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{
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{
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"structure_string": "Rb4 B24 H32 O28\n1.0\n4.276990 -7.852919 0.000000\n4.276990 7.852919 0.000000\n0.000000 0.000000 13.249668\nRb B H O\n4 24 32 28\ndirect\n0.177688 0.822312 0.500000 Rb\n0.677688 0.322312 0.000000 Rb\n0.822312 0.177688 0.500000 Rb\n0.322312 0.677688 0.000000 Rb\n0.691480 0.691480 0.531928 B\n0.308520 0.308520 0.468072 B\n0.808520 0.808520 0.031928 B\n0.191480 0.191480 0.968072 B\n0.317590 0.434167 0.575429 B\n0.565833 0.682410 0.424571 B\n0.065833 0.182410 0.075429 B\n0.817590 0.934167 0.924571 B\n0.682410 0.565833 0.424571 B\n0.434167 0.317590 0.575429 B\n0.934167 0.817590 0.924571 B\n0.182410 0.065833 0.075429 B\n0.333066 0.519414 0.451510 B\n0.480586 0.666934 0.548490 B\n0.980586 0.166934 0.951510 B\n0.833066 0.019414 0.048490 B\n0.666934 0.480586 0.548490 B\n0.519414 0.333066 0.451510 B\n0.019414 0.833066 0.048490 B\n0.166934 0.980586 0.951510 B\n0.958963 0.958963 0.122615 B\n0.041037 0.041037 0.877385 B\n0.541037 0.541037 0.622615 B\n0.458963 0.458963 0.377385 B\n0.844554 0.844554 0.638732 H\n0.155446 0.155446 0.361268 H\n0.655446 0.655446 0.138732 H\n0.344554 0.344554 0.861268 H\n0.134528 0.280916 0.683446 H\n0.719084 0.865472 0.316554 H\n0.219084 0.365472 0.183446 H\n0.634528 0.780916 0.816554 H\n0.865472 0.719084 0.316554 H\n0.280916 0.134528 0.683446 H\n0.780916 0.634528 0.816554 H\n0.365472 0.219084 0.183446 H\n0.200177 0.547416 0.338653 H\n0.452584 0.799823 0.661347 H\n0.952584 0.299823 0.838653 H\n0.700177 0.047416 0.161347 H\n0.799823 0.452584 0.661347 H\n0.547416 0.200177 0.338653 H\n0.047416 0.700177 0.161347 H\n0.299823 0.952584 0.838653 H\n0.011305 0.011305 0.270053 H\n0.988695 0.988695 0.729947 H\n0.488695 0.488695 0.770053 H\n0.511305 0.511305 0.229947 H\n0.354628 0.936463 0.214579 H\n0.063537 0.645372 0.785421 H\n0.563537 0.145372 0.714579 H\n0.854628 0.436463 0.285421 H\n0.645372 0.063537 0.785421 H\n0.936463 0.354628 0.214579 H\n0.436463 0.854628 0.285421 H\n0.145372 0.563537 0.714579 H\n0.852843 0.852843 0.565754 O\n0.147157 0.147157 0.434246 O\n0.647157 0.647157 0.065754 O\n0.352843 0.352843 0.934246 O\n0.165222 0.382247 0.639822 O\n0.617753 0.834778 0.360178 O\n0.117753 0.334778 0.139822 O\n0.665222 0.882247 0.860178 O\n0.834778 0.617753 0.360178 O\n0.382247 0.165222 0.639822 O\n0.882247 0.665222 0.860178 O\n0.334778 0.117753 0.139822 O\n0.185238 0.521807 0.410369 O\n0.478193 0.814762 0.589631 O\n0.978193 0.314762 0.910369 O\n0.685238 0.021807 0.089631 O\n0.814762 0.478193 0.589631 O\n0.521807 0.185238 0.410369 O\n0.021807 0.685238 0.089631 O\n0.314762 0.978193 0.910369 O\n0.916032 0.916032 0.230258 O\n0.083968 0.083968 0.769742 O\n0.583968 0.583968 0.730258 O\n0.416032 0.416032 0.269742 O\n0.327741 0.827741 0.250000 O\n0.172259 0.672259 0.750000 O\n0.672259 0.172259 0.750000 O\n0.827741 0.327741 0.250000 O\n",
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{
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"structure_string": "Li20 Zn2 P8 S32\n1.0\n7.911965 0.000000 0.000000\n0.000000 12.378968 0.000000\n0.000000 12.303447 13.015545\nLi Zn P S\n20 2 8 32\ndirect\n0.748116 0.650829 0.848415 Li\n0.753989 0.162977 0.837869 Li\n0.760000 0.157716 0.339625 Li\n0.747263 0.647108 0.349824 Li\n0.754294 0.591971 0.654282 Li\n0.739520 0.098128 0.655520 Li\n0.724480 0.584028 0.157669 Li\n0.275520 0.584028 0.657669 Li\n0.260480 0.098128 0.155520 Li\n0.245706 0.591971 0.154282 Li\n0.252737 0.647108 0.849824 Li\n0.240000 0.157716 0.839625 Li\n0.246011 0.162977 0.337869 Li\n0.251884 0.650829 0.348415 Li\n0.004346 0.324661 0.923147 Li\n0.985428 0.813515 0.928411 Li\n0.014572 0.813515 0.428411 Li\n0.995654 0.324661 0.423147 Li\n0.503918 0.914008 0.573029 Li\n0.496082 0.914008 