0.957511 0.084400 Li\n0.730728 0.757019 0.335361 Li\n0.709209 0.712109 0.586912 Li\n0.512368 0.491110 0.839364 Li\n0.226365 0.255633 0.331464 Li\n0.215505 0.217456 0.597882 Li\n0.017197 0.988357 0.835532 Li\n0.981427 0.637040 0.121894 Mn\n0.759444 0.436230 0.364124 Mn\n0.726784 0.054796 0.616287 Mn\n0.477213 0.154496 0.113965 Mn\n0.522534 0.842903 0.870590 Mn\n0.250126 0.936832 0.366704 Mn\n0.232913 0.557177 0.617725 Mn\n0.014108 0.342326 0.868481 Mn\n0.961332 0.304624 0.113480 B\n0.762303 0.114146 0.378006 B\n0.739462 0.397510 0.633558 B\n0.483456 0.826338 0.130597 B\n0.513040 0.178648 0.864351 B\n0.274513 0.608627 0.378941 B\n0.233590 0.891891 0.626827 B\n0.030257 0.680941 0.875155 B\n0.979885 0.887871 0.642408 O\n0.740021 0.346337 0.160010 O\n0.911054 0.294906 0.674614 O\n0.832962 0.500258 0.586282 O\n0.629351 0.714265 0.155305 O\n0.582850 0.925509 0.079344 O\n0.925781 0.823622 0.889855 O\n0.899382 0.568771 0.904076 O\n0.660752 0.998160 0.412965 O\n0.593419 0.208321 0.332174 O\n0.758328 0.150347 0.831753 O\n0.542036 0.633398 0.397970 O\n0.484410 0.390026 0.642966 O\n0.232908 0.845880 0.158347 O\n0.403651 0.786618 0.657997 O\n0.322024 0.001666 0.583515 O\n0.095153 0.181756 0.131034 O\n0.052575 0.397292 0.053297 O\n0.389265 0.307308 0.857169 O\n0.171379 0.487740 0.407510 O\n0.398533 0.072055 0.902714 O\n0.104405 0.703079 0.333706 O\n0.262370 0.647283 0.834831 O\n0.030544 0.134969 0.394529 O\n",
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"formula_full": "Li7 Mn8 B8 O24",
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{
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"structure_string": "Dy1 Al1 Co4\n1.0\n0.000000 0.000000 -4.045439\n-2.454156 -4.250722 0.000000\n-2.532584 4.296002 0.000000\nDy Al Co\n1 1 4\ndirect\n0.000000 0.999981 0.000000 Dy\n0.500000 0.499986 0.000000 Al\n0.000000 0.327691 0.655432 Co\n0.000000 0.672259 0.344568 Co\n0.500000 0.499992 0.500002 Co\n0.500000 0.999990 0.499998 Co\n",
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{
"id": "mp-1096704",
"created_at": "2022-09-04T14:39:47.424526Z",
"structure_string": "Ta1 Nb1 Re2\n1.0\n-4.597245 5.385493 7.412752\n4.597245 -5.385493 7.412752\n4.597245 5.385493 -7.412752\nTa Nb Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Nb\n0.000000 0.249476 0.249476 Re\n0.000000 0.750524 0.750524 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Nb",
"Re"
],
"chemical_system": "Nb-Re-Ta",
"density": 1.461838338693145,
"density_atomic": 0.005448756680092529,
"volume": 734.1124287333882,
"volume_molar": 110.52320948744831,
"formula_full": "Ta1 Nb1 Re2",
"formula_reduced": "TaNbRe2",
"formula_anonymous": "ABC2",
"energy": -27.80189233,
"energy_per_atom": -6.9504730825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.80189233,
"band_gap": 0.104,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.898000Z",
"spacegroup": 71
},
{
"id": "mp-1203651",
"created_at": "2022-09-04T14:39:47.432535Z",
"structure_string": "Co6 Ag2 As6 O24\n1.0\n6.386523 5.968945 0.000000\n-6.386523 5.968945 0.000000\n0.000000 2.678266 6.240106\nCo Ag As O\n6 2 6 24\ndirect\n0.724066 0.275934 0.750000 Co\n0.275934 0.724066 0.250000 Co\n0.053895 0.376043 0.874924 Co\n0.623957 0.946105 0.625076 Co\n0.946105 0.623957 0.125076 Co\n0.376043 0.053895 0.374924 Co\n0.012715 0.987285 0.750000 Ag\n0.987285 0.012715 0.250000 Ag\n0.304856 0.695144 0.750000 As\n0.695144 0.304856 0.250000 As\n0.878433 0.653581 0.618098 As\n0.346419 0.121567 0.881902 As\n0.121567 0.346419 0.381902 As\n0.653581 0.878433 0.118098 As\n0.150811 0.164064 0.900220 O\n0.835936 0.849189 0.599780 O\n0.849189 0.835936 0.099780 O\n0.164064 0.150811 0.400220 O\n0.719951 0.516208 0.665110 O\n0.483792 0.280049 0.834890 O\n0.280049 0.483792 0.334890 O\n0.516208 0.719951 0.165110 O\n0.261698 0.495248 0.766980 O\n0.504752 0.738302 0.733020 O\n0.738302 0.504752 0.233020 O\n0.495248 0.261698 0.266980 O\n0.981458 0.325617 0.630889 O\n0.674383 0.018542 0.869111 O\n0.018542 0.674383 0.369111 O\n0.325617 0.981458 0.130889 O\n0.974868 0.602135 0.818399 O\n0.397865 0.025132 0.681601 O\n0.025132 0.397865 0.181601 O\n0.602135 0.974868 0.318399 O\n0.185668 0.727099 0.981589 O\n0.272901 0.814332 0.518411 O\n0.814332 0.272901 0.018411 O\n0.727099 0.185668 0.481589 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Co",
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-Co-O",
"density": 4.8963961963508735,
"density_atomic": 0.07987292266383084,
"volume": 475.75572212293275,
"volume_molar": 7.53965243684144,
"formula_full": "Co6 Ag2 As6 O24",
"formula_reduced": "Co3Ag(AsO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -247.28221426,
"energy_per_atom": -6.507426691052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.96621426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.988000Z",
"spacegroup": 15
}
]
}