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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": "Sc8 Al2\n1.0\n0.000000 5.157251 5.157251\n5.157251 0.000000 5.157251\n5.157251 5.157251 0.000000\nSc Al\n8 2\ndirect\n0.396366 0.396366 0.396366 Sc\n0.396366 0.396366 0.810901 Sc\n0.396366 0.810901 0.396366 Sc\n0.853634 0.853634 0.439099 Sc\n0.853634 0.853634 0.853634 Sc\n0.810901 0.396366 0.396366 Sc\n0.853634 0.439099 0.853634 Sc\n0.439099 0.853634 0.853634 Sc\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n",
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{
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"structure_string": "Ce1 Se2\n1.0\n4.116818 0.000000 0.000000\n0.000000 5.545151 0.000000\n0.000000 0.000000 28.387017\nCe Se\n1 2\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.435215 Se\n0.500000 0.500000 0.564785 Se\n",
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{
"id": "mp-1192835",
"created_at": "2022-09-04T14:45:04.511880Z",
"structure_string": "Zr2 H12 O4 F12\n1.0\n6.389823 3.687300 0.000000\n-6.389823 3.687300 0.000000\n0.000000 2.654121 6.281725\nZr H O F\n2 12 4 12\ndirect\n0.047234 0.952766 0.750000 Zr\n0.952765 0.047234 0.250000 Zr\n0.383883 0.850130 0.873836 H\n0.850130 0.383883 0.373836 H\n0.616117 0.149870 0.126164 H\n0.149870 0.616117 0.626164 H\n0.596209 0.241024 0.563640 H\n0.241024 0.596209 0.063640 H\n0.403791 0.758976 0.436360 H\n0.758976 0.403791 0.936360 H\n0.522723 0.729536 0.943628 H\n0.729536 0.522723 0.443628 H\n0.477277 0.270464 0.056372 H\n0.270464 0.477277 0.556372 H\n0.611590 0.255811 0.009450 O\n0.255811 0.611590 0.509450 O\n0.388410 0.744189 0.990550 O\n0.744189 0.388410 0.490550 O\n0.996215 0.628716 0.799570 F\n0.628716 0.996215 0.299570 F\n0.003785 0.371284 0.200430 F\n0.371284 0.003785 0.700430 F\n0.933528 0.113588 0.938389 F\n0.113588 0.933528 0.438389 F\n0.066472 0.886412 0.061611 F\n0.886412 0.066472 0.561611 F\n0.708731 0.716083 0.895741 F\n0.716083 0.708731 0.395741 F\n0.291269 0.283917 0.104259 F\n0.283917 0.291269 0.604259 F\n",
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{
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"created_at": "2022-09-04T14:45:05.807509Z",
"structure_string": "Nd1 Sn6 Ru4\n1.0\n6.946152 0.000000 0.000000\n0.000000 6.946152 0.000000\n-3.473076 -3.473076 4.943077\nNd Sn Ru\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.470279 0.470279 0.588681 Sn\n0.118402 0.118402 0.588681 Sn\n0.881598 0.529721 0.411319 Sn\n0.529721 0.881598 0.411319 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.405351 0.405351 0.155370 Ru\n0.750019 0.750019 0.155370 Ru\n0.249981 0.594649 0.844630 Ru\n0.594649 0.249981 0.844630 Ru\n",
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{
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"structure_string": "Li10 Ge2 P6\n1.0\n2.963473 6.514526 0.000000\n-2.963473 6.514526 0.000000\n0.000000 2.756382 8.090918\nLi Ge P\n10 2 6\ndirect\n0.419773 0.900029 0.424844 Li\n0.420362 0.922345 0.904706 Li\n0.747308 0.246108 0.746909 Li\n0.755674 0.241045 0.260456 Li\n0.922345 0.420362 0.404706 Li\n0.090476 0.571007 0.072461 Li\n0.900029 0.419773 0.924844 Li\n0.241045 0.755674 0.760456 Li\n0.571007 0.090476 0.572461 Li\n0.246108 0.747308 0.246909 Li\n0.041671 0.621051 0.622201 Ge\n0.621051 0.041671 0.122201 Ge\n0.970284 0.010661 0.006791 P\n0.694160 0.649896 0.656528 P\n0.010661 0.970284 0.506791 P\n0.345965 0.316939 0.310381 P\n0.649896 0.694160 0.156528 P\n0.316939 0.345965 0.810381 P\n",
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{
