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{
"id": "mp-1147580",
"created_at": "2022-09-04T14:43:35.348567Z",
"structure_string": "Sr2 Cu1 Se1 O2\n1.0\n3.951388 0.000000 0.000000\n0.000000 3.951388 0.000000\n0.000000 0.000000 6.986685\nSr Cu Se O\n2 1 1 2\ndirect\n0.000000 0.000000 0.242525 Sr\n0.000000 0.000000 0.757475 Sr\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Se\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "Zr1 Ga1 Rh2\n1.0\n-4.703209 5.530166 7.819981\n4.703209 -5.530166 7.819981\n4.703209 5.530166 -7.819981\nZr Ga Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.264636 0.264636 Rh\n0.000000 0.735364 0.735364 Rh\n",
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"volume": 813.5760122802542,
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},
{
"id": "mp-640044",
"created_at": "2022-09-04T14:43:35.397756Z",
"structure_string": "Pu4 Sn2 Pd4\n1.0\n7.567178 0.000000 0.000000\n0.000000 7.567178 0.000000\n0.000000 0.000000 3.825313\nPu Sn Pd\n4 2 4\ndirect\n0.674603 0.174603 0.500000 Pu\n0.174603 0.325397 0.500000 Pu\n0.325397 0.825397 0.500000 Pu\n0.825397 0.674603 0.500000 Pu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.870075 0.370075 0.000000 Pd\n0.370075 0.129925 0.000000 Pd\n0.629925 0.870075 0.000000 Pd\n0.129925 0.629925 0.000000 Pd\n",
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"formula_full": "Pu4 Sn2 Pd4",
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{
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"structure_string": "Ce5 Ag1 Se8\n1.0\n-4.423953 4.423953 4.511988\n4.423953 -4.423953 4.511988\n4.423953 4.423953 -4.511988\nCe Ag Se\n5 1 8\ndirect\n0.012120 0.632804 0.880126 Ce\n0.868006 0.987880 0.620684 Ce\n0.752678 0.131994 0.119874 Ce\n0.500000 0.500000 0.000000 Ce\n0.367196 0.247322 0.379316 Ce\n0.250000 0.750000 0.500000 Ag\n0.136374 0.384998 0.111655 Se\n0.643329 0.245681 0.760299 Se\n0.975282 0.863626 0.248624 Se\n0.754319 0.514618 0.397649 Se\n0.485382 0.883030 0.239701 Se\n0.615002 0.726658 0.751376 Se\n0.273342 0.024718 0.888345 Se\n0.116970 0.356671 0.602351 Se\n",
"nsites": 14,
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"formula_full": "Ce5 Ag1 Se8",
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"spacegroup": 82
},
{
"id": "mp-1103979",
"created_at": "2022-09-04T14:43:35.280022Z",
"structure_string": "Nd10 Ru4\n1.0\n3.297630 8.219536 0.000000\n-3.297630 8.219536 0.000000\n0.000000 0.848717 7.338444\nNd Ru\n10 4\ndirect\n0.021195 0.793068 0.914892 Nd\n0.206932 0.978805 0.585108 Nd\n0.978805 0.206932 0.085108 Nd\n0.793068 0.021195 0.414892 Nd\n0.359322 0.206326 0.814861 Nd\n0.793674 0.640678 0.685139 Nd\n0.640678 0.793674 0.185139 Nd\n0.206326 0.359322 0.314861 Nd\n0.579487 0.420513 0.750000 Nd\n0.420513 0.579487 0.250000 Nd\n0.177329 0.601901 0.575574 Ru\n0.398099 0.822671 0.924426 Ru\n0.822671 0.398099 0.424426 Ru\n0.601901 0.177329 0.075574 Ru\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Nd-Ru",
"density": 7.7083644384648595,
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"volume": 397.8168804510914,
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"formula_full": "Nd10 Ru4",
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"formula_anonymous": "A2B5",
"energy": -87.84555483,
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"spacegroup": 15
},
{
"id": "mp-754336",
"created_at": "2022-09-04T14:43:34.407508Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n-2.075916 2.075916 4.326784\n2.075916 -2.075916 4.326784\n2.075916 2.075916 -4.326784\nLi Mn Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Fe\n0.516802 0.016802 0.500000 O\n0.231971 0.231971 0.000000 O\n0.983198 0.483198 0.500000 O\n0.768029 0.768029 0.000000 O\n",
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"O"
],
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"density": 4.200396205582874,
"density_atomic": 0.10726183641295396,
"volume": 74.58384330844669,
