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{
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{
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{
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{
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"structure_string": "Na8 As2 P2 H60 O44\n1.0\n11.039022 0.000000 0.000000\n0.000000 9.381338 0.000000\n0.000000 8.315489 10.506128\nNa As P H O\n8 2 2 60 44\ndirect\n0.853578 0.833038 0.523003 Na\n0.146422 0.833038 0.023003 Na\n0.646145 0.167033 0.477041 Na\n0.353855 0.167033 0.977041 Na\n0.145735 0.843862 0.522982 Na\n0.854265 0.843862 0.022982 Na\n0.355318 0.155367 0.477201 Na\n0.644682 0.155367 0.977201 Na\n0.013318 0.289253 0.105842 As\n0.986682 0.289253 0.605842 As\n0.486063 0.709858 0.894604 P\n0.513937 0.709858 0.394604 P\n0.997741 0.676683 0.916563 H\n0.002259 0.676683 0.416563 H\n0.501123 0.323645 0.082284 H\n0.498877 0.323645 0.582284 H\n0.994252 0.107994 0.498792 H\n0.005748 0.107994 0.998792 H\n0.506280 0.883184 0.504564 H\n0.493720 0.883184 0.004564 H\n0.358037 0.996507 0.353364 H\n0.641963 0.996507 0.853364 H\n0.142252 0.995327 0.649119 H\n0.857748 0.995327 0.149119 H\n0.657216 0.560649 0.604309 H\n0.342784 0.560649 0.104309 H\n0.841810 0.446499 0.390924 H\n0.158190 0.446499 0.890924 H\n0.194756 0.408187 0.129777 H\n0.805244 0.408187 0.629777 H\n0.317310 0.593213 0.873297 H\n0.682690 0.593213 0.373297 H\n0.740394 0.511274 0.721040 H\n0.259606 0.511274 0.221040 H\n0.756691 0.490262 0.278154 H\n0.243309 0.490262 0.778154 H\n0.840440 0.968262 0.668384 H\n0.159560 0.968262 0.168384 H\n0.660208 0.026448 0.332396 H\n0.339792 0.026448 0.832396 H\n0.974170 0.177285 0.355326 H\n0.025830 0.177285 0.855326 H\n0.522142 0.824912 0.645414 H\n0.477858 0.824912 0.145414 H\n0.000389 0.891557 0.816227 H\n0.999611 0.891557 0.316227 H\n0.499834 0.107220 0.184620 H\n0.500166 0.107220 0.684620 H\n0.983501 0.522279 0.187765 H\n0.016499 0.522279 0.687765 H\n0.513583 0.479493 0.811997 H\n0.486417 0.479493 0.311997 H\n0.244165 0.128574 0.283176 H\n0.755835 0.128574 0.783176 H\n0.259697 0.871209 0.717993 H\n0.740303 0.871209 0.217993 H\n0.719198 0.848424 0.719378 H\n0.280802 0.848424 0.219378 H\n0.778583 0.152905 0.282133 H\n0.221417 0.152905 0.782133 H\n0.332988 0.561679 0.585740 H\n0.667012 0.561679 0.085740 H\n0.168833 0.446820 0.407118 H\n0.831167 0.446820 0.907118 H\n0.197222 0.480314 0.626217 H\n0.802778 0.480314 0.126217 H\n0.306460 0.521278 0.376117 H\n0.693540 0.521278 0.876117 H\n0.007289 0.576544 0.274850 H\n0.992711 0.576544 0.774850 H\n0.492621 0.427151 0.723000 H\n0.507379 0.427151 0.223000 H\n0.923715 0.323843 0.193633 O\n0.076285 0.323843 0.693633 O\n0.566516 0.676352 0.816529 O\n0.433484 0.676352 0.316529 O\n0.254411 0.569097 0.617780 O\n0.745589 0.569097 0.117780 O\n0.249870 0.434956 0.380958 O\n0.750130 0.434956 0.880958 O\n0.741473 0.555586 0.631133 O\n0.258527 0.555586 0.131133 O\n0.757158 0.445303 0.368058 O\n0.242842 0.445303 0.868058 O\n0.998536 0.788513 0.908843 O\n0.001464 0.788513 0.408843 O\n0.502297 0.210229 0.092268 O\n0.497703 0.210229 0.592268 O\n0.000541 0.076161 0.148294 O\n0.999459 0.076161 0.648294 O\n0.500182 0.902258 0.855861 O\n0.499818 0.902258 0.355861 O\n0.000447 0.628087 0.184753 O\n0.999553 0.628087 0.684753 O\n0.500868 0.374640 0.813125 O\n0.499132 0.374640 0.313125 O\n0.286139 0.046810 0.365962 O\n0.713861 0.046810 0.865962 O\n0.217312 0.951309 0.635538 O\n0.782688 0.951309 0.135538 O\n0.993721 0.456351 0.945467 O\n0.006279 0.456351 0.445467 O\n0.500595 0.558918 0.040092 O\n0.499405 0.558918 0.540092 O\n0.995481 0.071738 0.443793 O\n0.004519 0.071738 0.943793 O\n0.506389 0.927230 0.554798 O\n0.493611 0.927230 0.054798 O\n0.167242 0.293307 0.142261 O\n0.832758 0.293307 0.642261 O\n0.346275 0.707105 0.859028 O\n0.653725 0.707105 0.359028 O\n0.771390 0.928427 0.644667 O\n0.228610 0.928427 0.144667 O\n0.726494 0.069594 0.356447 O\n0.273506 0.069594 0.856447 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"Na",
"As",
"P",
"H",
"O"
],
"chemical_system": "As-H-Na-O-P",
"density": 1.7706327606276002,
"density_atomic": 0.10661539475358997,
"volume": 1088.0229845614676,
"volume_molar": 5.648472037193504,
"formula_full": "Na8 As2 P2 H60 O44",
"formula_reduced": "Na4AsP(H15O11)2",
"formula_anonymous": "ABC4D22E30",
"energy": -625.63618217,
"energy_per_atom": -5.393415363534483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.40818217,
"band_gap": 4.030200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.789000Z",
"spacegroup": 7
},
{
"id": "mp-1097187",
"created_at": "2022-09-04T14:40:39.606950Z",
"structure_string": "Li2 Mg1 Zn1\n1.0\n-5.650745 5.804599 7.990925\n5.650745 -5.804599 7.990925\n5.650745 5.804599 -7.990925\nLi Mg Zn\n2 1 1\ndirect\n0.261001 0.000000 0.261001 Li\n0.738999 0.000000 0.738999 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 0.1640805512542381,
"density_atomic": 0.0038152676781840543,
"volume": 1048.4192296315819,
"volume_molar": 157.8432044083037,
"formula_full": "Li2 Mg1 Zn1",
"formula_reduced": "Li2MgZn",
"formula_anonymous": "ABC2",
"energy": -2.7524977,
"energy_per_atom": -0.688124425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.7524977,
"band_gap": 0.6655,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.951000Z",
"spacegroup": 71
}
]
}