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{
"id": "mp-1110565",
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{
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{
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"formula_full": "Er14 C4 I24 N2",
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},
{
"id": "mp-1112898",
"created_at": "2022-09-04T14:41:23.265179Z",
"structure_string": "Cs2 Y1 Hg1 Cl6\n1.0\n0.000000 5.615981 5.615981\n5.615981 0.000000 5.615981\n5.615981 5.615981 0.000000\nCs Y Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.764494 0.235506 0.235506 Cl\n0.235506 0.235506 0.764494 Cl\n0.235506 0.764494 0.764494 Cl\n0.235506 0.764494 0.235506 Cl\n0.764494 0.235506 0.764494 Cl\n0.764494 0.764494 0.235506 Cl\n",
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"formula_full": "Cs2 Y1 Hg1 Cl6",
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{
"id": "mp-623108",
"created_at": "2022-09-04T14:47:13.696878Z",
"structure_string": "Eu8 Ir2\n1.0\n-4.580697 4.580697 4.221317\n4.580697 -4.580697 4.221317\n4.580697 4.580697 -4.221317\nEu Ir\n8 2\ndirect\n0.820121 0.014654 0.194533 Eu\n0.429879 0.124411 0.694533 Eu\n0.875589 0.570121 0.305467 Eu\n0.820121 0.625589 0.805467 Eu\n0.374411 0.179879 0.194533 Eu\n0.429879 0.735346 0.305467 Eu\n0.264654 0.570121 0.694533 Eu\n0.985346 0.179879 0.805467 Eu\n0.500000 0.500000 0.000000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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"elements": [
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],
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"formula_full": "Eu8 Ir2",
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},
{
"id": "mp-1195947",
"created_at": "2022-09-04T14:46:20.717757Z",
"structure_string": "K23 Sn9 Au12\n1.0\n-10.553240 10.553240 3.499485\n10.553240 -10.553240 3.499485\n10.553240 10.553240 -3.499485\nK Sn Au\n23 9 12\ndirect\n0.295370 0.081532 0.869612 K\n0.211920 0.425758 0.130388 K\n0.704630 0.574242 0.786161 K\n0.788080 0.918468 0.213839 K\n0.918468 0.788080 0.213839 K\n0.574242 0.704630 0.786161 K\n0.081532 0.295370 0.869612 K\n0.425758 0.211920 0.130388 K\n0.863636 0.621148 0.560773 K\n0.060375 0.302863 0.439227 K\n0.136364 0.697137 0.757512 K\n0.939625 0.378852 0.242488 K\n0.378852 0.939625 0.242488 K\n0.697137 0.136364 0.757512 K\n0.621148 0.863636 0.560773 K\n0.302863 0.060375 0.439227 K\n0.000000 0.000000 0.000000 K\n0.425086 0.425086 0.564687 K\n0.860400 0.860400 0.435313 K\n0.574914 0.139600 0.000000 K\n0.139600 0.574914 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 Sn\n0.980950 0.980950 0.670987 Sn\n0.309964 0.309964 0.329013 Sn\n0.019050 0.690036 0.000000 Sn\n0.690036 0.019050 0.000000 Sn\n0.500000 0.169619 0.669619 Sn\n0.500000 0.830381 0.330381 Sn\n0.830381 0.500000 0.330381 Sn\n0.169619 0.500000 0.669619 Sn\n0.236490 0.236490 0.834785 Au\n0.401705 0.401705 0.165215 Au\n0.763510 0.598295 0.000000 Au\n0.598295 0.763510 0.000000 Au\n0.258607 0.098597 0.657165 Au\n0.441433 0.601442 0.342835 Au\n0.741393 0.398558 0.839990 Au\n0.558567 0.901403 0.160010 Au\n0.901403 0.558567 0.160010 Au\n0.398558 0.741393 0.839990 Au\n0.098597 0.258607 0.657165 Au\n0.601442 0.441433 0.342835 Au\n",
