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{
"id": "mp-2019",
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"structure_string": "La2 Ru4\n1.0\n0.000000 3.863696 3.863696\n3.863696 0.000000 3.863696\n3.863696 3.863696 0.000000\nLa Ru\n2 4\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 La\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n",
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{
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{
"id": "mp-1039471",
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"structure_string": "Mg3 Cd3\n1.0\n1.620670 5.637562 0.000000\n-1.620670 5.637562 0.000000\n0.000000 1.793049 7.206086\nMg Cd\n3 3\ndirect\n0.005945 0.005945 0.996309 Mg\n0.386455 0.386455 0.723520 Mg\n0.330283 0.330283 0.335455 Mg\n0.665422 0.665422 0.668745 Cd\n0.051135 0.051135 0.386271 Cd\n0.727427 0.727427 0.056368 Cd\n",
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"elements": [
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"volume": 131.6786485654028,
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"formula_full": "Mg3 Cd3",
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"updated_at": "2021-11-28T01:35:57.966000Z",
"spacegroup": 8
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{
"id": "mp-1072391",
"created_at": "2022-09-04T14:45:12.146655Z",
"structure_string": "Pr2 Si1 Rh3\n1.0\n4.300695 -2.859718 0.000000\n4.300695 2.859718 0.000000\n2.399144 0.000000 4.573628\nPr Si Rh\n2 1 3\ndirect\n0.629432 0.629432 0.629432 Pr\n0.370568 0.370568 0.370568 Pr\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n",
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"elements": [
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"chemical_system": "Pr-Rh-Si",
"density": 9.131002716021625,
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"volume": 112.50004253335491,
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"formula_full": "Pr2 Si1 Rh3",
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"formula_anonymous": "AB2C3",
"energy": -41.97067456,
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"updated_at": "2021-11-28T01:36:56.469000Z",
"spacegroup": 166
},
{
"id": "mp-15697",
"created_at": "2022-09-04T14:45:12.167984Z",
"structure_string": "Sr4 As2\n1.0\n-2.431329 2.431329 8.475500\n2.431329 -2.431329 8.475500\n2.431329 2.431329 -8.475500\nSr As\n4 2\ndirect\n0.318580 0.318580 0.000000 Sr\n0.681420 0.681420 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.866569 0.866569 0.000000 As\n0.133431 0.133431 0.000000 As\n",
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"volume": 200.40695066298235,
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"formula_full": "Sr4 As2",
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"energy": -21.2334168,
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"updated_at": "2021-11-28T01:36:55.761000Z",
"spacegroup": 139
},
{
"id": "mp-1215689",
"created_at": "2022-09-04T14:43:16.411294Z",
"structure_string": "Zr2 Ga3 Ni1\n1.0\n2.083879 4.929782 0.000000\n-2.083879 4.929782 0.000000\n0.000000 4.343691 4.941991\nZr Ga Ni\n2 3 1\ndirect\n0.461272 0.461272 0.281387 Zr\n0.544177 0.544177 0.701137 Zr\n0.145816 0.145816 0.325427 Ga\n0.177365 0.177365 0.862965 Ga\n0.839253 0.839253 0.104901 Ga\n0.832118 0.832118 0.724183 Ni\n",
"nsites": 6,
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"Ga",
"Ni"
],
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"density": 7.364256655756891,
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"volume": 101.53883090314683,
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"formula_full": "Zr2 Ga3 Ni1",
"formula_reduced": "Zr2Ga3Ni",
"formula_anonymous": "AB2C3",
"energy": -35.51623594,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:04.351000Z",
"spacegroup": 8
},
{
"id": "mp-755072",
"created_at": "2022-09-04T14:43:18.859773Z",
"structure_string": "Na4 O2\n1.0\n3.688824 0.000000 0.000000\n0.000000 5.111625 0.000000\n0.000000 0.000000 5.403532\nNa O\n4 2\ndirect\n0.500000 0.824962 0.203654 Na\n0.000000 0.324962 0.296346 Na\n0.000000 0.675038 0.703654 Na\n0.500000 0.175038 0.796346 Na\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
