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{
"id": "mp-9307",
"created_at": "2022-09-04T14:44:22.910158Z",
"structure_string": "Ba2 Zn1 N2\n1.0\n-2.110529 2.110529 6.527481\n2.110529 -2.110529 6.527481\n2.110529 2.110529 -6.527481\nBa Zn N\n2 1 2\ndirect\n0.655391 0.655391 0.000000 Ba\n0.344609 0.344609 0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.858455 0.858455 0.000000 N\n0.141545 0.141545 0.000000 N\n",
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"volume": 116.30228721916637,
"volume_molar": 14.007774886875378,
"formula_full": "Ba2 Zn1 N2",
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{
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"structure_string": "Ba2 Zn1 Mo1 O6\n1.0\n0.000000 4.120398 4.120398\n4.120398 0.000000 4.120398\n4.120398 4.120398 0.000000\nBa Zn Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.762376 0.237624 0.237624 O\n0.237624 0.762376 0.762376 O\n0.237624 0.762376 0.237624 O\n0.762376 0.237624 0.762376 O\n0.237624 0.237624 0.762376 O\n0.762376 0.762376 0.237624 O\n",
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"formula_full": "Ba2 Zn1 Mo1 O6",
"formula_reduced": "Ba2ZnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -71.03415072,
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"updated_at": "2021-11-28T01:37:55.870000Z",
"spacegroup": 225
},
{
"id": "mp-1093603",
"created_at": "2022-09-04T14:40:15.814535Z",
"structure_string": "Ba2 Zn1 In1\n1.0\n-6.703487 7.025847 9.288618\n6.703487 -7.025847 9.288618\n6.703487 7.025847 -9.288618\nBa Zn In\n2 1 1\ndirect\n0.740505 0.000000 0.740505 Ba\n0.259495 0.000000 0.259495 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-In-Zn",
"density": 0.43165456785755274,
"density_atomic": 0.002285858998932451,
"volume": 1749.8892109566218,
"volume_molar": 263.45197856965274,
"formula_full": "Ba2 Zn1 In1",
"formula_reduced": "Ba2ZnIn",
"formula_anonymous": "ABC2",
"energy": -3.15202952,
"energy_per_atom": -0.78800738,
"energy_above_hull": null,
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"energy_uncorrected": -3.15202952,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.327000Z",
"spacegroup": 71
},
{
"id": "mp-1183381",
"created_at": "2022-09-04T14:40:34.946759Z",
"structure_string": "Ba2 Zn1 In1\n1.0\n0.000000 4.200071 4.200071\n4.200071 0.000000 4.200071\n4.200071 4.200071 0.000000\nBa Zn In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"In"
],
"chemical_system": "Ba-In-Zn",
"density": 5.097379909915019,
"density_atomic": 0.026993555972056556,
"volume": 148.18351476703396,
"volume_molar": 22.30954960596543,
"formula_full": "Ba2 Zn1 In1",
"formula_reduced": "Ba2ZnIn",
"formula_anonymous": "ABC2",
"energy": -8.99320598,
"energy_per_atom": -2.248301495,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -8.99320598,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.631000Z",
"spacegroup": 225
},
{
"id": "mp-1183301",
"created_at": "2022-09-04T14:41:19.266515Z",
"structure_string": "Ba2 Zn1 Hg1\n1.0\n0.000000 4.172964 4.172964\n4.172964 0.000000 4.172964\n4.172964 4.172964 0.000000\nBa Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 6.177372703574044,
"density_atomic": 0.02752301972670864,
"volume": 145.3328900577852,
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"formula_full": "Ba2 Zn1 Hg1",
"formula_reduced": "Ba2ZnHg",
"formula_anonymous": "ABC2",
"energy": -6.79448758,
"energy_per_atom": -1.698621895,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -6.79448758,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.037000Z",
"spacegroup": 225
},
{
"id": "mp-1096148",
"created_at": "2022-09-04T14:47:28.760524Z",
"structure_string": "Ba2 Zn1 Hg1\n1.0\n-6.820881 6.854115 9.634875\n6.820881 -6.854115 9.634875\n6.820881 6.854115 -9.634875\nBa Zn Hg\n2 1 1\ndirect\n0.251619 0.000000 0.251619 Ba\n0.748381 0.000000 0.748381 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 0.49827578167068304,
"density_atomic": 0.0022200464220539637,
"volume": 1801.7641254092523,
"volume_molar": 271.2619294883202,
"formula_full": "Ba2 Zn1 Hg1",
"formula_reduced": "Ba2ZnHg",
"formula_anonymous": "ABC2",
"energy": -1.21157118,
"energy_per_atom": -0.302892795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.21157118,
"band_gap": 0.0318,
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"total_magnetization": 1.9997771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.681000Z",
"spacegroup": 71
},
{
"id": "mp-1096058",
"created_at": "2022-09-04T14:39:26.342511Z",
