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{
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{
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{
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"structure_string": "Ba4 P4 Se12\n1.0\n8.125172 0.000000 0.000000\n0.000000 7.169792 0.000000\n0.000000 6.958117 10.430380\nBa P Se\n4 4 12\ndirect\n0.902582 0.707794 0.751795 Ba\n0.402582 0.292206 0.748205 Ba\n0.097418 0.292206 0.248205 Ba\n0.597418 0.707794 0.251795 Ba\n0.892019 0.391778 0.560456 P\n0.392019 0.608222 0.939544 P\n0.107981 0.608222 0.439544 P\n0.607981 0.391778 0.060456 P\n0.513775 0.170634 0.257292 Se\n0.013775 0.829366 0.242708 Se\n0.486225 0.829366 0.742708 Se\n0.986225 0.170634 0.757292 Se\n0.700002 0.218245 0.971332 Se\n0.200002 0.781755 0.528668 Se\n0.299998 0.781755 0.028668 Se\n0.799998 0.218245 0.471332 Se\n0.793910 0.633558 0.041330 Se\n0.293910 0.366442 0.458670 Se\n0.206090 0.366442 0.958670 Se\n0.706090 0.633558 0.541330 Se\n",
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{
"id": "mp-571415",
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"structure_string": "Ba12 P8 Se32\n1.0\n6.992504 0.000000 0.000000\n0.000000 12.432570 0.000000\n0.000000 0.010132 18.338549\nBa P Se\n12 8 32\ndirect\n0.507279 0.849882 0.077480 Ba\n0.007279 0.650118 0.922520 Ba\n0.984433 0.326849 0.576543 Ba\n0.992721 0.349882 0.077480 Ba\n0.435055 0.472777 0.746560 Ba\n0.492721 0.150118 0.922520 Ba\n0.564945 0.527223 0.253440 Ba\n0.515567 0.826849 0.576543 Ba\n0.015567 0.673151 0.423457 Ba\n0.484433 0.173151 0.423457 Ba\n0.064945 0.972777 0.746560 Ba\n0.935055 0.027223 0.253440 Ba\n0.020339 0.667585 0.638901 P\n0.543910 0.833966 0.860658 P\n0.456090 0.166034 0.139342 P\n0.979661 0.332415 0.361099 P\n0.520339 0.832415 0.361099 P\n0.956090 0.333966 0.860658 P\n0.043910 0.666034 0.139342 P\n0.479661 0.167585 0.638901 P\n0.230018 0.394836 0.909120 Se\n0.730018 0.105164 0.090880 Se\n0.642723 0.799602 0.251407 Se\n0.490936 0.325449 0.580675 Se\n0.781572 0.898201 0.929138 Se\n0.264351 0.408430 0.377931 Se\n0.009064 0.825449 0.580675 Se\n0.733554 0.934308 0.419552 Se\n0.218428 0.101799 0.070862 Se\n0.357277 0.200398 0.748593 Se\n0.769982 0.605164 0.090880 Se\n0.417336 0.090564 0.248755 Se\n0.142723 0.700398 0.748593 Se\n0.955365 0.155941 0.876376 Se\n0.235649 0.908430 0.377931 Se\n0.917336 0.409436 0.751245 Se\n0.766446 0.434308 0.419552 Se\n0.582664 0.909436 0.751245 Se\n0.857277 0.299602 0.251407 Se\n0.281572 0.601799 0.070862 Se\n0.269982 0.894836 0.909120 Se\n0.544635 0.655941 0.876376 Se\n0.266446 0.065692 0.580448 Se\n0.082664 0.590564 0.248755 Se\n0.455365 0.344059 0.123624 Se\n0.735649 0.591570 0.622069 Se\n0.990936 0.174551 0.419325 Se\n0.044635 0.844059 0.123624 Se\n0.233554 0.565692 0.580448 Se\n0.718428 0.398201 0.929138 Se\n0.509064 0.674551 0.419325 Se\n0.764351 0.091570 0.622069 Se\n",
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"formula_full": "Ba12 P8 Se32",
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{
"id": "mp-11006",
"created_at": "2022-09-04T14:41:32.008308Z",
