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{
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"results": [
{
"id": "mp-1523196",
"created_at": "2022-09-04T14:44:42.356493Z",
"structure_string": "Ba1 Sr1 Nd1 W1 O6\n1.0\n0.000000 -4.312911 -4.312911\n4.312911 0.000000 -4.312911\n4.312911 -4.312911 0.000000\nBa Sr Nd W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.731341 0.268659 0.268659 O\n0.268659 0.731341 0.731341 O\n0.731341 0.268659 0.731341 O\n0.268659 0.731341 0.268659 O\n0.731341 0.731341 0.268659 O\n0.268659 0.268659 0.731341 O\n",
"nsites": 10,
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"formula_full": "Ba1 Sr1 Nd1 W1 O6",
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"spacegroup": 216
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{
"id": "mp-29798",
"created_at": "2022-09-04T14:44:42.381461Z",
"structure_string": "Tl1 Br1 O3\n1.0\n3.424074 -3.116567 0.000000\n3.424074 3.116567 0.000000\n0.587398 0.000000 4.592629\nTl Br O\n1 1 3\ndirect\n0.004451 0.004451 0.004451 Tl\n0.501816 0.501816 0.501816 Br\n0.436303 0.867127 0.436303 O\n0.867127 0.436303 0.436303 O\n0.436303 0.436303 0.867127 O\n",
"nsites": 5,
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"O"
],
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"volume": 98.01915838176099,
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"formula_full": "Tl1 Br1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:01.948000Z",
"spacegroup": 160
},
{
"id": "mp-1517265",
"created_at": "2022-09-04T14:44:42.460774Z",
"structure_string": "Ba1 Li1 Zr1 Bi1 O6\n1.0\n0.000000 -4.215784 -4.215784\n4.215784 0.000000 -4.215784\n4.215784 -4.215784 0.000000\nBa Li Zr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Bi\n0.748914 0.251086 0.251086 O\n0.251086 0.748914 0.748914 O\n0.748914 0.251086 0.748914 O\n0.251086 0.748914 0.251086 O\n0.748914 0.748914 0.251086 O\n0.251086 0.251086 0.748914 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Zr",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Li-O-Zr",
"density": 5.98900500812005,
"density_atomic": 0.06673212437740669,
"volume": 149.85286461801405,
"volume_molar": 9.024350440189043,
"formula_full": "Ba1 Li1 Zr1 Bi1 O6",
"formula_reduced": "BaLiZrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.03052114,
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"updated_at": "2021-11-28T01:36:43.632000Z",
"spacegroup": 216
},
{
"id": "mp-1038146",
"created_at": "2022-09-04T14:44:42.493477Z",
"structure_string": "K1 Mg30 Mn1 O32\n1.0\n8.567548 0.000000 0.000000\n0.000000 8.567548 0.000000\n0.000000 0.000000 8.639438\nK Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251314 0.251314 0.000000 Mg\n0.251314 0.748686 0.000000 Mg\n0.748686 0.251314 0.000000 Mg\n0.748686 0.748686 0.000000 Mg\n0.251174 0.251174 0.500000 Mg\n0.251174 0.748826 0.500000 Mg\n0.748826 0.251174 0.500000 Mg\n0.748826 0.748826 0.500000 Mg\n0.000000 0.250421 0.254295 Mg\n0.000000 0.749579 0.254295 Mg\n0.500000 0.249117 0.252243 Mg\n0.500000 0.750883 0.252243 Mg\n0.000000 0.250421 0.745705 Mg\n0.000000 0.749579 0.745705 Mg\n0.500000 0.249117 0.747757 Mg\n0.500000 