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{
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"structure_string": "Li4 Ag4 F16\n1.0\n8.131925 0.000000 0.000000\n0.000000 5.489919 0.000000\n0.000000 2.433697 7.361870\nLi Ag F\n4 4 16\ndirect\n0.250000 0.421467 0.141708 Li\n0.750000 0.975481 0.448429 Li\n0.250000 0.024519 0.551571 Li\n0.750000 0.578533 0.858292 Li\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.907638 0.319767 0.012151 F\n0.592362 0.319767 0.012151 F\n0.928058 0.816685 0.279165 F\n0.571942 0.816685 0.279165 F\n0.250000 0.105542 0.075233 F\n0.250000 0.691040 0.508412 F\n0.093043 0.278554 0.363110 F\n0.406957 0.278554 0.363110 F\n0.906957 0.721446 0.636890 F\n0.593043 0.721446 0.636890 F\n0.750000 0.308960 0.491588 F\n0.750000 0.894458 0.924767 F\n0.428058 0.183315 0.720835 F\n0.071942 0.183315 0.720835 F\n0.407638 0.680233 0.987849 F\n0.092362 0.680233 0.987849 F\n",
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{
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{
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{
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"formula_full": "Fe12 B2 Mo12 C2",
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"spacegroup": 74
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{
"id": "mp-561127",
"created_at": "2022-09-04T14:45:53.087415Z",
"structure_string": "K4 Ce2 N12 O36\n1.0\n6.840037 0.000000 0.000000\n0.000000 8.503523 0.000000\n0.000000 8.144667 13.060175\nK Ce N O\n4 2 12 36\ndirect\n0.220540 0.380102 0.659506 K\n0.720540 0.619898 0.840494 K\n0.779460 0.619898 0.340494 K\n0.279460 0.380102 0.159506 K\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.721613 0.101340 0.112943 N\n0.232943 0.780527 0.681579 N\n0.745490 0.669567 0.548806 N\n0.778387 0.101340 0.612943 N\n0.732943 0.219473 0.818421 N\n0.245490 0.330433 0.951194 N\n0.767057 0.219473 0.318421 N\n0.254510 0.330433 0.451194 N\n0.754510 0.669567 0.048806 N\n0.278387 0.898660 0.887057 N\n0.221613 0.898660 0.387057 N\n0.267057 0.780527 0.181579 N\n0.642173 0.547917 0.058503 O\n0.282497 0.954794 0.119219 O\n0.909552 0.712293 0.993062 O\n0.290490 0.829143 0.983922 O\n0.142173 0.452083 0.441497 O\n0.115323 0.703811 0.168745 O\n0.615323 0.296189 0.331255 O\n0.389656 0.856438 0.840297 O\n0.790490 0.170857 0.516078 O\n0.590448 0.712293 0.493062 O\n0.360862 0.017668 0.341848 O\n0.409552 0.287707 0.506938 O\n0.111975 0.689070 0.749191 O\n0.888025 0.310930 0.250809 O\n0.611975 0.310930 0.750809 O\n0.384677 0.703811 0.668745 O\n0.357827 0.452083 0.941497 O\n0.884677 0.296189 0.831255 O\n0.889656 0.143562 0.659703 O\n0.110344 0.856438 0.340297 O\n0.725431 0.761927 0.091441 O\n0.209510 0.829143 0.483922 O\n0.782497 0.045206 0.380781 O\n0.217503 0.954794 0.619219 O\n0.860862 0.982332 0.158152 O\n0.610344 0.143562 0.159703 O\n0.774569 0.761927 0.591441 O\n0.857827 0.547917 0.558503 O\n0.090448 0.287707 0.006938 O\n0.639138 0.982332 0.658152 O\n0.225431 0.238073 0.408559 O\n0.717503 0.045206 0.880781 O\n0.709510 0.170857 0.016078 O\n0.388025 0.689070 0.249191 O\n0.139138 0.017668 0.841848 O\n0.274569 0.238073 0.908559 O\n",
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"formula_full": "K4 Ce2 N12 O36",
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{
