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{
"id": "mp-1096456",
"created_at": "2022-09-04T14:39:42.187991Z",
"structure_string": "Sc1 Zn2 Cu1\n1.0\n-4.980760 5.254752 6.981702\n4.980760 -5.254752 6.981702\n4.980760 5.254752 -6.981702\nSc Zn Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.729664 0.000000 0.729664 Zn\n0.270336 0.000000 0.270336 Zn\n0.500000 0.000000 0.500000 Cu\n",
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"elements": [
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"volume": 730.9188107763933,
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{
"id": "mp-1097551",
"created_at": "2022-09-04T14:46:22.715328Z",
"structure_string": "La2 Be1 Ge1\n1.0\n-5.406773 5.990641 8.477865\n5.406773 -5.990641 8.477865\n5.406773 5.990641 -8.477865\nLa Be Ge\n2 1 1\ndirect\n0.000000 0.249432 0.249432 La\n0.000000 0.750568 0.750568 La\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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"density": 0.5434323907275538,
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"volume": 1098.3934106023044,
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"formula_full": "La2 Be1 Ge1",
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"updated_at": "2021-11-28T01:37:29.782000Z",
"spacegroup": 71
},
{
"id": "mp-1097359",
"created_at": "2022-09-04T14:46:10.959591Z",
"structure_string": "Ba1 Ca1 Hg2\n1.0\n-6.723908 6.898591 9.529650\n6.723908 -6.898591 9.529650\n6.723908 6.898591 -9.529650\nBa Ca Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.238050 0.000000 0.238050 Hg\n0.761950 0.000000 0.761950 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Ca-Hg",
"density": 0.5433718880158018,
"density_atomic": 0.002262251524522025,
"volume": 1768.1499853758,
"volume_molar": 266.2012024181252,
"formula_full": "Ba1 Ca1 Hg2",
"formula_reduced": "BaCaHg2",
"formula_anonymous": "ABC2",
"energy": -1.30704917,
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"energy_above_hull": null,
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"energy_uncorrected": -1.30704917,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.776000Z",
"spacegroup": 71
},
{
"id": "mp-1097265",
"created_at": "2022-09-04T14:48:21.303131Z",
"structure_string": "Y2 Zn1 Os1\n1.0\n-5.686439 6.336626 9.193440\n5.686439 -6.336626 9.193440\n5.686439 6.336626 -9.193440\nY Zn Os\n2 1 1\ndirect\n0.000000 0.289611 0.289611 Y\n0.000000 0.710389 0.710389 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"Zn",
"Os"
],
"chemical_system": "Os-Y-Zn",
"density": 0.5431906791198091,
"density_atomic": 0.0030187246026456343,
"volume": 1325.0629078566385,
"volume_molar": 199.4928836741897,
"formula_full": "Y2 Zn1 Os1",
"formula_reduced": "Y2ZnOs",
"formula_anonymous": "ABC2",
"energy": -15.68445529,
"energy_per_atom": -3.9211138225,
"energy_above_hull": null,
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"energy_uncorrected": -15.68445529,
"band_gap": 0.1277999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.044000Z",
"spacegroup": 71
},
{
"id": "mp-1096582",
"created_at": "2022-09-04T14:47:08.380314Z",
"structure_string": "Sc2 Cu1 Hg1\n1.0\n-5.437066 5.931803 8.390638\n5.437066 -5.931803 8.390638\n5.437066 5.931803 -8.390638\nSc Cu Hg\n2 1 1\ndirect\n0.000000 0.231749 0.231749 Sc\n0.000000 0.768251 0.768251 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-Hg-Sc",
"density": 0.543131169292508,
"density_atomic": 0.0036953339430813126,
"volume": 1082.4461500939872,
"volume_molar": 162.96607702465195,
"formula_full": "Sc2 Cu1 Hg1",
"formula_reduced": "Sc2CuHg",
"formula_anonymous": "ABC2",
"energy": -9.18390953,
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"energy_uncorrected": -9.18390953,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.588000Z",
"spacegroup": 71
},
{
"id": "mp-1096468",
"created_at": "2022-09-04T14:42:20.324862Z",
"structure_string": "Li1 Zn2 Cu1\n1.0\n-4.662553 5.057437 6.532385\n4.662553 -5.057437 6.532385\n4.662553 5.057437 -6.532385\nLi Zn Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.741262 0.000000 0.741262 Zn\n0.258738 0.000000 0.258738 Zn\n0.500000 0.000000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cu"
],
"chemical_system": "Cu-Li-Zn",
"density": 0.5425223473906745,
"density_atomic": 0.0064919320286357845,
"volume": 616.1493962592459,
"volume_molar": 92.76345983655492,
"formula_full": "Li1 Zn2 Cu1",
"formula_reduced": "LiZn2Cu",
"formula_anonymous": "ABC2",
"energy": -4.63993638,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -4.63993638,
"band_gap": 1.4406,
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"total_magnetization": 0.0005932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.350000Z",
"spacegroup": 71
},
{
"id": "mp-1096273",
"created_at": "2022-09-04T14:45:21.679525Z",