0.750883 0.747757 Mg\n0.250421 0.000000 0.254295 Mg\n0.249117 0.500000 0.252243 Mg\n0.749579 0.000000 0.254295 Mg\n0.750883 0.500000 0.252243 Mg\n0.250421 0.000000 0.745705 Mg\n0.249117 0.500000 0.747757 Mg\n0.749579 0.000000 0.745705 Mg\n0.750883 0.500000 0.747757 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.257505 O\n0.000000 0.500000 0.251995 O\n0.500000 0.000000 0.251995 O\n0.500000 0.500000 0.273596 O\n0.000000 0.000000 0.742495 O\n0.000000 0.500000 0.748005 O\n0.500000 0.000000 0.748005 O\n0.500000 0.500000 0.726404 O\n0.249349 0.249349 0.248905 O\n0.249349 0.750651 0.248905 O\n0.750651 0.249349 0.248905 O\n0.750651 0.750651 0.248905 O\n0.249349 0.249349 0.751095 O\n0.249349 0.750651 0.751095 O\n0.750651 0.249349 0.751095 O\n0.750651 0.750651 0.751095 O\n0.000000 0.234455 0.000000 O\n0.000000 0.765545 0.000000 O\n0.500000 0.224903 0.000000 O\n0.500000 0.775097 0.000000 O\n0.000000 0.249719 0.500000 O\n0.000000 0.750281 0.500000 O\n0.500000 0.245057 0.500000 O\n0.500000 0.754943 0.500000 O\n0.234455 0.000000 0.000000 O\n0.224903 0.500000 0.000000 O\n0.765545 0.000000 0.000000 O\n0.775097 0.500000 0.000000 O\n0.249719 0.000000 0.500000 O\n0.245057 0.500000 0.500000 O\n0.750281 0.000000 0.500000 O\n0.754943 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "K-Mg-Mn-O",
"density": 3.49611854080242,
"density_atomic": 0.10092096374290015,
"volume": 634.1596198292591,
"volume_molar": 5.967185148312321,
"formula_full": "K1 Mg30 Mn1 O32",
"formula_reduced": "KMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -404.24231045,
"energy_per_atom": -6.31628610078125,
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"energy_uncorrected": -380.59031045,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.913000Z",
"spacegroup": 123
},
{
"id": "mp-12008",
"created_at": "2022-09-04T14:44:42.505262Z",
"structure_string": "Er1 Cd1 Cu4\n1.0\n0.000000 3.592881 3.592881\n3.592881 0.000000 3.592881\n3.592881 3.592881 0.000000\nEr Cd Cu\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Cd\n0.374392 0.876823 0.374392 Cu\n0.374392 0.374392 0.374392 Cu\n0.876823 0.374392 0.374392 Cu\n0.374392 0.374392 0.876823 Cu\n",
"nsites": 6,
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"elements": [
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"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-Er",
"density": 9.556813336211563,
"density_atomic": 0.06468338738411643,
"volume": 92.75952052989348,
"volume_molar": 9.310181491018806,
"formula_full": "Er1 Cd1 Cu4",
"formula_reduced": "ErCdCu4",
"formula_anonymous": "ABC4",
"energy": -23.39003933,
"energy_per_atom": -3.8983398883333336,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:41.132000Z",
"spacegroup": 216
},
{
"id": "mp-1041250",
"created_at": "2022-09-04T14:44:42.288683Z",
