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{
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{
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{
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"structure_string": "V4 Cu2 S8\n1.0\n6.944026 0.000000 0.000000\n3.472013 3.511060 4.911346\n3.472013 -3.511060 4.911346\nV Cu S\n4 2 8\ndirect\n0.016248 0.252694 0.252694 V\n0.478365 0.252694 0.252694 V\n0.506269 0.230616 0.756846 V\n0.506269 0.756846 0.230616 V\n0.125729 0.874271 0.874271 Cu\n0.874128 0.625872 0.625872 Cu\n0.253908 0.005916 0.005916 S\n0.734260 0.005916 0.005916 S\n0.739970 0.493451 0.493451 S\n0.273128 0.493451 0.493451 S\n0.745489 0.022693 0.486328 S\n0.745489 0.486328 0.022693 S\n0.256374 0.000760 0.486492 S\n0.256374 0.486492 0.000760 S\n",
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{
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"structure_string": "Y1 Zr5 O12\n1.0\n2.584977 5.871429 0.000000\n-2.584977 5.871429 0.000000\n0.000000 2.411951 6.995529\nY Zr O\n1 5 12\ndirect\n0.000162 0.999838 0.500000 Y\n0.994295 0.005705 0.000000 Zr\n0.670225 0.664383 0.666270 Zr\n0.333481 0.333458 0.834334 Zr\n0.335617 0.329775 0.333730 Zr\n0.666542 0.666519 0.165666 Zr\n0.430419 0.928331 0.928378 O\n0.909391 0.404494 0.906152 O\n0.098301 0.573981 0.597991 O\n0.262247 0.761094 0.766727 O\n0.566945 0.073333 0.576494 O\n0.727355 0.253743 0.751000 O\n0.746257 0.272645 0.249000 O\n0.926667 0.433055 0.423506 O\n0.426019 0.901699 0.402009 O\n0.238906 0.737753 0.233273 O\n0.595506 0.090609 0.093848 O\n0.071669 0.569581 0.071622 O\n",
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{
"id": "mp-1225801",
"created_at": "2022-09-04T14:48:28.603661Z",
"structure_string": "Cu3 Sb1 Se4\n1.0\n13.531639 -1.998979 0.000000\n13.531639 1.998979 0.000000\n13.236337 0.000000 3.449717\nCu Sb Se\n3 1 4\ndirect\n0.993741 0.993741 0.993741 Cu\n0.250268 0.250268 0.250268 Cu\n0.512381 0.512381 0.512381 Cu\n0.742472 0.742472 0.742472 Sb\n0.934930 0.934930 0.934930 Se\n0.190644 0.190644 0.190644 Se\n0.451010 0.451010 0.451010 Se\n0.674553 0.674553 0.674553 Se\n",
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{
"id": "mp-1221064",
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"structure_string": "Na2 Eu2 Ti4 O12\n1.0\n5.437820 0.000000 0.000000\n0.000000 5.505221 0.000000\n0.000000 0.000000 7.745910\nNa Eu Ti O\n2 2 4 12\ndirect\n0.495642 0.777096 0.500000 Na\n0.995642 0.222904 0.000000 Na\n0.005504 0.290010 0.500000 Eu\n0.505504 0.709990 0.000000 Eu\n0.503674 0.243380 0.751217 Ti\n0.003674 0.756620 0.251217 Ti\n0.503674 0.243380 0.248783 Ti\n0.003674 0.756620 0.748783 Ti\n0.571658 0.235099 0.500000 O\n0.941732 0.734161 0.500000 O\n0.441732 0.265839 0.000000 O\n0.071658 0.764901 0.000000 O\n0.282068 0.533523 0.720385 O\n0.206990 0.042083 0.287554 O\n0.706990 0.957917 0.212446 O\n0.782068 0.466477 0.779615 O\n0.706990 0.957917 0.787554 O\n0.782068 0.466477 0.220385 O\n0.282068 0.533523 0.279615 O\n0.206990 0.042083 0.712446 O\n",
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{
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"structure_string": "Ca1 Mg3\n1.0\n0.000000 3.745744 3.745744\n3.745744 0.000000 3.745744\n3.745744 3.745744 0.000000\nCa Mg\n1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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{
