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{
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{
"id": "mp-4050",
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"structure_string": "Eu1 As2 Ru2\n1.0\n-2.107686 2.107686 5.380623\n2.107686 -2.107686 5.380623\n2.107686 2.107686 -5.380623\nEu As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.635532 0.635532 0.000000 As\n0.364468 0.364468 0.000000 As\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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{
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"structure_string": "Mg4 Ti2\n1.0\n1.504753 -8.110673 0.000000\n1.504753 8.110673 0.000000\n0.000000 0.000000 5.062991\nMg Ti\n4 2\ndirect\n0.004811 0.995189 0.000000 Mg\n0.328764 0.671236 0.000000 Mg\n0.668288 0.331712 0.000000 Mg\n0.442550 0.557450 0.500000 Mg\n0.765035 0.234965 0.500000 Ti\n0.123885 0.876115 0.500000 Ti\n",
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"updated_at": "2021-11-28T01:38:44.519000Z",
"spacegroup": 38
},
{
"id": "mp-999054",
"created_at": "2022-09-04T14:48:13.536065Z",
"structure_string": "Ti2 Ga1 Co1\n1.0\n0.000000 3.061328 3.061328\n3.061328 0.000000 3.061328\n3.061328 3.061328 0.000000\nTi Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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"volume": 57.37987354888632,
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"formula_full": "Ti2 Ga1 Co1",
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"formula_anonymous": "ABC2",
"energy": -27.00970664,
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"updated_at": "2021-11-28T01:38:42.632000Z",
"spacegroup": 216
},
{
"id": "mp-559012",
"created_at": "2022-09-04T14:48:13.172790Z",
"structure_string": "Na8 Mn4 P8 O28\n1.0\n5.365206 0.007367 -0.493736\n3.277262 5.918275 6.795269\n-1.190381 -11.864848 5.004702\nNa Mn P O\n8 4 8 28\ndirect\n0.412721 0.730148 0.793993 Na\n0.912734 0.730149 0.293982 Na\n0.587294 0.269845 0.206023 Na\n0.087279 0.269854 0.705999 Na\n0.781994 0.966024 0.874475 Na\n0.281965 0.966018 0.374450 Na\n0.218015 0.033992 0.125556 Na\n0.718045 0.033985 0.625530 Na\n0.106795 0.363371 0.381556 Mn\n0.393054 0.636573 0.118444 Mn\n0.607195 0.363095 0.881303 Mn\n0.892781 0.636909 0.618708 Mn\n0.519086 0.611222 0.386446 P\n0.019068 0.611230 0.886474 P\n0.480935 0.388776 0.613525 P\n0.980915 0.388770 0.113550 P\n0.300686 0.865350 0.597435 P\n0.800708 0.865347 0.097472 P\n0.699280 0.134655 0.402531 P\n0.199329 0.134653 0.902564 P\n0.561109 0.832026 0.661232 O\n0.061215 0.831955 0.161211 O\n0.438791 0.168050 0.338789 O\n0.938891 0.167985 0.838771 O\n0.980436 0.330580 0.211202 O\n0.480393 0.330562 0.711164 O\n0.019613 0.669443 0.788833 O\n0.519580 0.669421 0.288796 O\n0.338295 0.759702 0.468778 O\n0.838305 0.759699 0.968775 O\n0.661714 0.240306 0.531224 O\n0.161726 0.240303 0.031221 O\n0.390586 0.481042 0.359744 O\n0.890588 0.481047 0.859727 O\n0.609411 0.518956 0.640269 O\n0.109417 0.518951 0.140256 O\n0.206118 0.420639 0.559196 O\n0.706204 0.420562 0.059136 O\n0.793810 0.579440 0.440860 O\n0.293879 0.579360 0.940798 O\n0.270660 0.973621 0.911390 O\n0.770691 0.973640 0.411397 O\n0.729345 0.026363 0.088605 O\n0.229341 0.026385 0.588609 O\n0.086867 0.820724 0.636903 O\n0.586874 0.820692 0.136886 O\n0.913125 0.179302 0.363113 O\n0.413135 0.179279 0.863096 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Mn-Na-O-P",
"density": 3.007584525530715,
"density_atomic": 0.07907460188815336,
"volume": 607.0217092953985,
"volume_molar": 7.6157712036514384,
"formula_full": "Na8 Mn4 P8 O28",
"formula_reduced": "Na2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -353.91039923,
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"updated_at": "2021-11-28T01:38:43.807000Z",
"spacegroup": 2
},
{