"structure_string": "Be12 Si12 Sb8 O48\n1.0\n8.264293 0.000000 0.000000\n0.000000 8.281207 0.000000\n0.000000 8.061887 14.366208\nBe Si Sb O\n12 12 8 48\ndirect\n0.151521 0.328509 0.242749 Be\n0.336385 0.985841 0.596562 Be\n0.836385 0.014159 0.903438 Be\n0.663615 0.014159 0.403438 Be\n0.163615 0.985841 0.096562 Be\n0.835284 0.307628 0.579324 Be\n0.335284 0.692372 0.920676 Be\n0.164716 0.692372 0.420676 Be\n0.664716 0.307628 0.079324 Be\n0.348479 0.328509 0.742749 Be\n0.848479 0.671491 0.757251 Be\n0.651521 0.671491 0.257251 Be\n0.772336 0.326265 0.240563 Si\n0.272336 0.673735 0.259437 Si\n0.227664 0.673735 0.759437 Si\n0.727664 0.326265 0.740563 Si\n0.282898 0.307448 0.084871 Si\n0.782898 0.692552 0.415129 Si\n0.717102 0.692552 0.915129 Si\n0.217102 0.307448 0.584871 Si\n0.789682 0.976355 0.093508 Si\n0.289682 0.023645 0.406492 Si\n0.210318 0.023645 0.906492 Si\n0.710318 0.976355 0.593508 Si\n0.503880 0.353088 0.907707 Sb\n0.996120 0.353088 0.407707 Sb\n0.496120 0.646912 0.092293 Sb\n0.003880 0.646912 0.592293 Sb\n0.447393 0.671402 0.582328 Sb\n0.947393 0.328598 0.917672 Sb\n0.552607 0.328598 0.417672 Sb\n0.052607 0.671402 0.082328 Sb\n0.836626 0.792631 0.956277 O\n0.959898 0.391035 0.207618 O\n0.459898 0.608965 0.292382 O\n0.040102 0.608965 0.792382 O\n0.540102 0.391035 0.707618 O\n0.469537 0.278317 0.049080 O\n0.969537 0.721683 0.450920 O\n0.530463 0.721683 0.950920 O\n0.030463 0.278317 0.549080 O\n0.975753 0.887537 0.111200 O\n0.475753 0.112463 0.388800 O\n0.024247 0.112463 0.888800 O\n0.832880 0.791730 0.640791 O\n0.332880 0.208270 0.859209 O\n0.167120 0.208270 0.359209 O\n0.667120 0.791730 0.140791 O\n0.336626 0.207369 0.543723 O\n0.524247 0.887537 0.611200 O\n0.663374 0.792631 0.456277 O\n0.163374 0.207369 0.043723 O\n0.264384 0.908685 0.523223 O\n0.344346 0.585165 0.857449 O\n0.155654 0.585165 0.357449 O\n0.655654 0.414835 0.142551 O\n0.258618 0.887447 0.188656 O\n0.758618 0.112553 0.311344 O\n0.741382 0.112553 0.811344 O\n0.241382 0.887447 0.688656 O\n0.263054 0.257313 0.190876 O\n0.763054 0.742687 0.309124 O\n0.736946 0.742687 0.809124 O\n0.236946 0.257313 0.690876 O\n0.765211 0.128230 0.124775 O\n0.265211 0.871770 0.375225 O\n0.234789 0.871770 0.875225 O\n0.734789 0.128230 0.624775 O\n0.206329 0.557314 0.205732 O\n0.706329 0.442686 0.294268 O\n0.793671 0.442686 0.794268 O\n0.293671 0.557314 0.705732 O\n0.269389 0.540086 0.025645 O\n0.769389 0.459914 0.474355 O\n0.730611 0.459914 0.974355 O\n0.230611 0.540086 0.525645 O\n0.235616 0.908685 0.023223 O\n0.735616 0.091315 0.476777 O\n0.764384 0.091315 0.976777 O\n0.844346 0.414835 0.642551 O\n",
"nsites": 80,
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"elements": [
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"density": 3.6940327471808856,
"density_atomic": 0.0813670349210587,
"volume": 983.1991552551351,
"volume_molar": 7.4012046350743965,
"formula_full": "Be12 Si12 Sb8 O48",
"formula_reduced": "Be3Si3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -595.78643944,
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"updated_at": "2021-11-28T01:36:43.409000Z",
"spacegroup": 14
},
{
"id": "mp-1028074",
"created_at": "2022-09-04T14:44:42.303865Z",
