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"structure_string": "Na2 La2 Sc2 Nb2 O12\n1.0\n5.675018 -0.005735 0.017210\n-0.070645 5.674581 0.017210\n-0.014149 -0.014311 8.066239\nNa La Sc Nb O\n2 2 2 2 12\ndirect\n0.746940 0.253061 0.000000 Na\n0.253061 0.746939 0.000000 Na\n0.745760 0.254242 0.500000 La\n0.254241 0.745759 0.500000 La\n0.751789 0.751789 0.245465 Sc\n0.248212 0.248212 0.754535 Sc\n0.749118 0.749118 0.764808 Nb\n0.250883 0.250883 0.235192 Nb\n0.314801 0.314801 0.498744 O\n0.685200 0.685199 0.501257 O\n0.995111 0.995111 0.681090 O\n0.004890 0.004890 0.318911 O\n0.188206 0.188206 0.006409 O\n0.004035 0.492999 0.277688 O\n0.995966 0.507001 0.722312 O\n0.507001 0.995966 0.722312 O\n0.493700 0.493700 0.198132 O\n0.493000 0.004035 0.277688 O\n0.811795 0.811795 0.993591 O\n0.506301 0.506301 0.801868 O\n",
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{
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"structure_string": "Na1 La1 Mg1 Te1 O6\n1.0\n4.813287 -0.006006 2.806793\n1.593562 4.541842 2.806793\n0.002347 0.001661 5.596367\nNa La Mg Te O\n1 1 1 1 6\ndirect\n0.751422 0.751420 0.758790 Na\n0.250651 0.250650 0.239866 La\n0.999572 0.999569 0.999064 Mg\n0.501033 0.501032 0.498601 Te\n0.211803 0.698025 0.785895 O\n0.298498 0.788768 0.216299 O\n0.788770 0.298497 0.216298 O\n0.698027 0.211802 0.785895 O\n0.741007 0.741005 0.340957 O\n0.259226 0.259224 0.658331 O\n",
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"structure_string": "Na4 In2 P2 C2 O14\n1.0\n0.000000 5.220797 -0.031242\n6.768189 0.000000 0.000000\n0.000000 -0.014234 -9.122734\nNa In P C O\n4 2 2 2 14\ndirect\n0.229512 0.496528 0.214771 Na\n0.229512 0.003472 0.214771 Na\n0.770489 0.503472 0.785228 Na\n0.770489 0.996528 0.785228 Na\n0.779580 0.750000 0.365491 In\n0.220421 0.250000 0.634509 In\n0.715763 0.250000 0.419494 P\n0.284238 0.750000 0.580506 P\n0.716719 0.750000 0.076479 C\n0.283282 0.250000 0.923520 C\n0.472349 0.250000 0.824843 O\n0.187020 0.933863 0.663086 O\n0.187020 0.566138 0.663086 O\n0.815536 0.250000 0.580331 O\n0.585349 0.750000 0.573120 O\n0.414652 0.250000 0.426879 O\n0.946928 0.750000 0.132404 O\n0.812982 0.433863 0.336913 O\n0.812982 0.066137 0.336913 O\n0.527652 0.750000 0.175156 O\n0.053074 0.250000 0.867596 O\n0.328727 0.250000 0.058840 O\n0.184465 0.750000 0.419668 O\n0.671274 0.750000 0.941160 O\n",
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"structure_string": "Na1 In1 H8 N2 F6\n1.0\n4.320808 4.320806 -0.000000\n-0.000000 4.320806 4.320808\n4.320808 0.000000 4.320809\nNa In H N F\n1 1 8 2 6\ndirect\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.319049 0.319049 0.319049 H\n0.319049 0.319049 0.042854 H\n0.042853 0.319049 0.319049 H\n0.319049 0.042854 0.319049 H\n0.680952 0.957147 0.680951 H\n0.680952 0.680952 0.957146 H\n0.957147 0.680952 0.680951 H\n0.680952 0.680952 0.680951 H\n0.750001 0.750001 0.750000 N\n0.250000 0.250000 0.250000 N\n0.756188 0.756188 0.243813 F\n0.243814 0.756187 0.756187 F\n0.243813 0.243812 0.756187 F\n0.243814 0.756187 0.243813 F\n0.756187 0.243814 0.243813 F\n0.756187 0.243813 0.756187 F\n",
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"structure_string": "Na3 Ho1 Ti2 Nb2 O12\n1.0\n5.405417 -0.006459 0.004409\n0.066785 5.555255 0.006430\n0.000833 -0.006279 7.733652\nNa Ho Ti Nb O\n3 1 2 2 12\ndirect\n0.496218 0.533167 0.748638 Na\n-0.003551 0.010779 0.751684 Na\n0.511741 0.458151 0.250355 Na\n0.989958 0.933311 0.250412 Ho\n0.490212 0.984883 0.006489 Ti\n0.006724 0.478631 0.495966 Ti\n0.493952 0.994211 0.509795 Nb\n0.005710 0.478641 0.989966 Nb\n0.717635 0.727049 0.444405 O\n0.805403 0.202254 0.053113 O\n0.713661 0.729204 0.054985 O\n0.808593 0.207056 0.447179 O\n0.299060 0.309436 0.539714 O\n0.919034 0.492818 0.745797 O\n0.081195 0.529489 0.252222 O\n0.398882 0.035346 0.247050 O\n0.193808 0.807833 0.523689 O\n0.568122 0.977352 0.753984 O\n0.198532 0.808589 0.977436 O\n0.305119 0.301785 0.957119 O\n",
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"structure_string": "Na2 H6 C2 N8 O2\n1.0\n5.599075 0.000000 0.000000\n0.000000 5.845678 0.000000\n-0.000000 0.000000 6.280788\nNa H C N O\n2 6 2 8 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.183695 0.500000 0.250000 H\n0.816306 0.500000 0.750000 H\n0.423633 0.137315 0.250000 H\n0.576368 0.137315 0.750000 H\n0.576368 0.862686 0.750000 H\n0.423633 0.862686 0.250000 H\n0.010711 0.500000 0.750000 C\n0.989290 0.500000 0.250000 C\n0.626855 0.387698 0.250000 N\n0.373146 0.387698 0.750000 N\n0.373146 0.612303 0.750000 N\n0.626855 0.612303 0.250000 N\n0.854560 0.310610 0.250000 N\n0.145441 0.310610 0.750000 N\n0.145441 0.689391 0.750000 N\n0.854560 0.689391 0.250000 N\n0.318116 0.000000 0.250000 O\n0.681885 0.000000 0.750000 O\n",