"structure_string": "Ba2 Zn1 Ga1\n1.0\n-6.584391 6.773162 9.287944\n6.584391 -6.773162 9.287944\n6.584391 6.773162 -9.287944\nBa Zn Ga\n2 1 1\ndirect\n0.263926 0.000000 0.263926 Ba\n0.736074 0.000000 0.736074 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Ga"
],
"chemical_system": "Ba-Ga-Zn",
"density": 0.41069513575582467,
"density_atomic": 0.002414200502529215,
"volume": 1656.8632124007252,
"volume_molar": 249.4465871285736,
"formula_full": "Ba2 Zn1 Ga1",
"formula_reduced": "Ba2ZnGa",
"formula_anonymous": "ABC2",
"energy": -3.27036875,
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"updated_at": "2021-11-28T01:34:32.758000Z",
"spacegroup": 71
},
{
"id": "mp-7739",
"created_at": "2022-09-04T14:48:23.898237Z",
"structure_string": "Ba2 Zn1 F6\n1.0\n-2.100207 2.100207 8.169416\n2.100207 -2.100207 8.169416\n2.100207 2.100207 -8.169416\nBa Zn F\n2 1 6\ndirect\n0.848186 0.848186 0.000000 Ba\n0.151814 0.151814 0.000000 Ba\n0.500000 0.500000 0.000000 Zn\n0.620636 0.620636 0.000000 F\n0.379364 0.379364 0.000000 F\n0.500000 0.000000 0.500000 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 9,
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"elements": [
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"Zn",
"F"
],
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"density": 5.230953285945677,
"density_atomic": 0.06244063387300242,
"volume": 144.13690960128685,
"volume_molar": 9.644586203670498,
"formula_full": "Ba2 Zn1 F6",
"formula_reduced": "Ba2ZnF6",
"formula_anonymous": "AB2C6",
"energy": -49.18048101000001,
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"energy_uncorrected": -46.40848101,
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"total_magnetization": 5.1e-06,
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"updated_at": "2021-11-28T01:39:20.637000Z",
"spacegroup": 139
},
{
"id": "mp-984784",
"created_at": "2022-09-04T14:46:33.762779Z",
"structure_string": "Ba2 Zn1 Cd1\n1.0\n0.000000 4.220363 4.220363\n4.220363 0.000000 4.220363\n4.220363 4.220363 0.000000\nBa Zn Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Cd-Zn",
"density": 4.9976209090964305,
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"volume": 150.34168603168672,
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"formula_full": "Ba2 Zn1 Cd1",
"formula_reduced": "Ba2ZnCd",
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"updated_at": "2021-11-28T01:37:30.775000Z",
"spacegroup": 225
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{
"id": "mp-1095934",
"created_at": "2022-09-04T14:42:06.517645Z",
"structure_string": "Ba2 Zn1 Au1\n1.0\n-6.346188 6.643510 9.407967\n6.346188 -6.643510 9.407967\n6.346188 6.643510 -9.407967\nBa Zn Au\n2 1 1\ndirect\n0.000000 0.255638 0.255638 Ba\n0.000000 0.744362 0.744362 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"density": 0.5620578178165135,
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"volume": 1586.59581092239,
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"formula_full": "Ba2 Zn1 Au1",
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"spacegroup": 71
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{
"id": "mp-1097365",
"created_at": "2022-09-04T14:41:20.218240Z",
"structure_string": "Ba2 Zn1 Ag1\n1.0\n-6.564502 6.818154 9.432126\n6.564502 -6.818154 9.432126\n6.564502 6.818154 -9.432126\nBa Zn Ag\n2 1 1\ndirect\n0.742007 0.000000 0.742007 Ba\n0.257993 0.000000 0.257993 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ag\n",
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"volume": 1688.6442918827793,
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"spacegroup": 71
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{
"id": "mp-303",
"created_at": "2022-09-04T14:44:41.967042Z",
"structure_string": "Ba2 Zn10\n1.0\n4.244679 -5.462666 0.000000\n4.244679 5.462666 0.000000\n0.000000 0.000000 5.337435\nBa Zn\n2 10\ndirect\n0.668378 0.668378 0.250000 Ba\n0.331622 0.331622 0.750000 Ba\n0.794965 0.205035 0.500000 Zn\n0.205035 0.794965 0.000000 Zn\n0.921620 0.921620 0.750000 Zn\n0.078380 0.078380 0.250000 Zn\n0.535844 0.919466 0.750000 Zn\n0.464156 0.080534 0.250000 Zn\n0.919466 0.535844 0.750000 Zn\n0.080534 0.464156 0.250000 Zn\n0.794965 0.205035 0.000000 Zn\n0.205035 0.794965 0.500000 Zn\n",
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"elements": [
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"density": 6.230645230423001,
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"volume": 247.52102516445936,
"volume_molar": 12.42172045499897,
"formula_full": "Ba2 Zn10",
"formula_reduced": "BaZn5",
"formula_anonymous": "AB5",
"energy": -19.08867092,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:45.931000Z",
"spacegroup": 63
}
]
}