"structure_string": "Mn2 Cr1 Fe1\n1.0\n-4.761419 5.151687 6.793831\n4.761419 -5.151687 6.793831\n4.761419 5.151687 -6.793831\nMn Cr Fe\n2 1 1\ndirect\n0.271537 0.000000 0.271537 Mn\n0.728463 0.000000 0.728463 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 4,
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"elements": [
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"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Mn",
"density": 0.5423519646607768,
"density_atomic": 0.006000665126678229,
"volume": 666.5927718939831,
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"formula_full": "Mn2 Cr1 Fe1",
"formula_reduced": "Mn2CrFe",
"formula_anonymous": "ABC2",
"energy": -24.1006382,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.273000Z",
"spacegroup": 71
},
{
"id": "mp-1211669",
"created_at": "2022-09-04T14:48:24.794649Z",
"structure_string": "Li1 N6 O6\n1.0\n6.807816 3.516440 0.000000\n-6.807816 3.516440 0.000000\n0.000000 3.287679 11.960857\nLi N O\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.749905 0.749905 0.505739 N\n0.250095 0.250095 0.494261 N\n0.894581 0.263736 0.000024 N\n0.105419 0.736264 0.999976 N\n0.263736 0.894581 0.000024 N\n0.736264 0.105419 0.999976 N\n0.741300 0.903698 0.504226 O\n0.258700 0.096302 0.495774 O\n0.264664 0.264664 0.000045 O\n0.096302 0.258700 0.495774 O\n0.735336 0.735336 0.999955 O\n0.903698 0.741300 0.504226 O\n",
"nsites": 13,
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"elements": [
"Li",
"N",
"O"
],
"chemical_system": "Li-N-O",
"density": 0.5421698512411598,
"density_atomic": 0.022700741208947498,
"volume": 572.6685256812693,
"volume_molar": 26.528388234417534,
"formula_full": "Li1 N6 O6",
"formula_reduced": "Li(NO)6",
"formula_anonymous": "AB6C6",
"energy": -83.61008071,
"energy_per_atom": -6.43154467,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:30.706000Z",
"spacegroup": 12
},
{
"id": "mp-1095801",
"created_at": "2022-09-04T14:43:58.507406Z",
"structure_string": "Y2 Zn1 Hg1\n1.0\n-6.030603 6.285285 8.966578\n6.030603 -6.285285 8.966578\n6.030603 6.285285 -8.966578\nY Zn Hg\n2 1 1\ndirect\n0.000000 0.251112 0.251112 Y\n0.000000 0.748888 0.748888 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"density": 0.5420937865399165,
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"volume": 1359.4787909837573,
"volume_molar": 204.67431598847014,
"formula_full": "Y2 Zn1 Hg1",
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"energy": -6.81864256,
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"updated_at": "2021-11-28T01:36:11.675000Z",
"spacegroup": 71
},
{
"id": "mp-1096051",
"created_at": "2022-09-04T14:48:02.824282Z",
"structure_string": "Li1 Cd2 Cu1\n1.0\n-5.376745 5.456442 7.709052\n5.376745 -5.456442 7.709052\n5.376745 5.456442 -7.709052\nLi Cd Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.261587 0.261587 Cd\n0.000000 0.738413 0.738413 Cd\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 4,
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"density": 0.5420456093005805,
"density_atomic": 0.0044215041988915,
"volume": 904.6695016150445,
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"formula_full": "Li1 Cd2 Cu1",
"formula_reduced": "LiCd2Cu",
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"updated_at": "2021-11-28T01:38:21.635000Z",
"spacegroup": 71
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{
"id": "mp-1095936",
"created_at": "2022-09-04T14:43:02.154890Z",
"structure_string": "Al1 Zn1 Cu2\n1.0\n-4.771745 4.991418 7.057633\n4.771745 -4.991418 7.057633\n4.771745 4.991418 -7.057633\nAl Zn Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Zn\n0.000000 0.246510 0.246510 Cu\n0.000000 0.753490 0.753490 Cu\n",
"nsites": 4,
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"density": 0.5420368862793987,
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"volume": 672.3884278126009,
"volume_molar": 101.23044394206453,
"formula_full": "Al1 Zn1 Cu2",
"formula_reduced": "AlZnCu2",
"formula_anonymous": "ABC2",
"energy": -7.47828025,
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"updated_at": "2021-11-28T01:36:03.102000Z",
"spacegroup": 71
},
{
"id": "mp-1093578",
"created_at": "2022-09-04T14:46:12.865612Z",
"structure_string": "Ca2 Hg1 Bi1\n1.0\n-6.110811 6.598313 9.302533\n6.110811 -6.598313 9.302533\n6.110811 6.598313 -9.302533\nCa Hg Bi\n2 1 1\ndirect\n0.000000 0.267416 0.267416 Ca\n0.000000 0.732584 0.732584 Ca\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
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],
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"density": 0.542012919395413,
"density_atomic": 0.002666042178216822,
"volume": 1500.3513570349414,
"volume_molar": 225.88317653803583,
"formula_full": "Ca2 Hg1 Bi1",
"formula_reduced": "Ca2HgBi",
"formula_anonymous": "ABC2",
"energy": -5.39313568,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.958000Z",
"spacegroup": 71
}
]
}