0.073029 Li\n0.743335 0.098835 0.155367 Zn\n0.256665 0.098835 0.655367 Zn\n0.008164 0.904089 0.592688 P\n0.001712 0.403282 0.591594 P\n0.998288 0.403282 0.091594 P\n0.991836 0.904089 0.092688 P\n0.507782 0.343626 0.909926 P\n0.497699 0.846036 0.907229 P\n0.502301 0.846036 0.407229 P\n0.492218 0.343626 0.409926 P\n0.998528 0.506390 0.939889 S\n0.993751 0.003010 0.942577 S\n0.006249 0.003010 0.442577 S\n0.001472 0.506390 0.439889 S\n0.014814 0.561326 0.600532 S\n0.003667 0.070209 0.597892 S\n0.996333 0.070209 0.097892 S\n0.985186 0.561326 0.100532 S\n0.791748 0.782133 0.664049 S\n0.788395 0.285434 0.660233 S\n0.772170 0.285974 0.157675 S\n0.778658 0.777853 0.165204 S\n0.721489 0.359695 0.837323 S\n0.709505 0.862400 0.833423 S\n0.722206 0.866108 0.330838 S\n0.708780 0.351514 0.342021 S\n0.502835 0.496117 0.918847 S\n0.497423 0.020870 0.898266 S\n0.502577 0.020870 0.398266 S\n0.497165 0.496117 0.418847 S\n0.515091 0.643086 0.549887 S\n0.492211 0.127981 0.561079 S\n0.507789 0.127981 0.061079 S\n0.484909 0.643086 0.049886 S\n0.291220 0.351514 0.842021 S\n0.277794 0.866108 0.830838 S\n0.290495 0.862400 0.333423 S\n0.278511 0.359695 0.337323 S\n0.221342 0.777853 0.665204 S\n0.227830 0.285974 0.657675 S\n0.211605 0.285434 0.160233 S\n0.208252 0.782133 0.164049 S\n",
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"elements": [
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"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.01060544114465,
"density_atomic": 0.048636300575770765,
"volume": 1274.7680079698878,
"volume_molar": 12.381987710224946,
"formula_full": "Li20 Zn2 P8 S32",
"formula_reduced": "Li10Zn(PS4)4",
"formula_anonymous": "AB4C10D16",
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"formation_energy": null,
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"energy_uncorrected": -270.19191952,
"band_gap": 2.5988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.086000Z",
"spacegroup": 7
},
{
"id": "mp-757192",
"created_at": "2022-09-04T14:43:55.277693Z",
"structure_string": "Sn2 P4 O14\n1.0\n5.174597 0.000000 0.000000\n0.251828 6.850128 0.000000\n0.335693 3.030931 7.890551\nSn P O\n2 4 14\ndirect\n0.244998 0.210756 0.733763 Sn\n0.755002 0.789244 0.266237 Sn\n0.239171 0.110482 0.169115 P\n0.275915 0.455477 0.309104 P\n0.724085 0.544523 0.690896 P\n0.760829 0.889518 0.830885 P\n0.175252 0.301738 0.479243 O\n0.044333 0.941476 0.776107 O\n0.097712 0.645633 0.230050 O\n0.280622 0.337247 0.176559 O\n0.302999 0.138789 0.986276 O\n0.427173 0.955828 0.292241 O\n0.444196 0.482557 0.685551 O\n0.555804 0.517443 0.314449 O\n0.572827 0.044172 0.707759 O\n0.697001 0.861211 0.013724 O\n0.719378 0.662753 0.823441 O\n0.902288 0.354367 0.769950 O\n0.955667 0.058524 0.223893 O\n0.824748 0.698262 0.520757 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.474961554389661,
"density_atomic": 0.07150681679376639,
"volume": 279.69361379464317,
"volume_molar": 8.421771559722094,
"formula_full": "Sn2 P4 O14",
"formula_reduced": "SnP2O7",
"formula_anonymous": "AB2C7",
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"updated_at": "2021-11-28T01:36:20.219000Z",
"spacegroup": 2
},
{
"id": "mp-862797",
"created_at": "2022-09-04T14:43:12.076268Z",
"structure_string": "Rb1 Ac1 Te2\n1.0\n0.000000 4.163891 4.163891\n4.163891 0.000000 4.163891\n4.163891 4.163891 0.000000\nRb Ac Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n",
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"elements": [
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"Ac",
"Te"
],
"chemical_system": "Ac-Rb-Te",
"density": 6.528528514202525,
"density_atomic": 0.027703327672831145,
"volume": 144.38698654684828,
"volume_molar": 21.737968922433662,
"formula_full": "Rb1 Ac1 Te2",
"formula_reduced": "RbAcTe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:04.870000Z",
"spacegroup": 225
}
]
}