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{
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{
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{
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{
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{
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{
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"structure_string": "Li6 V6 P12 H12 O48\n1.0\n4.027778 6.981053 0.000000\n-4.027778 6.981053 0.000000\n0.000000 4.612680 17.954726\nLi V P H O\n6 6 12 12 48\ndirect\n0.744558 0.255442 0.750000 Li\n0.804493 0.302016 0.584182 Li\n0.302016 0.804493 0.084182 Li\n0.697984 0.195507 0.915818 Li\n0.195507 0.697984 0.415818 Li\n0.255442 0.744558 0.250000 Li\n0.000000 0.500000 0.000000 V\n0.913116 0.410609 0.260334 V\n0.589391 0.086884 0.239666 V\n0.500000 0.000000 0.500000 V\n0.410609 0.913116 0.760334 V\n0.086884 0.589391 0.739666 V\n0.078980 0.241099 0.860474 P\n0.184917 0.252747 0.638141 P\n0.252747 0.184917 0.138141 P\n0.241099 0.078980 0.360474 P\n0.684691 0.418041 0.138479 P\n0.581959 0.315309 0.361521 P\n0.418041 0.684691 0.638479 P\n0.315309 0.581959 0.861521 P\n0.758901 0.921020 0.639526 P\n0.747253 0.815083 0.861859 P\n0.815083 0.747253 0.361859 P\n0.921020 0.758901 0.139526 P\n0.432289 0.400911 0.640012 H\n0.905484 0.520602 0.638445 H\n0.400911 0.432289 0.140012 H\n0.067687 0.973981 0.859059 H\n0.026019 0.932313 0.640941 H\n0.479398 0.094516 0.861555 H\n0.520602 0.905484 0.138445 H\n0.932313 0.026019 0.140941 H\n0.973981 0.067687 0.359059 H\n0.599089 0.567711 0.859988 H\n0.094516 0.479398 0.361555 H\n0.567711 0.599089 0.359988 H\n0.303563 0.472099 0.803642 O\n0.546963 0.464847 0.869495 O\n0.535153 0.453037 0.630505 O\n0.975803 0.414294 0.802508 O\n0.953789 0.381516 0.629572 O\n0.618484 0.046211 0.870428 O\n0.055454 0.291848 0.936928 O\n0.113555 0.290771 0.333664 O\n0.241008 0.382975 0.666274 O\n0.967777 0.113231 0.867725 O\n0.886769 0.032223 0.632275 O\n0.205566 0.285481 0.061304 O\n0.285481 0.205566 0.561304 O\n0.197721 0.079175 0.695494 O\n0.920825 0.802279 0.804506 O\n0.382975 0.241008 0.166274 O\n0.290771 0.113555 0.833664 O\n0.472099 0.303563 0.303642 O\n0.291848 0.055454 0.436928 O\n0.789310 0.438933 0.061884 O\n0.561067 0.210690 0.438116 O\n0.414294 0.975803 0.302508 O\n0.259465 0.790333 0.832923 O\n0.209667 0.740535 0.667077 O\n0.790333 0.259465 0.332923 O\n0.740535 0.209667 0.167077 O\n0.585706 0.024197 0.697492 O\n0.438933 0.789310 0.561884 O\n0.210690 0.561067 0.938116 O\n0.708152 0.944546 0.563072 O\n0.527901 0.696437 0.696358 O\n0.709229 0.886445 0.166336 O\n0.617025 0.758992 0.833726 O\n0.802279 0.920825 0.304506 O\n0.079175 0.197721 0.195494 O\n0.714519 0.794434 0.438696 O\n0.794434 0.714519 0.938696 O\n0.113231 0.967777 0.367725 O\n0.032223 0.886769 0.132275 O\n0.758992 0.617025 0.333726 O\n0.886445 0.709229 0.666336 O\n0.944546 0.708152 0.063072 O\n0.046211 0.618484 0.370428 O\n0.381516 0.953789 0.129572 O\n0.024197 0.585706 0.197492 O\n0.453037 0.535153 0.130505 O\n0.464847 0.546963 0.369495 O\n0.696437 0.527901 0.196358 O\n",
"nsites": 84,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.4652955963999514,
"density_atomic": 0.08319247557568805,
"volume": 1009.7067002601367,
"volume_molar": 7.238804613430563,
"formula_full": "Li6 V6 P12 H12 O48",
"formula_reduced": "LiVP2(HO4)2",
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"energy_uncorrected": -564.30244537,
"band_gap": 2.1903,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.913000Z",
"spacegroup": 15
},
{
"id": "mp-2884",
"created_at": "2022-09-04T14:48:25.902335Z",
"structure_string": "Cs4 Mn6 S8\n1.0\n-3.063558 5.838859 7.111014\n3.063558 -5.838859 7.111014\n3.063558 5.838859 -7.111014\nCs Mn S\n4 6 8\ndirect\n0.120201 0.237171 0.357372 Cs\n0.379799 0.737171 0.116969 Cs\n0.620201 0.262829 0.883031 Cs\n0.879799 0.762829 0.642628 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.475129 0.250000 0.225129 Mn\n0.024871 0.250000 0.774871 Mn\n0.975129 0.750000 0.225129 Mn\n0.524871 0.750000 0.774871 Mn\n0.478936 0.627405 0.418743 S\n0.021064 0.439806 0.148469 S\n0.291338 0.872595 0.851531 S\n0.208662 0.060194 0.581257 S\n0.708662 0.127405 0.148469 S\n0.791338 0.939806 0.418743 S\n0.978936 0.560194 0.851531 S\n0.521064 0.372595 0.581257 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cs-Mn-S",
"density": 3.64800947162597,
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"volume": 508.79826266021814,
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"formula_full": "Cs4 Mn6 S8",
"formula_reduced": "Cs2Mn3S4",
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"updated_at": "2021-11-28T01:39:14.094000Z",
"spacegroup": 72
},
{
"id": "mp-1210661",
"created_at": "2022-09-04T14:48:25.903449Z",
"structure_string": "Lu4 Zn4 Sn4\n1.0\n2.253612 -3.903371 0.000000\n2.253612 3.903371 0.000000\n0.000000 0.000000 15.151970\nLu Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333333 0.666667 0.157312 Zn\n0.666667 0.333333 0.842688 Zn\n0.666667 0.333333 0.657312 Zn\n0.333333 0.666667 0.342688 Zn\n0.333333 0.666667 0.611166 Sn\n0.666667 0.333333 0.388834 Sn\n0.666667 0.333333 0.111166 Sn\n0.333333 0.666667 0.888834 Sn\n",
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],
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"formula_full": "Lu4 Zn4 Sn4",
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}
]
}