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{
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"structure_string": "Zr4 I8\n1.0\n3.775334 0.000000 0.000000\n0.000000 6.926649 0.000000\n0.000000 1.468520 16.258790\nZr I\n4 8\ndirect\n0.250000 0.313444 0.996827 Zr\n0.250000 0.812169 0.503253 Zr\n0.750000 0.686556 0.003173 Zr\n0.750000 0.187831 0.496747 Zr\n0.250000 0.398171 0.600714 I\n0.750000 0.601829 0.399286 I\n0.750000 0.447549 0.864391 I\n0.750000 0.058678 0.100614 I\n0.250000 0.552451 0.135609 I\n0.750000 0.890355 0.635670 I\n0.250000 0.941322 0.899386 I\n0.250000 0.109645 0.364330 I\n",
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{
"id": "mp-1228211",
"created_at": "2022-09-04T14:40:11.865153Z",
"structure_string": "Ba10 Ga12\n1.0\n-3.922523 -6.794028 0.000000\n-3.922546 6.794041 0.000000\n0.000000 0.000000 -14.625420\nBa Ga\n10 12\ndirect\n0.681261 0.663153 0.250000 Ba\n0.981896 0.318740 0.250000 Ba\n0.336852 0.018109 0.250000 Ba\n0.978640 0.668163 0.750000 Ba\n0.331827 0.310473 0.750000 Ba\n0.689524 0.021356 0.750000 Ba\n0.000012 0.999993 0.997941 Ba\n0.000012 0.999993 0.502059 Ba\n0.666662 0.333336 0.998413 Ba\n0.666662 0.333336 0.501587 Ba\n0.533753 0.869422 0.077407 Ga\n0.335682 0.466241 0.077410 Ga\n0.130571 0.664315 0.077408 Ga\n0.533753 0.869422 0.422593 Ga\n0.335682 0.466241 0.422590 Ga\n0.130571 0.664315 0.422592 Ga\n0.328678 0.865331 0.578138 Ga\n0.134673 0.463336 0.578135 Ga\n0.536669 0.671329 0.578139 Ga\n0.328678 0.865331 0.921862 Ga\n0.134673 0.463336 0.921865 Ga\n0.536669 0.671329 0.921861 Ga\n",
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{
"id": "mp-1361615",
"created_at": "2022-09-04T14:40:05.741452Z",
"structure_string": "Ba10 Ga12\n1.0\n3.922537 -6.794033 0.000000\n3.922537 6.794033 0.000000\n0.000000 0.000000 14.625420\nBa Ga\n10 12\ndirect\n0.349940 0.991737 0.250000 Ba\n0.641796 0.650060 0.250000 Ba\n0.008263 0.358204 0.250000 Ba\n0.650060 0.008263 0.750000 Ba\n0.991737 0.641796 0.750000 Ba\n0.358204 0.349940 0.750000 Ba\n0.666667 0.333333 0.997941 Ba\n0.666667 0.333333 0.502059 Ba\n0.333333 0.666667 0.002059 Ba\n0.333333 0.666667 0.497941 Ba\n0.202432 0.198006 0.077407 Ga\n0.995574 0.797568 0.077407 Ga\n0.801994 0.004426 0.077407 Ga\n0.202432 0.198006 0.422593 Ga\n0.995574 0.797568 0.422593 Ga\n0.801994 0.004426 0.422593 Ga\n0.004426 0.202432 0.577407 Ga\n0.803352 0.791920 0.578135 Ga\n0.198006 0.995574 0.577407 Ga\n0.004426 0.202432 0.922593 Ga\n0.803352 0.791920 0.921865 Ga\n0.198006 0.995574 0.922593 Ga\n",
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{
"id": "mp-1213713",
"created_at": "2022-09-04T14:44:43.139011Z",