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"volume": 101.88837787234583,
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"formula_full": "Na4 O2",
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"energy": -23.59843248,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:15.010000Z",
"spacegroup": 58
},
{
"id": "mp-1185945",
"created_at": "2022-09-04T14:43:17.663914Z",
"structure_string": "Mg1 Pt5\n1.0\n1.405019 -7.206094 0.000000\n1.405019 7.206094 0.000000\n0.000000 0.000000 4.670215\nMg Pt\n1 5\ndirect\n0.784262 0.215738 0.500000 Mg\n0.991202 0.008798 0.000000 Pt\n0.326562 0.673438 0.000000 Pt\n0.659145 0.340855 0.000000 Pt\n0.448158 0.551842 0.500000 Pt\n0.123911 0.876089 0.500000 Pt\n",
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"density": 17.55418454764601,
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"volume": 94.56904214780513,
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"formula_full": "Mg1 Pt5",
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"formula_anonymous": "AB5",
"energy": -33.50617982,
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"updated_at": "2021-11-28T01:36:08.251000Z",
"spacegroup": 38
},
{
"id": "mp-755493",
"created_at": "2022-09-04T14:43:12.525940Z",
"structure_string": "Cr1 Sb1 O4\n1.0\n5.592052 0.188775 -0.000006\n2.617100 4.945448 0.000001\n-4.104578 -2.567109 2.805167\nCr Sb O\n1 1 4\ndirect\n0.750017 0.249998 0.500005 Cr\n0.999997 0.000001 0.999999 Sb\n0.541763 0.041767 0.499999 O\n0.204692 0.204696 0.999999 O\n0.958230 0.458234 0.499999 O\n0.795301 0.795305 0.999999 O\n",
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"volume": 76.19151992225908,
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"formula_full": "Cr1 Sb1 O4",
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"updated_at": "2021-11-28T01:36:14.951000Z",
"spacegroup": 119
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{
"id": "mp-1236510",
"created_at": "2022-09-04T14:43:23.055861Z",
"structure_string": "Li1 Ru1 Pb1 O3\n1.0\n4.226085 0.232469 0.232238\n0.232156 4.229974 0.232399\n0.230095 0.230567 4.235893\nLi Ru Pb O\n1 1 1 3\ndirect\n0.766409 0.766332 0.769604 Li\n0.472277 0.472487 0.473535 Ru\n0.094911 0.094854 0.096966 Pb\n0.471049 0.470735 0.975071 O\n0.471647 0.973897 0.475848 O\n0.973700 0.471688 0.475638 O\n",
"nsites": 6,
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"volume": 75.06556616697213,
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"formula_full": "Li1 Ru1 Pb1 O3",
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{
"id": "mp-1072756",
"created_at": "2022-09-04T14:43:17.522932Z",
"structure_string": "U2 Cu2 Sn2\n1.0\n2.459457 -4.259905 0.000000\n2.459457 4.259905 0.000000\n0.000000 0.000000 5.832755\nU Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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"density": 11.420365729706518,
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"formula_full": "U2 Cu2 Sn2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:12.257000Z",
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{
"id": "mp-1094586",
"created_at": "2022-09-04T14:43:14.340919Z",
"structure_string": "Li4 Mg2\n1.0\n2.632458 -4.570883 0.000000\n2.632458 4.570883 0.000000\n0.000000 0.000000 4.997474\nLi Mg\n4 2\ndirect\n0.999196 0.333323 0.750000 Li\n0.333323 0.999196 0.750000 Li\n0.666677 0.000804 0.250000 Li\n0.000804 0.666677 0.250000 Li\n0.669250 0.669250 0.750000 Mg\n0.330750 0.330750 0.250000 Mg\n",
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"volume": 120.2657862183469,
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"formula_full": "Li4 Mg2",
"formula_reduced": "Li2Mg",
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"energy": -11.02749474,
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"updated_at": "2021-11-28T01:36:16.357000Z",
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}
]
}