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{
"id": "mp-1008505",
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"structure_string": "Ba2 Pd2\n1.0\n2.234978 -6.036421 0.000000\n2.234978 6.036421 0.000000\n0.000000 0.000000 4.737280\nBa Pd\n2 2\ndirect\n0.863480 0.136520 0.750000 Ba\n0.136520 0.863480 0.250000 Ba\n0.569912 0.430088 0.750000 Pd\n0.430088 0.569912 0.250000 Pd\n",
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{
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"updated_at": "2021-11-28T01:35:00.976000Z",
"spacegroup": 136
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{
"id": "mp-1008500",
"created_at": "2022-09-04T14:48:29.909612Z",
"structure_string": "Ba2 O2\n1.0\n1.924676 -3.333636 0.000000\n1.924676 3.333636 0.000000\n0.000000 0.000000 6.695042\nBa O\n2 2\ndirect\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
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"volume": 85.913044572136,
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"formula_full": "Ba2 O2",
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"band_gap": 2.3602000000000003,
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"updated_at": "2021-11-28T01:39:43.384000Z",
"spacegroup": 194
},
{
"id": "mp-1008498",
"created_at": "2022-09-04T14:41:11.006806Z",
"structure_string": "Ca4\n1.0\n-3.728040 3.728040 3.263556\n3.728040 -3.728040 3.263556\n3.728040 3.728040 -3.263556\nCa\n4\ndirect\n0.169766 0.669766 0.839531 Ca\n0.830234 0.330234 0.160469 Ca\n0.330234 0.169766 0.500000 Ca\n0.669766 0.830234 0.500000 Ca\n",
"nsites": 4,
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"elements": [
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"density": 1.467246027055084,
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"volume": 181.4312895970685,
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"formula_full": "Ca4",
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"updated_at": "2021-11-28T01:35:12.129000Z",
"spacegroup": 140
},
{
"id": "mp-1008492",
"created_at": "2022-09-04T14:41:04.791902Z",
"structure_string": "Br2 Cl2\n1.0\n2.463758 -3.938873 0.000000\n2.463758 3.938873 0.000000\n0.000000 0.000000 7.810701\nBr Cl\n2 2\ndirect\n0.000000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.713352 0.713352 0.250000 Cl\n0.286648 0.286648 0.750000 Cl\n",
"nsites": 4,
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"elements": [
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"Cl"
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"density": 2.5271615889277146,
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"volume": 151.59680009781542,
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"formula_full": "Br2 Cl2",
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"updated_at": "2021-11-28T01:35:12.364000Z",
"spacegroup": 63
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{
"id": "mp-1008491",
"created_at": "2022-09-04T14:39:10.920181Z",
"structure_string": "Be1 Si1 P2\n1.0\n0.000000 2.950264 2.950264\n2.950264 0.000000 2.950264\n2.950264 2.950264 0.000000\nBe Si P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Si\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
"nsites": 4,
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"elements": [
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"Si",
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"density": 3.202358298195269,
"density_atomic": 0.07788384000069812,
"volume": 51.358535993656005,
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"formula_full": "Be1 Si1 P2",
"formula_reduced": "BeSiP2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -17.75202546,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.215000Z",
"spacegroup": 225
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{
"id": "mp-1008490",
"created_at": "2022-09-04T14:48:00.694678Z",
"structure_string": "Bi1 I3\n1.0\n0.000000 4.066130 4.066130\n4.066130 0.000000 4.066130\n4.066130 4.066130 0.000000\nBi I\n1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 I\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n",
"nsites": 4,
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"elements": [
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"I"
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"chemical_system": "Bi-I",
"density": 7.282858837979884,
"density_atomic": 0.02974994841657329,
"volume": 134.4540146419768,
"volume_molar": 20.242525048027137,
"formula_full": "Bi1 I3",
"formula_reduced": "BiI3",
"formula_anonymous": "AB3",
"energy": -9.12994169,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:24.949000Z",
"spacegroup": 225
},
{
"id": "mp-1008489",
"created_at": "2022-09-04T14:47:28.639827Z",
"structure_string": "Cd1 N1\n1.0\n2.986837 0.000000 0.000000\n0.000000 2.986837 0.000000\n0.000000 0.000000 2.986837\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"chemical_system": "Cd-N",
"density": 7.878116782339816,
"density_atomic": 0.07505773037061107,
"volume": 26.64615610043948,
"volume_molar": 8.023345137488961,
"formula_full": "Cd1 N1",
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"energy": -6.91200728,
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"updated_at": "2021-11-28T01:38:08.227000Z",
"spacegroup": 221
},
{
"id": "mp-1008488",
"created_at": "2022-09-04T14:45:27.777574Z",
"structure_string": "Bi2 Pd2\n1.0\n2.153320 -3.729660 0.000000\n2.153320 3.729660 0.000000\n0.000000 0.000000 5.795504\nBi Pd\n2 2\ndirect\n0.333333 0.666667 0.250000 Bi\n0.666667 0.333333 0.750000 Bi\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 11.252326113782399,
"density_atomic": 0.042969566150226096,
"volume": 93.08914095189097,
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"updated_at": "2021-11-28T01:36:55.013000Z",
"spacegroup": 194
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{
"id": "mp-1008487",
"created_at": "2022-09-04T14:46:19.179657Z",
"structure_string": "B2 W2\n1.0\n1.591431 -4.263524 0.000000\n1.591431 4.263524 0.000000\n0.000000 0.000000 3.109849\nB W\n2 2\ndirect\n0.560600 0.439400 0.750000 B\n0.439400 0.560600 0.250000 B\n0.855289 0.144711 0.750000 W\n0.144711 0.855289 0.250000 W\n",
"nsites": 4,
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"density": 15.318276657145134,
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"updated_at": "2021-11-28T01:37:24.705000Z",
"spacegroup": 63
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{
"id": "mp-1008483",
"created_at": "2022-09-04T14:48:14.770134Z",
"structure_string": "Cd2 N2\n1.0\n1.673386 -2.898390 0.000000\n1.673386 2.898390 0.000000\n0.000000 0.000000 5.867336\nCd N\n2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"elements": [
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"density": 7.3767160897126125,
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"volume": 56.91462895053538,
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{
"id": "mp-1008472",
"created_at": "2022-09-04T14:39:39.458287Z",
"structure_string": "Cd1 Si1 P2\n1.0\n0.000000 3.262144 3.262144\n3.262144 0.000000 3.262144\n3.262144 3.262144 0.000000\nCd Si P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Si\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
"nsites": 4,
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"density": 4.841887324930166,
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"updated_at": "2021-11-28T01:34:25.695000Z",
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]
}