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"structure_string": "Na8 Ti8 P8 O40\n1.0\n6.326980 0.000000 0.000000\n0.000000 10.689734 0.000000\n0.000000 0.000000 12.727275\nNa Ti P O\n8 8 8 40\ndirect\n0.701551 0.276380 0.842936 Na\n0.298449 0.776380 0.157064 Na\n0.201551 0.776380 0.657064 Na\n0.798449 0.276380 0.342936 Na\n0.743547 0.075647 0.599844 Na\n0.256453 0.575647 0.400156 Na\n0.243547 0.575647 0.900156 Na\n0.756453 0.075647 0.099844 Na\n0.213392 0.238890 0.728427 Ti\n0.786608 0.738890 0.271573 Ti\n0.713392 0.738890 0.771573 Ti\n0.286608 0.238890 0.228427 Ti\n0.980205 0.001268 0.870874 Ti\n0.019795 0.501268 0.129126 Ti\n0.480205 0.501268 0.629126 Ti\n0.519795 0.001268 0.370874 Ti\n0.157759 0.269211 0.981521 P\n0.842241 0.769211 0.018479 P\n0.657759 0.769211 0.518479 P\n0.342241 0.269211 0.481521 P\n0.975897 0.506485 0.683820 P\n0.024103 0.006485 0.316180 P\n0.475897 0.006485 0.816180 P\n0.524103 0.506485 0.183820 P\n0.297409 0.270950 0.881307 O\n0.702591 0.770950 0.118693 O\n0.797409 0.770950 0.618693 O\n0.202591 0.270950 0.381307 O\n0.006973 0.380055 0.741292 O\n0.993027 0.880055 0.258708 O\n0.506973 0.880055 0.758708 O\n0.493027 0.380055 0.241292 O\n0.007554 0.126869 0.757497 O\n0.992446 0.626869 0.242503 O\n0.507554 0.626869 0.742503 O\n0.492446 0.126869 0.257497 O\n0.305481 0.235391 0.076004 O\n0.694519 0.735391 0.923996 O\n0.805481 0.735391 0.423996 O\n0.194519 0.235391 0.576004 O\n0.950917 0.870348 0.790046 O\n0.049083 0.370348 0.209954 O\n0.450917 0.370348 0.709954 O\n0.549083 0.870348 0.290046 O\n0.945235 0.608908 0.769991 O\n0.054765 0.108908 0.230009 O\n0.445235 0.108908 0.730009 O\n0.554765 0.608908 0.269991 O\n0.068472 0.404542 0.994681 O\n0.931528 0.904542 0.005319 O\n0.568472 0.904542 0.505319 O\n0.431528 0.404542 0.494681 O\n0.785328 0.496462 0.609454 O\n0.214672 0.996462 0.390546 O\n0.285328 0.996462 0.890546 O\n0.714672 0.496462 0.109454 O\n0.169621 0.544902 0.617934 O\n0.830379 0.044902 0.382066 O\n0.669621 0.044902 0.882066 O\n0.330379 0.544902 0.117934 O\n0.973933 0.175393 0.973305 O\n0.026067 0.675393 0.026695 O\n0.473933 0.675393 0.526695 O\n0.526067 0.175393 0.473305 O\n",
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{
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"nelements": 3,
"elements": [
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],
"chemical_system": "F-K-Y",
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"formula_anonymous": "AB2C7",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -264.293579,
"band_gap": 6.7942,
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"updated_at": "2021-11-28T01:36:51.804000Z",
"spacegroup": 12
},
{
"id": "mp-1076932",
"created_at": "2022-09-04T14:45:07.383577Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n2.656847 -2.666812 0.000000\n2.656847 2.666812 0.000000\n0.000000 0.000000 8.881493\nBa Ti O\n1 1 3\ndirect\n0.987343 0.012657 0.000000 Ba\n0.028319 0.971681 0.500000 Ti\n0.488553 0.511447 0.000000 O\n0.493737 0.018752 0.500000 O\n0.981248 0.506263 0.500000 O\n",
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"elements": [
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"Ti",
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],
"chemical_system": "Ba-O-Ti",
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"density_atomic": 0.03972785204060495,
"volume": 125.85628830095348,
"volume_molar": 15.158485673589663,
"formula_full": "Ba1 Ti1 O3",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy": -37.22445807,
"energy_per_atom": -7.444891613999999,
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"is_stable": null,
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"energy_uncorrected": -35.16345807,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:48.758000Z",
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}
]
}