"structure_string": "Mg14 Mn1 Sb1\n1.0\n6.304300 0.004479 0.000000\n-3.148271 5.452965 0.000000\n0.000000 0.000000 10.305551\nMg Mn Sb\n14 1 1\ndirect\n0.167068 0.333533 0.625000 Mg\n0.166541 0.833270 0.625000 Mg\n0.668391 0.332989 0.125000 Mg\n0.666271 0.333339 0.625000 Mg\n0.668391 0.835401 0.125000 Mg\n0.666271 0.832931 0.625000 Mg\n0.332469 0.171012 0.372325 Mg\n0.332469 0.171012 0.877675 Mg\n0.332469 0.661457 0.372325 Mg\n0.332469 0.661457 0.877675 Mg\n0.838043 0.169022 0.371801 Mg\n0.838043 0.169022 0.878199 Mg\n0.831272 0.665636 0.377610 Mg\n0.831272 0.665636 0.872390 Mg\n0.165556 0.332778 0.125000 Mn\n0.163006 0.831503 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
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"density": 2.4221101628861237,
"density_atomic": 0.04514410817687573,
"volume": 354.42055776828295,
"volume_molar": 13.339815544489447,
"formula_full": "Mg14 Mn1 Sb1",
"formula_reduced": "Mg14MnSb",
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"energy": -35.60118342,
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"updated_at": "2021-11-28T01:36:43.740000Z",
"spacegroup": 38
},
{
"id": "mp-1523368",
"created_at": "2022-09-04T14:44:42.330382Z",
"structure_string": "Na1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.024519 -4.024519\n4.024519 0.000000 -4.024519\n4.024519 -4.024519 0.000000\nNa La Ce Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731122 0.268878 0.268878 O\n0.268878 0.731122 0.731122 O\n0.731122 0.268878 0.731122 O\n0.268878 0.731122 0.268878 O\n0.731122 0.731122 0.268878 O\n0.268878 0.268878 0.731122 O\n",
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"elements": [
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"Ce",
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"O"
],
"chemical_system": "Ce-La-Na-Ni-O",
"density": 5.817135171348057,
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"volume": 130.36828183339554,
"volume_molar": 7.850961438400589,
"formula_full": "Na1 La1 Ce1 Ni1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -72.45564252999999,
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"spacegroup": 216
},
{
"id": "mp-775804",
"created_at": "2022-09-04T14:44:42.505385Z",
"structure_string": "Li12 Sb4 S12\n1.0\n11.924756 0.000000 0.000000\n0.000000 4.154212 0.000000\n0.000000 3.703281 12.179939\nLi Sb S\n12 4 12\ndirect\n0.450505 0.890278 0.613325 Li\n0.973336 0.814439 0.625385 Li\n0.223305 0.425519 0.017258 Li\n0.049495 0.890278 0.113325 Li\n0.526664 0.814439 0.125385 Li\n0.723305 0.574481 0.482742 Li\n0.276695 0.425519 0.517258 Li\n0.473336 0.185561 0.874615 Li\n0.950505 0.109722 0.886675 Li\n0.776695 0.574481 0.982742 Li\n0.026664 0.185561 0.374615 Li\n0.549495 0.109722 0.386675 Li\n0.693430 0.522120 0.748818 Sb\n0.806570 0.522120 0.248818 Sb\n0.193430 0.477880 0.751182 Sb\n0.306570 0.477880 0.251182 Sb\n0.654798 0.982423 0.575502 S\n0.587087 0.662238 0.897535 S\n0.845202 0.982423 0.075502 S\n0.881583 0.682018 0.803205 S\n0.912913 0.662238 0.397535 S\n0.618417 0.682018 0.303205 S\n0.381583 0.317982 0.696795 S\n0.087087 0.337762 0.602465 S\n0.118417 0.317982 0.196795 S\n0.154798 0.017577 0.924498 S\n0.412913 0.337762 0.102465 S\n0.345202 0.017577 0.424498 S\n",
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"volume": 603.3693854564401,
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"formula_full": "Li12 Sb4 S12",
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