"structure_string": "Ba4 P4 S12\n1.0\n7.921953 0.000000 0.000000\n0.000000 6.856680 0.000000\n0.000000 6.603762 10.035967\nBa P S\n4 4 12\ndirect\n0.897687 0.703581 0.753563 Ba\n0.397687 0.296419 0.746437 Ba\n0.102313 0.296419 0.246437 Ba\n0.602313 0.703581 0.253563 Ba\n0.891507 0.385208 0.562527 P\n0.391507 0.614792 0.937473 P\n0.108493 0.614792 0.437473 P\n0.608493 0.385208 0.062527 P\n0.517786 0.177398 0.250599 S\n0.017786 0.822602 0.249401 S\n0.482214 0.822602 0.749401 S\n0.982214 0.177398 0.750599 S\n0.688618 0.216740 0.975890 S\n0.188618 0.783260 0.524110 S\n0.311382 0.783260 0.024110 S\n0.811382 0.216740 0.475890 S\n0.788609 0.612879 0.046011 S\n0.288609 0.387121 0.453989 S\n0.211391 0.387121 0.953989 S\n0.711391 0.612879 0.546011 S\n",
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{
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{
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{
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{
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{
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"id": "mp-28373",
"created_at": "2022-09-04T14:47:08.184495Z",
"structure_string": "Ba4 P12 Pt8\n1.0\n5.839074 0.000000 0.000000\n0.000000 8.409548 0.000000\n0.000000 3.405110 11.301221\nBa P Pt\n4 12 8\ndirect\n0.085558 0.759842 0.351801 Ba\n0.914442 0.240158 0.648199 Ba\n0.585558 0.240158 0.148199 Ba\n0.414442 0.759842 0.851801 Ba\n0.384355 0.275839 0.417051 P\n0.884355 0.724161 0.082949 P\n0.615645 0.724161 0.582949 P\n0.115645 0.275839 0.917051 P\n0.879481 0.068792 0.430088 P\n0.379481 0.931208 0.069912 P\n0.120519 0.931208 0.569912 P\n0.847812 0.455408 0.825465 P\n0.652188 0.455408 0.325465 P\n0.152188 0.544592 0.174535 P\n0.347812 0.544592 0.674535 P\n0.620519 0.068792 0.930088 P\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.483831 0.338267 0.838835 Pt\n0.983831 0.661733 0.661165 Pt\n0.516169 0.661733 0.161165 Pt\n0.016169 0.338267 0.338835 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"P",
"Pt"
],
"chemical_system": "Ba-P-Pt",
"density": 7.425920193910281,
"density_atomic": 0.04324831991503376,
"volume": 554.9348517387665,
"volume_molar": 13.92456579083576,
"formula_full": "Ba4 P12 Pt8",
"formula_reduced": "BaP3Pt2",
"formula_anonymous": "AB2C3",
"energy": -142.79056686,
"energy_per_atom": -5.949606952500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.79056686,
"band_gap": 0.1291999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.397000Z",
"spacegroup": 14
},
{
"id": "mp-8236",
"created_at": "2022-09-04T14:39:07.416789Z",
"structure_string": "Ba1 P2 Pd2\n1.0\n4.311163 0.000000 0.000000\n0.000000 4.311163 0.000000\n0.000000 0.000000 5.728365\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.709606 P\n0.500000 0.500000 0.290394 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Pd"
],
"chemical_system": "Ba-P-Pd",
"density": 6.427579378220237,
"density_atomic": 0.04696241641691344,
"volume": 106.46811602733581,
"volume_molar": 12.823319623372567,
"formula_full": "Ba1 P2 Pd2",
"formula_reduced": "Ba(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -27.09451176,
"energy_per_atom": -5.418902352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.09451176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.794000Z",
"spacegroup": 123
}
]
}