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"structure_string": "Li8 Co6 O14\n1.0\n1.458242 7.703793 0.000000\n-1.458242 7.703793 0.000000\n0.000000 6.011968 11.110950\nLi Co O\n8 6 14\ndirect\n0.070769 0.070769 0.645633 Li\n0.360134 0.360134 0.210869 Li\n0.639866 0.639866 0.789131 Li\n0.500000 0.500000 0.500000 Li\n0.786877 0.786877 0.067674 Li\n0.929231 0.929231 0.354367 Li\n0.213123 0.213123 0.932326 Li\n0.000000 0.000000 0.000000 Li\n0.430409 0.430409 0.865231 Co\n0.569591 0.569591 0.134769 Co\n0.714304 0.714304 0.427491 Co\n0.285696 0.285696 0.572509 Co\n0.854237 0.854237 0.718974 Co\n0.145763 0.145763 0.281026 Co\n0.027663 0.027663 0.824672 O\n0.314653 0.314653 0.397347 O\n0.603833 0.603833 0.983611 O\n0.455478 0.455478 0.697707 O\n0.746130 0.746130 0.250809 O\n0.888388 0.888388 0.541476 O\n0.169653 0.169653 0.111785 O\n0.111612 0.111612 0.458524 O\n0.396167 0.396167 0.016389 O\n0.685347 0.685347 0.602653 O\n0.544522 0.544522 0.302293 O\n0.830347 0.830347 0.888215 O\n0.972337 0.972337 0.175328 O\n0.253870 0.253870 0.749191 O\n",
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{
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{
"id": "mp-754914",
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"structure_string": "Li8 Ti4 Mn4 O16\n1.0\n-1.781731 4.316971 2.636406\n0.000090 -3.134937 5.133568\n8.654632 2.533541 5.071483\nLi Ti Mn O\n8 4 4 16\ndirect\n0.500000 0.750000 0.500000 Li\n0.500000 0.250000 0.500000 Li\n0.000000 0.499996 0.000000 Li\n0.000000 0.000004 0.000000 Li\n0.500000 0.250000 0.000000 Li\n0.500000 0.750000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.249996 0.374998 0.250004 Ti\n0.249997 0.874999 0.250003 Ti\n0.750004 0.125002 0.749997 Ti\n0.750004 0.625001 0.749997 Ti\n0.249979 0.874998 0.750002 Mn\n0.750015 0.625005 0.249989 Mn\n0.249997 0.375005 0.749999 Mn\n0.750006 0.124995 0.250005 Mn\n0.412655 0.568871 0.862221 O\n0.412655 0.068887 0.862222 O\n0.912660 0.318874 0.362217 O\n0.912660 0.818890 0.362218 O\n0.087340 0.181127 0.637783 O\n0.087339 0.681108 0.637783 O\n0.587345 0.931129 0.137779 O\n0.587344 0.431112 0.137778 O\n0.356311 0.066603 0.366755 O\n0.356296 0.566602 0.366757 O\n0.856294 0.816601 0.866758 O\n0.856311 0.316603 0.866755 O\n0.143706 0.683398 0.133242 O\n0.143689 0.183397 0.133245 O\n0.643689 0.433396 0.633246 O\n0.643705 0.933398 0.633243 O\n",
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{
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{
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"structure_string": "Ba2 Re6 Se8 O14\n1.0\n8.704775 0.000000 0.000000\n1.663715 8.883116 0.000000\n4.050441 2.389059 7.939167\nBa Re Se O\n2 6 8 14\ndirect\n0.326934 0.862571 0.756496 Ba\n0.673066 0.137429 0.243504 Ba\n0.817214 0.683294 0.504913 Re\n0.182786 0.316706 0.495087 Re\n0.877318 0.337149 0.479667 Re\n0.122682 0.662851 0.520333 Re\n0.879465 0.468241 0.769628 Re\n0.120535 0.531759 0.230372 Re\n0.635388 0.447621 0.700860 Se\n0.364612 0.552379 0.299140 Se\n0.809762 0.573471 0.276776 Se\n0.190238 0.426529 0.723224 Se\n0.230683 0.242748 0.225377 Se\n0.769317 0.757252 0.774623 Se\n0.932043 0.183123 0.737881 Se\n0.067957 0.816877 0.262119 Se\n0.645153 0.834985 0.500156 O\n0.354847 0.165015 0.499844 O\n0.856963 0.188819 0.405896 O\n0.143037 0.811181 0.594104 O\n0.788272 0.427500 0.992932 O\n0.211728 0.572500 0.007068 O\n0.550213 0.742294 0.881263 O\n0.449787 0.257706 0.118737 O\n0.024876 0.980432 0.927156 O\n0.975124 0.019568 0.072844 O\n0.491788 0.129283 0.838976 O\n0.508212 0.870717 0.161024 O\n0.333245 0.110010 0.905178 O\n0.666755 0.889990 0.094822 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ba-O-Re-Se",