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"structure_string": "Na8 Ga6 Si6 Cl2 O24\n1.0\n9.002544 0.000000 0.000000\n-0.000000 9.002544 -0.000000\n-0.000000 0.000000 9.002544\nNa Ga Si Cl O\n8 6 6 2 24\ndirect\n0.671511 0.328489 0.328489 Na\n0.328489 0.328489 0.671511 Na\n0.328489 0.671511 0.328489 Na\n0.171511 0.171511 0.171511 Na\n0.671511 0.671511 0.671511 Na\n0.828489 0.171511 0.828489 Na\n0.828489 0.828489 0.171511 Na\n0.171511 0.828489 0.828489 Na\n0.250000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.000000 0.500000 0.250000 Ga\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.750000 0.000000 0.500000 Ga\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.750000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.849543 0.576259 0.133021 O\n0.150456 0.423740 0.133021 O\n0.576259 0.866979 0.150456 O\n0.349543 0.633021 0.076259 O\n0.650456 0.366979 0.076259 O\n0.923740 0.349543 0.366979 O\n0.076259 0.349543 0.633021 O\n0.366979 0.076259 0.650456 O\n0.366979 0.923740 0.349543 O\n0.133021 0.150456 0.423740 O\n0.576259 0.133021 0.849543 O\n0.849543 0.423740 0.866979 O\n0.133021 0.849543 0.576259 O\n0.866979 0.150456 0.576259 O\n0.866979 0.849543 0.423740 O\n0.349543 0.366979 0.923740 O\n0.650456 0.633021 0.923740 O\n0.076259 0.650456 0.366979 O\n0.923740 0.650456 0.633021 O\n0.633021 0.076259 0.349543 O\n0.633021 0.923740 0.650456 O\n0.423740 0.866979 0.849543 O\n0.150456 0.576259 0.866979 O\n0.423740 0.133021 0.150456 O\n",
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"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n-0.000000 -4.267926 4.267926\n-4.267926 4.267926 -0.000000\n-0.000000 -4.267926 -4.267926\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.459242 0.639496 0.819748 H\n0.180253 0.360505 0.819748 H\n0.180253 0.360505 0.540758 H\n0.180253 0.639496 0.819748 H\n0.819748 0.639496 0.180253 H\n0.819748 0.360505 0.180253 H\n0.540758 0.360505 0.180253 H\n0.819748 0.639496 0.459242 H\n0.750001 0.500000 0.250000 N\n0.250000 0.500000 0.750001 N\n0.774569 0.549138 0.774569 F\n0.225431 0.000000 0.225431 F\n0.225431 0.450863 0.225431 F\n0.774569 0.000000 0.225431 F\n0.225431 0.000000 0.774569 F\n0.774570 0.000000 0.774570 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Ga-H-N-Na",
"density": 2.5928748826602104,
"density_atomic": 0.11576888945016361,
"volume": 155.48218597837263,
"volume_molar": 5.201864497968102,
"formula_full": "Na1 Ga1 H8 N2 F6",
"formula_reduced": "NaGaH8(NF3)2",
"formula_anonymous": "ABC2D6E8",
"energy_above_hull": 1.9285249733333345,
"spacegroup": 225
},
{
"id": "jvasp-112413",
"created_at": "2022-09-04T14:38:40.058557Z",
"updated_at": "2022-09-04T14:38:40.058575Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n6.571960 -0.000000 0.000000\n0.000000 5.134813 0.050044\n-0.000000 -0.009149 9.008351\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.499873 0.248403 0.262696 Na\n-0.000127 0.751596 0.737304 Na\n0.500127 0.751596 0.737304 Na\n0.000127 0.248403 0.262696 Na\n0.750000 0.234228 0.917761 Na\n0.250000 0.765771 0.082238 Na\n0.250000 0.221353 0.645180 Fe\n0.750000 0.778646 0.354820 Fe\n0.250000 0.701141 0.412867 P\n0.750000 0.298858 0.587132 P\n0.250000 0.272226 0.941203 C\n0.750000 0.727773 0.058797 C\n0.250000 0.837408 0.564621 O\n0.750000 0.162591 0.435379 O\n0.561387 0.222201 0.683239 O\n0.061387 0.777799 0.316760 O\n0.438613 0.777799 0.316760 O\n0.938613 0.222201 0.683239 O\n0.250000 0.047127 0.875297 O\n0.250000 0.283938 0.084829 O\n0.750000 0.516301 0.139293 O\n0.250000 0.483698 0.860707 O\n0.750000 0.952872 0.124703 O\n0.250000 0.399646 0.437217 O\n0.750000 0.716061 0.915170 O\n0.750000 0.600353 0.562782 O\n",
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],
"chemical_system": "C-Fe-Na-O-P",
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"formula_full": "Na6 Fe2 P2 C2 O14",
"formula_reduced": "Na3FePCO7",
"formula_anonymous": "ABCD3E7",
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}
]
}