"id": "mp-1209746",
"created_at": "2022-09-04T14:48:13.180273Z",
"structure_string": "Pr12 Se12 N4\n1.0\n4.187094 0.000000 0.000000\n0.000000 12.881121 0.000000\n0.000000 0.000000 13.590269\nPr Se N\n12 12 4\ndirect\n0.250000 0.716435 0.865767 Pr\n0.750000 0.283565 0.134233 Pr\n0.750000 0.783565 0.365767 Pr\n0.250000 0.216435 0.634233 Pr\n0.250000 0.580534 0.630602 Pr\n0.750000 0.419466 0.369398 Pr\n0.750000 0.919466 0.130602 Pr\n0.250000 0.080534 0.869398 Pr\n0.250000 0.533977 0.153955 Pr\n0.750000 0.466023 0.846045 Pr\n0.750000 0.966023 0.653955 Pr\n0.250000 0.033977 0.346045 Pr\n0.250000 0.767305 0.195435 Se\n0.750000 0.232695 0.804565 Se\n0.750000 0.732695 0.695435 Se\n0.250000 0.267305 0.304565 Se\n0.250000 0.084109 0.108117 Se\n0.750000 0.915891 0.891883 Se\n0.750000 0.415891 0.608117 Se\n0.250000 0.584109 0.391883 Se\n0.250000 0.863827 0.500430 Se\n0.750000 0.136173 0.499570 Se\n0.750000 0.636173 0.000430 Se\n0.250000 0.363827 0.999570 Se\n0.250000 0.549255 0.796867 N\n0.750000 0.450745 0.203133 N\n0.750000 0.950745 0.296867 N\n0.250000 0.049255 0.703133 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Se",
"N"
],
"chemical_system": "N-Pr-Se",
"density": 6.104118628302972,
"density_atomic": 0.03820002151937317,
"volume": 732.9838802787003,
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"formula_full": "Pr12 Se12 N4",
"formula_reduced": "Pr3Se3N",
"formula_anonymous": "AB3C3",
"energy": -189.65666634,
"energy_per_atom": -6.773452369285714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:35.832000Z",
"spacegroup": 62
},
{
"id": "mp-1218727",
"created_at": "2022-09-04T14:48:13.251643Z",
"structure_string": "Sr2 Pr1 Cu3 Pb2 O8\n1.0\n3.865805 0.000000 0.000000\n0.033421 3.902363 0.000000\n0.156270 0.283960 16.033712\nSr Pr Cu Pb O\n2 1 3 2 8\ndirect\n0.002130 0.007837 0.775939 Sr\n0.997870 0.992163 0.224061 Sr\n0.000000 0.000000 0.000000 Pr\n0.500415 0.501254 0.889481 Cu\n0.499585 0.498746 0.110519 Cu\n0.000000 0.000000 0.500000 Cu\n0.505023 0.496066 0.610563 Pb\n0.494977 0.503934 0.389437 Pb\n0.999703 0.503252 0.901712 O\n0.499155 0.000142 0.901221 O\n0.000297 0.496748 0.098288 O\n0.500845 0.999858 0.098779 O\n0.501614 0.510268 0.746524 O\n0.498386 0.489732 0.253476 O\n0.029019 0.097218 0.612493 O\n0.970981 0.902782 0.387507 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-O-Pb-Pr-Sr",
"density": 7.202740451659969,
"density_atomic": 0.06614824031167874,
"volume": 241.88096198191892,
"volume_molar": 9.104007501370777,
"formula_full": "Sr2 Pr1 Cu3 Pb2 O8",
"formula_reduced": "Sr2PrCu3(PbO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -99.99914753,
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"spacegroup": 2
},
{
"id": "mp-1080083",
"created_at": "2022-09-04T14:48:14.028507Z",
"structure_string": "Pr2 P2 Os2 O2\n1.0\n4.075279 0.000000 0.000000\n0.000000 4.075279 0.000000\n0.000000 0.000000 8.352427\nPr P Os O\n2 2 2 2\ndirect\n0.000000 0.500000 0.856635 Pr\n0.500000 0.000000 0.143365 Pr\n0.000000 0.500000 0.358270 P\n0.500000 0.000000 0.641730 P\n0.000000 0.000000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Pr2 P2 Os2 O2",
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{
"id": "mp-1043379",
"created_at": "2022-09-04T14:48:14.034865Z",
"structure_string": "Cr8 O12\n1.0\n1.503709 -4.946727 0.000000\n1.503709 4.946727 0.000000\n0.000000 0.000000 15.626667\nCr O\n8 12\ndirect\n0.633615 0.366385 0.044343 Cr\n0.366385 0.633615 0.955657 Cr\n0.633615 0.366385 0.455657 Cr\n0.366385 0.633615 0.544343 Cr\n0.094721 0.905279 0.644427 Cr\n0.905279 0.094721 0.355573 Cr\n0.905279 0.094721 0.144427 Cr\n0.094721 0.905279 0.855573 Cr\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.471946 0.528054 0.852027 O\n0.528054 0.471946 0.147973 O\n0.528054 0.471946 0.352027 O\n0.471946 0.528054 0.647973 O\n0.735154 0.264846 0.927253 O\n0.264846 0.735154 0.072747 O\n0.264846 0.735154 0.427253 O\n0.735154 0.264846 0.572747 O\n0.172452 0.827548 0.750000 O\n0.827548 0.172452 0.250000 O\n",