"structure_string": "Cs8 Pr4 Cl20\n1.0\n8.697280 0.000000 0.000000\n0.000000 9.203231 0.000000\n0.000000 0.000000 14.165700\nCs Pr Cl\n8 4 20\ndirect\n0.947352 0.006218 0.828071 Cs\n0.052648 0.993782 0.171929 Cs\n0.447352 0.993782 0.671929 Cs\n0.052648 0.506218 0.171929 Cs\n0.552648 0.006218 0.328071 Cs\n0.947352 0.493782 0.828071 Cs\n0.552648 0.493782 0.328071 Cs\n0.447352 0.506218 0.671929 Cs\n0.932730 0.750000 0.502791 Pr\n0.067270 0.250000 0.497209 Pr\n0.432730 0.250000 0.997209 Pr\n0.567270 0.750000 0.002791 Pr\n0.111102 0.750000 0.666304 Cl\n0.888898 0.250000 0.333696 Cl\n0.611102 0.250000 0.833696 Cl\n0.388898 0.750000 0.166304 Cl\n0.846540 0.039793 0.569024 Cl\n0.153460 0.960207 0.430976 Cl\n0.346540 0.960207 0.930976 Cl\n0.153460 0.539793 0.430976 Cl\n0.653460 0.039793 0.069024 Cl\n0.846540 0.460207 0.569024 Cl\n0.653460 0.460207 0.069024 Cl\n0.346540 0.539793 0.930976 Cl\n0.608773 0.750000 0.511974 Cl\n0.391227 0.250000 0.488026 Cl\n0.108773 0.250000 0.988026 Cl\n0.891227 0.750000 0.011974 Cl\n0.650760 0.750000 0.811535 Cl\n0.349240 0.250000 0.188465 Cl\n0.150760 0.250000 0.688465 Cl\n0.849240 0.750000 0.311535 Cl\n",
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"energy_uncorrected": -133.10245057,
"band_gap": 4.7712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.917000Z",
"spacegroup": 62
},
{
"id": "mp-23495",
"created_at": "2022-09-04T14:48:19.850307Z",
"structure_string": "K4 Zn2 Br8\n1.0\n7.633479 0.000000 0.000000\n0.000000 7.363811 0.000000\n0.000000 3.016455 8.825091\nK Zn Br\n4 2 8\ndirect\n0.750000 0.221427 0.574085 K\n0.250000 0.778573 0.425915 K\n0.750000 0.294340 0.044647 K\n0.250000 0.705660 0.955353 K\n0.750000 0.718053 0.206131 Zn\n0.250000 0.281947 0.793869 Zn\n0.750000 0.893122 0.935207 Br\n0.250000 0.106878 0.064793 Br\n0.750000 0.925222 0.362792 Br\n0.250000 0.074778 0.637208 Br\n0.000790 0.499759 0.266399 Br\n0.500790 0.500241 0.733601 Br\n0.999210 0.500241 0.733601 Br\n0.499210 0.499759 0.266399 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.101155579840867,
"density_atomic": 0.02822173404444116,
"volume": 496.07157299243215,
"volume_molar": 21.338663139964574,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -44.25356315,
"energy_per_atom": -3.160968796428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98156315,
"band_gap": 3.6576,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0047291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:33.501000Z",
"spacegroup": 11
},
{
"id": "mp-669913",
"created_at": "2022-09-04T14:44:17.598372Z",
"structure_string": "Sr4 Pb6\n1.0\n8.418496 0.000000 0.000000\n0.000000 8.418496 0.000000\n0.000000 0.000000 4.999754\nSr Pb\n4 6\ndirect\n0.673076 0.173076 0.000000 Sr\n0.173076 0.326924 0.000000 Sr\n0.826924 0.673076 0.000000 Sr\n0.326924 0.826924 0.000000 Sr\n0.128900 0.628900 0.500000 Pb\n0.871100 0.371100 0.500000 Pb\n0.628900 0.871100 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.371100 0.128900 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sr",
"Pb"
],
"chemical_system": "Pb-Sr",
"density": 7.4684858696581955,
"density_atomic": 0.028221646244349873,
"volume": 354.33794022565405,
"volume_molar": 21.33872952647355,
"formula_full": "Sr4 Pb6",
"formula_reduced": "Sr2Pb3",
"formula_anonymous": "A2B3",
"energy": -33.48543241,
"energy_per_atom": -3.3485432410000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.48543241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.670000Z",
"spacegroup": 127
}
]
}