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{
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{
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{
"id": "mp-1191385",
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"structure_string": "Ba2 P4 O16\n1.0\n7.284301 0.000000 0.000000\n-2.251575 7.059689 0.000000\n-1.061066 -2.441651 7.600016\nBa P O\n2 4 16\ndirect\n0.741469 0.709774 0.895879 Ba\n0.258531 0.290226 0.104121 Ba\n0.287832 0.201659 0.575285 P\n0.712168 0.798341 0.424715 P\n0.234043 0.721953 0.895690 P\n0.765957 0.278047 0.104310 P\n0.386490 0.790746 0.785332 O\n0.613510 0.209254 0.214668 O\n0.835276 0.111646 0.011444 O\n0.164724 0.888354 0.988556 O\n0.643230 0.348684 0.979333 O\n0.356770 0.651316 0.020667 O\n0.828401 0.840127 0.611503 O\n0.171599 0.159873 0.388497 O\n0.044141 0.546739 0.785814 O\n0.955859 0.453261 0.214186 O\n0.165606 0.210478 0.718113 O\n0.834394 0.789522 0.281887 O\n0.354606 0.020748 0.574210 O\n0.645394 0.979252 0.425790 O\n0.467694 0.394146 0.626923 O\n0.532306 0.605854 0.373077 O\n",
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{
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"structure_string": "Ba2 P4 O10\n1.0\n0.000000 3.534078 11.214195\n3.424095 0.000000 11.214195\n3.424095 3.534078 0.000000\nBa P O\n2 4 10\ndirect\n0.413120 0.586880 0.413120 Ba\n0.663120 0.836880 0.663120 Ba\n0.069672 0.299518 0.198823 P\n0.198823 0.431988 0.069672 P\n0.950482 0.180328 0.818012 P\n0.818012 0.051177 0.950482 P\n0.011799 0.988201 0.011799 O\n0.261799 0.238201 0.261799 O\n0.641924 0.485184 0.875144 O\n0.875144 0.997748 0.641924 O\n0.764816 0.608076 0.252252 O\n0.252252 0.374856 0.764816 O\n0.154297 0.209618 0.899222 O\n0.899222 0.736863 0.154297 O\n0.040382 0.095703 0.513137 O\n0.513137 0.350778 0.040382 O\n",
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{
"id": "mp-642646",
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"structure_string": "Ba2 P4 H8 O8\n1.0\n3.171102 -8.029334 0.000000\n3.171102 8.029334 0.000000\n0.000000 0.000000 6.292184\nBa P H O\n2 4 8 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.640052 0.359948 0.000000 P\n0.140052 0.859948 0.500000 P\n0.859948 0.140052 0.500000 P\n0.359948 0.640052 0.000000 P\n0.817824 0.428112 0.873726 H\n0.071888 0.682176 0.373726 H\n0.928112 0.317824 0.373726 H\n0.182176 0.571888 0.873726 H\n0.682176 0.071888 0.626274 H\n0.428112 0.817824 0.126274 H\n0.571888 0.182176 0.126274 H\n0.317824 0.928112 0.626274 H\n0.737908 0.556065 0.145904 O\n0.943935 0.762092 0.645904 O\n0.056065 0.237908 0.645904 O\n0.262092 0.443935 0.145904 O\n0.762092 0.943935 0.354096 O\n0.556065 0.737908 0.854096 O\n0.443935 0.262092 0.854096 O\n0.237908 0.056065 0.354096 O\n",
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{
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"structure_string": "Ba2 P4 H8 O16\n1.0\n7.074493 0.000000 0.000000\n-1.863260 7.196735 0.000000\n-1.470511 -1.992738 7.898694\nBa P H O\n2 4 8 16\ndirect\n0.726587 0.757494 0.871666 Ba\n0.273413 0.242506 0.128334 Ba\n0.731223 0.241426 0.886477 P\n0.268777 0.758574 0.113523 P\n0.768179 0.683310 0.413215 P\n0.231821 0.316690 0.586785 P\n0.940416 0.377648 0.678372 H\n0.059584 0.622352 0.321628 H\n0.409204 0.127796 0.751246 H\n0.590796 0.872204 0.248754 H\n0.500000 0.500000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.743060 0.466422 0.113597 H\n0.256940 0.533578 0.886403 H\n0.644086 0.357132 0.029527 O\n0.355914 0.642868 0.970473 O\n0.878369 0.148457 0.965494 O\n0.121631 0.851543 0.034506 O\n0.812015 0.387207 0.789199 O\n0.187985 0.612793 0.210801 O\n0.533673 0.077477 0.785675 O\n0.466327 0.922523 0.214325 O\n0.747996 0.769115 0.259256 O\n0.252004 0.230885 0.740744 O\n0.585833 0.500828 0.385976 O\n0.414167 0.499172 0.614024 O\n0.955408 0.588714 0.398845 O\n0.044592 0.411286 0.601155 O\n0.185144 0.189585 0.411695 O\n0.814856 0.810415 0.588305 O\n",