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"volume": 232.47598445333713,
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"formula_full": "Cr8 O12",
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"spacegroup": 63
},
{
"id": "mp-1042599",
"created_at": "2022-09-04T14:48:14.073798Z",
"structure_string": "Mg8 Ta16 Co8 O56\n1.0\n14.772868 0.000000 0.000000\n0.000000 6.897021 0.000000\n0.000000 2.359998 12.016913\nMg Ta Co O\n8 16 8 56\ndirect\n0.513983 0.517913 0.766368 Mg\n0.877518 0.775706 0.592958 Mg\n0.377518 0.224294 0.907042 Mg\n0.122482 0.224294 0.407042 Mg\n0.622482 0.775706 0.092958 Mg\n0.986017 0.517913 0.266368 Mg\n0.486017 0.482087 0.233632 Mg\n0.013983 0.482087 0.733632 Mg\n0.906703 0.301978 0.525025 Ta\n0.021057 0.937714 0.819114 Ta\n0.478943 0.937714 0.319114 Ta\n0.978943 0.062286 0.180886 Ta\n0.729023 0.010344 0.699930 Ta\n0.229023 0.989656 0.800070 Ta\n0.270977 0.989656 0.300070 Ta\n0.770977 0.010344 0.199930 Ta\n0.521057 0.062286 0.680886 Ta\n0.150302 0.367989 0.993391 Ta\n0.650302 0.632011 0.506609 Ta\n0.849698 0.632011 0.006609 Ta\n0.406703 0.698022 0.974975 Ta\n0.593297 0.301978 0.025025 Ta\n0.093297 0.698022 0.474975 Ta\n0.349698 0.367989 0.493391 Ta\n0.639911 0.175605 0.413102 Co\n0.139911 0.824395 0.086898 Co\n0.360089 0.824395 0.586898 Co\n0.860089 0.175605 0.913102 Co\n0.773789 0.477373 0.281430 Co\n0.273789 0.522627 0.218570 Co\n0.226211 0.522627 0.718570 Co\n0.726211 0.477373 0.781430 Co\n0.019431 0.204066 0.519783 O\n0.519431 0.795934 0.980217 O\n0.980569 0.795934 0.480217 O\n0.480569 0.204066 0.019783 O\n0.906657 0.474325 0.626184 O\n0.406657 0.525675 0.873816 O\n0.093343 0.525675 0.373816 O\n0.593343 0.474325 0.126184 O\n0.882205 0.445297 0.380965 O\n0.382205 0.554703 0.119035 O\n0.117795 0.554703 0.619035 O\n0.617795 0.445297 0.880965 O\n0.243917 0.237582 0.490751 O\n0.743917 0.762418 0.009249 O\n0.756083 0.762418 0.509249 O\n0.256083 0.237582 0.990751 O\n0.377536 0.494251 0.346831 O\n0.877536 0.505749 0.153169 O\n0.622464 0.505749 0.653169 O\n0.122464 0.494251 0.846831 O\n0.324736 0.552013 0.585120 O\n0.467967 0.811449 0.687717 O\n0.824736 0.447987 0.914880 O\n0.175264 0.552013 0.085120 O\n0.470623 0.225222 0.770685 O\n0.970623 0.774778 0.729315 O\n0.529377 0.774778 0.229315 O\n0.029377 0.225222 0.270685 O\n0.448108 0.198667 0.549296 O\n0.948108 0.801333 0.950704 O\n0.551892 0.801333 0.450704 O\n0.051892 0.198667 0.049296 O\n0.882011 0.964137 0.283456 O\n0.382011 0.035863 0.216544 O\n0.117989 0.035863 0.716544 O\n0.617989 0.964137 0.783456 O\n0.728288 0.188653 0.287164 O\n0.228288 0.811347 0.212836 O\n0.271712 0.811347 0.712836 O\n0.771712 0.188653 0.787164 O\n0.672087 0.083778 0.080614 O\n0.172087 0.916222 0.419386 O\n0.327913 0.916222 0.919386 O\n0.827913 0.083778 0.580614 O\n0.724246 0.757001 0.236108 O\n0.224246 0.242999 0.263892 O\n0.275754 0.242999 0.763892 O\n0.775754 0.757001 0.736108 O\n0.866759 0.092987 0.079403 O\n0.366759 0.907013 0.420597 O\n0.133241 0.907013 0.920597 O\n0.633241 0.092987 0.579403 O\n0.032033 0.811449 0.187717 O\n0.532033 0.188551 0.312283 O\n0.967967 0.188551 0.812283 O\n0.675264 0.447987 0.414880 O\n",
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"density": 6.044719541564208,
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"volume": 1224.38861486485,
"volume_molar": 8.378909754156313,
"formula_full": "Mg8 Ta16 Co8 O56",
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{
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{
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{
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]
}