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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-17560",
"created_at": "2022-09-04T14:44:58.476767Z",
"structure_string": "Na8 U4 O16\n1.0\n5.842548 0.000000 0.000000\n0.000000 6.008407 0.000000\n0.000000 0.000000 11.904064\nNa U O\n8 4 16\ndirect\n0.000798 0.053189 0.336078 Na\n0.500798 0.446811 0.663922 Na\n0.999202 0.553189 0.163922 Na\n0.499202 0.946811 0.836078 Na\n0.500798 0.053189 0.163922 Na\n0.000798 0.446811 0.836078 Na\n0.499202 0.553189 0.336078 Na\n0.999202 0.946811 0.663922 Na\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.606656 0.964395 0.346500 O\n0.106656 0.535605 0.653500 O\n0.393344 0.464395 0.153500 O\n0.893344 0.035605 0.846500 O\n0.393344 0.035605 0.653500 O\n0.893344 0.464395 0.346500 O\n0.606656 0.535605 0.846500 O\n0.106656 0.964395 0.153500 O\n0.795708 0.208810 0.545018 O\n0.295708 0.291190 0.454982 O\n0.204292 0.708810 0.954982 O\n0.704292 0.791190 0.045018 O\n0.295708 0.208810 0.954982 O\n0.795708 0.291190 0.045018 O\n0.704292 0.708810 0.545018 O\n0.204292 0.791190 0.454982 O\n",
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{
"id": "mp-1187260",
"created_at": "2022-09-04T14:40:19.460760Z",
"structure_string": "Ta1 In1 O3\n1.0\n4.067159 0.000000 0.000000\n0.000000 4.067159 0.000000\n0.000000 0.000000 4.067159\nTa In O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1026427",
"created_at": "2022-09-04T14:41:20.672140Z",
"structure_string": "Hf1 Mg14 B1\n1.0\n6.262873 0.000000 -0.000000\n-3.131437 5.423807 -0.000000\n0.000000 -0.000000 9.971249\nHf Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.161179 0.830589 0.125000 Mg\n0.175869 0.837934 0.625000 Mg\n0.669411 0.338821 0.125000 Mg\n0.662066 0.324131 0.625000 Mg\n0.669411 0.830589 0.125000 Mg\n0.662066 0.837934 0.625000 Mg\n0.325078 0.174922 0.365437 Mg\n0.325078 0.174922 0.884563 Mg\n0.325078 0.650158 0.365437 Mg\n0.325078 0.650158 0.884563 Mg\n0.849842 0.174922 0.365437 Mg\n0.849842 0.174922 0.884563 Mg\n0.833333 0.666667 0.383507 Mg\n0.833333 0.666667 0.866493 Mg\n0.166667 0.333333 0.125000 B\n",
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{
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"structure_string": "Te8 H8 O24\n1.0\n11.523334 0.000000 0.000000\n0.000000 4.989845 0.000000\n0.000000 4.979050 8.361423\nTe H O\n8 8 24\ndirect\n0.635262 0.435551 0.543897 Te\n0.862410 0.027351 0.451107 Te\n0.364738 0.435551 0.043897 Te\n0.137590 0.027351 0.951107 Te\n0.348341 0.184738 0.666128 Te\n0.152682 0.017241 0.330026 Te\n0.651659 0.184738 0.166128 Te\n0.847318 0.017241 0.830026 Te\n0.553277 0.465341 0.781993 H\n0.936396 0.583121 0.314585 H\n0.446723 0.465341 0.281993 H\n0.063604 0.583121 0.814585 H\n0.384101 0.930705 0.515898 H\n0.124843 0.464984 0.508035 H\n0.615899 0.930705 0.015898 H\n0.875157 0.464984 0.008035 H\n0.684872 0.057099 0.733405 O\n0.813187 0.030269 0.259925 O\n0.315128 0.057099 0.233405 O\n0.186813 0.030269 0.759925 O\n0.770532 0.638780 0.585687 O\n0.729383 0.320937 0.408520 O\n0.229468 0.638780 0.085687 O\n0.270617 0.320937 0.908520 O\n0.532031 0.544250 0.668938 O\n0.963119 0.385380 0.326448 O\n0.467969 0.544250 0.168938 O\n0.036881 0.385380 0.826448 O\n0.916138 0.008988 0.648904 O\n0.582595 0.829231 0.353949 O\n0.083862 0.008988 0.148904 O\n0.417405 0.829231 0.853949 O\n0.308888 0.952743 0.558320 O\n0.194547 0.571765 0.444512 O\n0.691112 0.952743 0.058320 O\n0.805453 0.571765 0.944512 O\n0.499545 0.252871 0.512087 O\n0.994948 0.790063 0.458173 O\n0.500455 0.252871 0.012087 O\n0.005052 0.790063 0.958173 O\n",
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{
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"structure_string": "Mg6 Si1 Bi1 O8\n1.0\n9.072477 -0.000000 0.000000\n0.000000 4.530294 0.000000\n0.000000 0.000000 4.530294\nMg Si Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241193 0.000000 0.500000 Mg\n0.758807 -0.000000 0.500000 Mg\n0.241193 0.500000 0.000000 Mg\n0.758807 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.000000 Bi\n0.187064 -0.000000 -0.000000 O\n0.812936 0.000000 0.000000 O\n0.243781 0.500000 0.500000 O\n0.756219 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"density_atomic": 0.03319804827608485,
"volume": 963.9120870563979,
"volume_molar": 18.140044589121885,
"formula_full": "P8 Br16 N8",
"formula_reduced": "PBr2N",
"formula_anonymous": "ABC2",
"energy": -158.02144646,
"energy_per_atom": -4.938170201875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.58944646,
"band_gap": 2.9785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.515000Z",
"spacegroup": 86
},
{
"id": "mp-12263",
"created_at": "2022-09-04T14:47:00.633687Z",
"structure_string": "Li2 Au2 F8\n1.0\n3.207987 5.555473 0.000000\n-3.207987 5.555473 0.000000\n0.000000 1.976585 4.604592\nLi Au F\n2 2 8\ndirect\n0.331727 0.668273 0.250000 Li\n0.668273 0.331727 0.750000 Li\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.020240 0.727657 0.162274 F\n0.727657 0.020240 0.662274 F\n0.493368 0.285758 0.178783 F\n0.285758 0.493368 0.678783 F\n0.506632 0.714242 0.821217 F\n0.714242 0.506632 0.321217 F\n0.979760 0.272343 0.837726 F\n0.272343 0.979760 0.337726 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Au",
"F"
],
"chemical_system": "Au-F-Li",
"density": 5.663814670546498,
"density_atomic": 0.07311499503580403,
"volume": 164.12501969156483,
"volume_molar": 8.236533090169795,
"formula_full": "Li2 Au2 F8",
"formula_reduced": "LiAuF4",
"formula_anonymous": "ABC4",
"energy": -49.86349258,
"energy_per_atom": -4.155291048333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.16749258,
"band_gap": 2.0738,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.079000Z",
"spacegroup": 15
}
]
}