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{
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"structure_string": "Y2 Ti4 O8\n1.0\n-2.912079 2.912079 4.994949\n2.912079 -2.912079 4.994949\n2.912079 2.912079 -4.994949\nY Ti O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.375000 0.125000 0.750000 Ti\n0.375000 0.625000 0.250000 Ti\n0.875000 0.625000 0.250000 Ti\n0.375000 0.625000 0.750000 Ti\n0.144588 0.610245 0.861219 O\n0.749025 0.283369 0.138781 O\n0.605412 0.639755 0.638781 O\n0.000975 0.966631 0.361219 O\n0.360245 0.999025 0.965656 O\n0.033369 0.394588 0.034344 O\n0.716631 0.855412 0.465656 O\n0.389755 0.250975 0.534344 O\n",
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{
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"structure_string": "Li4 Cu2 Sb2 O10\n1.0\n5.142079 0.000000 0.000000\n-1.557191 5.348744 0.000000\n-1.495209 -2.369650 7.335368\nLi Cu Sb O\n4 2 2 10\ndirect\n0.210846 0.899529 0.352660 Li\n0.411602 0.297670 0.809851 Li\n0.593527 0.706897 0.217138 Li\n0.770760 0.095826 0.605546 Li\n0.016486 0.511782 0.006177 Cu\n0.697536 0.907446 0.909818 Cu\n0.089847 0.685959 0.692017 Sb\n0.890451 0.297407 0.299265 Sb\n0.008453 0.009939 0.811880 O\n0.335626 0.655081 0.920218 O\n0.135187 0.345127 0.548980 O\n0.212045 0.523696 0.229258 O\n0.462925 0.924232 0.702277 O\n0.579971 0.081258 0.357835 O\n0.795349 0.474998 0.778793 O\n0.889156 0.668958 0.445123 O\n0.696086 0.351573 0.068589 O\n0.907286 0.952894 0.145713 O\n",
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{
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"created_at": "2022-09-04T14:44:11.313282Z",
"structure_string": "Na6 Sc2 B4 O12\n1.0\n9.083945 0.000000 0.000000\n0.000000 5.123867 0.000000\n0.000000 3.919184 5.900061\nNa Sc B O\n6 2 4 12\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.832309 0.262561 0.735985 Na\n0.332309 0.737439 0.764015 Na\n0.167691 0.737439 0.264015 Na\n0.667691 0.262561 0.235985 Na\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.668484 0.773299 0.738625 B\n0.168484 0.226701 0.761375 B\n0.331516 0.226701 0.261375 B\n0.831516 0.773299 0.238625 B\n0.583959 0.524031 0.774240 O\n0.083959 0.475969 0.725760 O\n0.416041 0.475969 0.225760 O\n0.916041 0.524031 0.274240 O\n0.606479 0.064434 0.655171 O\n0.106479 0.935566 0.844829 O\n0.393521 0.935566 0.344829 O\n0.893521 0.064434 0.155171 O\n0.817558 0.733170 0.790520 O\n0.317558 0.266830 0.709480 O\n0.182442 0.266830 0.209480 O\n0.682442 0.733170 0.290520 O\n",
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{
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{
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"structure_string": "Ba6 H12 N12 O30\n1.0\n3.587054 -6.212960 0.000000\n3.587054 6.212960 0.000000\n0.000000 0.000000 18.175197\nBa H N O\n6 12 12 30\ndirect\n0.433613 0.854548 0.999408 Ba\n0.579064 0.433613 0.832741 Ba\n0.854548 0.420936 0.166075 Ba\n0.145452 0.579064 0.666075 Ba\n0.420936 0.566387 0.332741 Ba\n0.566387 0.145452 0.499408 Ba\n0.167889 0.024791 0.379865 H\n0.143098 0.167889 0.213199 H\n0.024791 0.856902 0.546532 H\n0.975209 0.143098 0.046532 H\n0.856902 0.832111 0.713199 H\n0.832111 0.975209 0.879865 H\n0.097232 0.139161 0.436943 H\n0.958071 0.097232 0.270277 H\n0.139161 0.041929 0.603610 H\n0.860839 0.958071 0.103610 H\n0.041929 0.902768 0.770277 H\n0.902768 0.860839 0.936943 H\n0.245641 0.033391 0.146279 N\n0.212250 0.245641 0.979613 N\n0.033391 0.787750 0.312946 N\n0.966609 0.212250 0.812946 N\n0.787750 0.754359 0.479613 N\n0.754359 0.966609 0.646279 N\n0.566207 0.121532 0.326106 N\n0.444674 0.566207 0.159439 N\n0.121532 0.555326 0.492772 N\n0.878468 0.444674 0.992772 N\n0.555326 0.433793 0.659439 N\n0.433793 0.878468 0.826106 N\n0.436889 0.100799 0.124446 O\n0.336090 0.436889 0.957779 O\n0.100799 0.663910 0.291113 O\n0.899201 0.336090 0.791113 O\n0.663910 0.563111 0.457779 O\n0.563111 0.899201 0.624446 O\n0.103530 0.865241 0.113654 O\n0.238289 0.103530 0.946988 O\n0.865241 0.761711 0.280321 O\n0.134759 0.238289 0.780321 O\n0.761711 0.896470 0.446988 O\n0.896470 0.134759 0.613654 O\n0.593318 0.295596 0.297559 O\n0.297722 0.593318 0.130892 O\n0.295596 0.702278 0.464226 O\n0.704404 0.297722 0.964226 O\n0.702278 0.406682 0.630892 O\n0.406682 0.704404 0.797559 O\n0.612146 0.008392 0.284853 O\n0.603753 0.612146 0.118187 O\n0.008392 0.396247 0.451520 O\n0.991608 0.603753 0.951520 O\n0.396247 0.387854 0.618187 O\n0.387854 0.991608 0.784853 O\n0.226286 0.151596 0.413475 O\n0.074691 0.226286 0.246809 O\n0.151596 0.925309 0.580142 O\n0.848404 0.074691 0.080142 O\n0.925309 0.773714 0.746809 O\n0.773714 0.848404 0.913475 O\n",
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{
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.83372051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.744000Z",
"spacegroup": 65
},
{
"id": "mp-1218921",
"created_at": "2022-09-04T14:44:17.996582Z",
"structure_string": "Sn1 Sb1 O4\n1.0\n3.457532 -3.466689 0.000000\n3.457532 3.466689 0.000000\n0.000000 0.000000 3.328891\nSn Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sb\n0.192012 0.192012 0.500000 O\n0.807988 0.807988 0.500000 O\n0.691357 0.308643 0.000000 O\n0.308643 0.691357 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sn",
"density": 6.335479937308899,
"density_atomic": 0.07518662474000207,
"volume": 79.80142772398956,
"volume_molar": 8.009590510047195,
"formula_full": "Sn1 Sb1 O4",
"formula_reduced": "SnSbO4",
"formula_anonymous": "ABC4",
"energy": -39.22069556,
"energy_per_atom": -6.536782593333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.47269556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.722000Z",
"spacegroup": 65
}
]
}