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"formula_full": "Li2 Mn1 Fe1 O4",
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"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:36:18.579000Z",
"spacegroup": 119
},
{
"id": "mp-973964",
"created_at": "2022-09-04T14:43:35.543437Z",
"structure_string": "Lu2 Ga1 Ag1\n1.0\n0.000000 3.542148 3.542148\n3.542148 0.000000 3.542148\n3.542148 3.542148 0.000000\nLu Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1102897",
"created_at": "2022-09-04T14:43:35.662891Z",
"structure_string": "Eu4 Zn4 Pd4\n1.0\n4.573203 0.000000 0.000000\n0.000000 7.239279 0.000000\n0.000000 0.000000 7.816079\nEu Zn Pd\n4 4 4\ndirect\n0.250000 0.013027 0.305580 Eu\n0.250000 0.513027 0.194420 Eu\n0.750000 0.986973 0.694420 Eu\n0.750000 0.486973 0.805580 Eu\n0.250000 0.666055 0.576402 Zn\n0.250000 0.166055 0.923598 Zn\n0.750000 0.333945 0.423598 Zn\n0.750000 0.833945 0.076402 Zn\n0.250000 0.293209 0.601109 Pd\n0.250000 0.793209 0.898891 Pd\n0.750000 0.706791 0.398891 Pd\n0.750000 0.206791 0.101109 Pd\n",
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{
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"created_at": "2022-09-04T14:43:35.664370Z",
"structure_string": "Ni2 Se2\n1.0\n1.845917 -3.197223 0.000000\n1.845917 3.197223 0.000000\n0.000000 0.000000 5.215140\nNi Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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"updated_at": "2021-11-28T01:36:14.388000Z",
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},
{
"id": "mp-1028082",
"created_at": "2022-09-04T14:43:34.276397Z",
"structure_string": "Ba1 Mg14 Mn1\n1.0\n6.591521 -0.000000 0.000000\n-3.295760 5.708424 0.000000\n0.000000 0.000000 10.498250\nBa Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.156301 0.828150 0.125000 Mg\n0.182289 0.841144 0.625000 Mg\n0.671850 0.343699 0.125000 Mg\n0.658856 0.317711 0.625000 Mg\n0.671850 0.828150 0.125000 Mg\n0.658856 0.841144 0.625000 Mg\n0.333223 0.166777 0.349197 Mg\n0.333223 0.166777 0.900803 Mg\n0.333223 0.666447 0.349197 Mg\n0.333223 0.666447 0.900803 Mg\n0.833553 0.166777 0.349197 Mg\n0.833553 0.166777 0.900803 Mg\n0.833333 0.666667 0.384200 Mg\n0.833333 0.666667 0.865800 Mg\n0.166667 0.333333 0.125000 Mn\n",
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"volume": 395.01971747131444,
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"formula_full": "Ba1 Mg14 Mn1",
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{
"id": "mp-776109",
"created_at": "2022-09-04T14:43:35.740024Z",
"structure_string": "Ti1 Mn3 Cr2 P6 O24\n1.0\n7.261400 -4.338302 0.000000\n7.261400 4.338302 0.000000\n4.669495 0.000000 7.052986\nTi Mn Cr P O\n1 3 2 6 24\ndirect\n0.852974 0.852974 0.852974 Ti\n0.146564 0.146564 0.146564 Mn\n0.353935 0.353935 0.353935 Mn\n0.645602 0.645602 0.645602 Mn\n0.999724 0.999724 0.999724 Cr\n0.501219 0.501219 0.501219 Cr\n0.550572 0.250832 0.949412 P\n0.949412 0.550572 0.250832 P\n0.250832 0.949412 0.550572 P\n0.749764 0.049469 0.449693 P\n0.049469 0.449693 0.749764 P\n0.449693 0.749764 0.049469 P\n0.320302 0.098656 0.518628 O\n0.518628 0.320302 0.098656 O\n0.906518 0.064831 0.248018 O\n0.098656 0.518628 0.320302 O\n0.828412 0.988687 0.611013 O\n0.601565 0.249378 0.445962 O\n0.064831 0.248018 0.906518 O\n0.249378 0.445962 0.601565 O\n0.396273 0.177785 0.989940 O\n0.445962 0.601565 0.249378 O\n0.754581 0.090521 0.930905 O\n0.989940 0.396273 0.177785 O\n0.988687 0.611013 0.828412 O\n0.248018 0.906518 0.064831 O\n0.567943 0.401491 0.745145 O\n0.611013 0.828412 0.988687 O\n0.745145 0.567943 0.401491 O\n0.930905 0.754581 0.090521 O\n0.401491 0.745145 0.567943 O\n0.177785 0.989940 0.396273 O\n0.897824 0.487374 0.678488 O\n0.090521 0.930905 0.754581 O\n0.487374 0.678488 0.897824 O\n0.678488 0.897824 0.487374 O\n",
"nsites": 36,
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"formula_full": "Ti1 Mn3 Cr2 P6 O24",
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}
]
}