"density": 6.079446480142234,
"density_atomic": 0.04886787270686118,
"volume": 613.9002649032423,
"volume_molar": 12.32331269282871,
"formula_full": "Ba2 Re6 Se8 O14",
"formula_reduced": "BaRe3Se4O7",
"formula_anonymous": "AB3C4D7",
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"energy_above_hull": null,
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"energy_uncorrected": -197.59908134,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:10.589000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:45:53.161785Z",
"structure_string": "Y1 Al1\n1.0\n3.605802 0.000000 0.000000\n0.000000 3.605802 0.000000\n0.000000 0.000000 3.605802\nY Al\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Al\n",
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"elements": [
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],
"chemical_system": "Al-Y",
"density": 4.104683241505227,
"density_atomic": 0.042660345638507034,
"volume": 46.88194551791712,
"volume_molar": 14.1164837505774,
"formula_full": "Y1 Al1",
"formula_reduced": "YAl",
"formula_anonymous": "AB",
"energy": -11.04185464,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -11.04185464,
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"is_magnetic": false,
"total_magnetization": 0.0002805,
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"updated_at": "2021-11-28T01:37:12.495000Z",
"spacegroup": 221
},
{
"id": "mp-568811",
"created_at": "2022-09-04T14:45:53.167954Z",
"structure_string": "Gd6 Cu2 Sn2 Se14\n1.0\n5.184923 -8.980550 0.000000\n5.184923 8.980550 0.000000\n0.000000 0.000000 6.453132\nGd Cu Sn Se\n6 2 2 14\ndirect\n0.208772 0.357164 0.915041 Gd\n0.791228 0.642836 0.415041 Gd\n0.851608 0.208772 0.415041 Gd\n0.642836 0.851608 0.915041 Gd\n0.148392 0.791228 0.915041 Gd\n0.357164 0.148392 0.415041 Gd\n0.000000 0.000000 0.500050 Cu\n0.000000 0.000000 0.000050 Cu\n0.333333 0.666667 0.342097 Sn\n0.666667 0.333333 0.842097 Sn\n0.850632 0.737916 0.975782 Se\n0.887284 0.149368 0.975782 Se\n0.737916 0.887284 0.475782 Se\n0.438197 0.920755 0.163336 Se\n0.517442 0.438197 0.663336 Se\n0.112716 0.850632 0.475782 Se\n0.482558 0.561803 0.163336 Se\n0.149368 0.262084 0.475782 Se\n0.561803 0.079245 0.663336 Se\n0.666667 0.333333 0.236676 Se\n0.333333 0.666667 0.736676 Se\n0.079245 0.517442 0.163336 Se\n0.262084 0.112716 0.975782 Se\n0.920755 0.482558 0.663336 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Sn",
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],
"chemical_system": "Cu-Gd-Se-Sn",
"density": 6.668712159429092,
"density_atomic": 0.03993608158857997,
"volume": 600.9603107096763,
"volume_molar": 15.07944825944586,
"formula_full": "Gd6 Cu2 Sn2 Se14",
"formula_reduced": "Gd3CuSnSe7",
"formula_anonymous": "ABC3D7",
"energy": -187.17304647,
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"updated_at": "2021-11-28T01:37:14.294000Z",
"spacegroup": 173
}
]
}