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{
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{
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{
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"energy_uncorrected": -96.06020063,
"band_gap": 0.8917000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.624000Z",
"spacegroup": 2
},
{
"id": "mp-1204631",
"created_at": "2022-09-04T14:41:20.093599Z",
"structure_string": "Ba2 P12 H32 N8 O36\n1.0\n5.616395 -9.727881 0.000000\n5.616395 9.727881 0.000000\n0.000000 0.000000 9.132881\nBa P H N O\n2 12 32 8 36\ndirect\n0.333333 0.666667 0.244866 Ba\n0.666667 0.333333 0.744866 Ba\n0.992506 0.447849 0.016055 P\n0.455342 0.007494 0.016055 P\n0.552151 0.544658 0.016055 P\n0.447849 0.992506 0.516055 P\n0.007494 0.455342 0.516055 P\n0.544658 0.552151 0.516055 P\n0.017330 0.294446 0.262566 P\n0.277116 0.982670 0.262566 P\n0.705554 0.722884 0.262566 P\n0.294446 0.017330 0.762566 P\n0.982670 0.277116 0.762566 P\n0.722884 0.705554 0.762566 P\n0.333333 0.666667 0.877011 H\n0.666667 0.333333 0.377011 H\n0.239888 0.588656 0.726480 H\n0.348768 0.760112 0.726480 H\n0.411344 0.651232 0.726480 H\n0.588656 0.239888 0.226480 H\n0.760112 0.348768 0.226480 H\n0.651232 0.411344 0.226480 H\n0.844514 0.052671 0.068299 H\n0.208156 0.155486 0.068299 H\n0.947329 0.791844 0.068299 H\n0.052671 0.844514 0.568299 H\n0.155486 0.208156 0.568299 H\n0.791844 0.947329 0.568299 H\n0.744942 0.072747 0.941526 H\n0.327805 0.255058 0.941526 H\n0.927253 0.672195 0.941526 H\n0.072747 0.744942 0.441526 H\n0.255058 0.327805 0.441526 H\n0.672195 0.927253 0.441526 H\n0.683611 0.925555 0.036170 H\n0.241944 0.316389 0.036170 H\n0.074445 0.758056 0.036170 H\n0.925555 0.683611 0.536170 H\n0.316389 0.241944 0.536170 H\n0.758056 0.074445 0.536170 H\n0.801021 0.962642 0.902281 H\n0.161621 0.198979 0.902281 H\n0.037358 0.838379 0.902281 H\n0.962642 0.801021 0.402281 H\n0.198979 0.161621 0.402281 H\n0.838379 0.037358 0.402281 H\n0.333333 0.666667 0.763938 N\n0.666667 0.333333 0.263938 N\n0.770250 0.003713 0.986868 N\n0.233463 0.229750 0.986868 N\n0.996287 0.766537 0.986868 N\n0.003713 0.770250 0.486868 N\n0.229750 0.233463 0.486868 N\n0.766537 0.996287 0.486868 N\n0.870602 0.454194 0.959468 O\n0.583593 0.129398 0.959468 O\n0.545806 0.416407 0.959468 O\n0.454194 0.870602 0.459468 O\n0.129398 0.583593 0.459468 O\n0.416407 0.545806 0.459468 O\n0.128627 0.576918 0.028182 O\n0.448290 0.871373 0.028182 O\n0.423082 0.551710 0.028182 O\n0.576918 0.128627 0.528182 O\n0.871373 0.448290 0.528182 O\n0.551710 0.423082 0.528182 O\n0.943695 0.368855 0.174851 O\n0.425160 0.056305 0.174851 O\n0.631145 0.574840 0.174851 O\n0.368855 0.943695 0.674851 O\n0.056305 0.425160 0.674851 O\n0.574840 0.631145 0.674851 O\n0.935581 0.141852 0.237779 O\n0.206271 0.064419 0.237779 O\n0.858148 0.793729 0.237779 O\n0.141852 0.935581 0.737779 O\n0.064419 0.206271 0.737779 O\n0.793729 0.858148 0.737779 O\n0.169113 0.372457 0.234586 O\n0.203343 0.830887 0.234586 O\n0.627543 0.796657 0.234586 O\n0.372457 0.169113 0.734586 O\n0.830887 0.203343 0.734586 O\n0.796657 0.627543 0.734586 O\n0.984635 0.317530 0.429784 O\n0.332895 0.015365 0.429784 O\n0.682470 0.667105 0.429784 O\n0.317530 0.984635 0.929784 O\n0.015365 0.332895 0.929784 O\n0.667105 0.682470 0.929784 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Ba",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-O-P",
"density": 2.2739705813679048,
"density_atomic": 0.09018386036204225,
"volume": 997.9612719914168,
"volume_molar": 6.677625836623286,
"formula_full": "Ba2 P12 H32 N8 O36",
"formula_reduced": "BaP6H16(N2O9)2",
"formula_anonymous": "AB4C6D16E18",
"energy": -584.29304903,
"energy_per_atom": -6.492144989222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.67304903,
"band_gap": 5.1044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.387000Z",
"spacegroup": 159
}
]
}