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"structure_string": "Tb12 Cu4 Se24\n1.0\n7.779848 0.000000 0.000000\n0.000000 7.114671 0.000000\n0.000000 0.117984 17.110338\nTb Cu Se\n12 4 24\ndirect\n0.939570 0.265655 0.750390 Tb\n0.060430 0.734345 0.249610 Tb\n0.560430 0.265655 0.250390 Tb\n0.439570 0.734345 0.749610 Tb\n0.558023 0.238834 0.588020 Tb\n0.441796 0.768180 0.091115 Tb\n0.941796 0.231820 0.408885 Tb\n0.058023 0.761166 0.911980 Tb\n0.441977 0.761166 0.411980 Tb\n0.558204 0.231820 0.908885 Tb\n0.058204 0.768180 0.591115 Tb\n0.941977 0.238834 0.088020 Tb\n0.210978 0.393725 0.526886 Cu\n0.710978 0.606275 0.973114 Cu\n0.789022 0.606275 0.473114 Cu\n0.289022 0.393725 0.026886 Cu\n0.908893 0.390431 0.581635 Se\n0.092131 0.617527 0.081213 Se\n0.592131 0.382473 0.418787 Se\n0.408893 0.609569 0.918365 Se\n0.091107 0.609569 0.418365 Se\n0.907869 0.382473 0.918787 Se\n0.407869 0.617527 0.581213 Se\n0.591107 0.390431 0.081635 Se\n0.596748 0.381175 0.748925 Se\n0.403252 0.618825 0.251075 Se\n0.903252 0.381175 0.248925 Se\n0.096748 0.618825 0.751075 Se\n0.250004 0.078231 0.679057 Se\n0.750596 0.925067 0.177366 Se\n0.250596 0.074933 0.322634 Se\n0.750004 0.921769 0.820943 Se\n0.749996 0.921769 0.320943 Se\n0.249404 0.074933 0.822634 Se\n0.749404 0.925067 0.677366 Se\n0.249996 0.078231 0.179057 Se\n0.250745 0.063890 0.499269 Se\n0.750745 0.936110 0.000731 Se\n0.749255 0.936110 0.500731 Se\n0.249255 0.063890 0.999269 Se\n",
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{
"id": "mp-1350429",
"created_at": "2022-09-04T14:48:28.766080Z",
"structure_string": "Ti16 O32\n1.0\n3.030680 5.098882 0.000000\n-3.030680 5.098882 0.000000\n0.000000 3.806783 19.390519\nTi O\n16 32\ndirect\n0.382599 0.849440 0.874092 Ti\n0.253814 0.253814 0.737637 Ti\n0.849440 0.382599 0.874092 Ti\n0.347748 0.347748 0.465948 Ti\n0.126310 0.627733 0.622061 Ti\n0.901176 0.901176 0.778636 Ti\n0.094462 0.094462 0.222651 Ti\n0.627733 0.126310 0.622061 Ti\n0.874219 0.378696 0.376655 Ti\n0.653746 0.653746 0.534102 Ti\n0.378696 0.874219 0.376655 Ti\n0.101235 0.628594 0.130372 Ti\n0.628594 0.101235 0.130372 Ti\n0.405243 0.405243 0.283222 Ti\n0.497096 0.497096 0.993100 Ti\n0.147620 0.147620 0.029392 Ti\n0.683867 0.233857 0.937853 O\n0.574401 0.574401 0.822888 O\n0.233857 0.683867 0.937853 O\n0.673254 0.673254 0.932661 O\n0.071949 0.071949 0.814804 O\n0.438243 0.989431 0.684922 O\n0.561824 0.048246 0.808998 O\n0.327125 0.327125 0.562863 O\n0.989431 0.438243 0.684922 O\n0.175527 0.175527 0.936402 O\n0.424925 0.424925 0.679471 O\n0.048246 0.561824 0.808998 O\n0.219000 0.679437 0.433159 O\n0.813879 0.813879 0.571526 O\n0.327095 0.786620 0.567480 O\n0.069772 0.069772 0.319630 O\n0.679437 0.219000 0.433159 O\n0.928144 0.928144 0.682645 O\n0.183406 0.183406 0.430361 O\n0.786620 0.327095 0.567480 O\n0.569192 0.569192 0.320255 O\n0.964840 0.419452 0.184740 O\n0.073589 0.528885 0.315837 O\n0.813326 0.813326 0.083649 O\n0.419452 0.964840 0.184740 O\n0.679281 0.679281 0.432839 O\n0.937851 0.937851 0.182199 O\n0.528885 0.073589 0.315837 O\n0.321355 0.321355 0.065741 O\n0.802133 0.289749 0.059916 O\n0.423877 0.423877 0.185588 O\n0.289749 0.802133 0.059916 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.540751540802004,
"density_atomic": 0.0800952504661518,
"volume": 599.2864710534211,
"volume_molar": 7.518723925515348,
"formula_full": "Ti16 O32",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -444.14287453,
"energy_per_atom": -9.252976552708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.15887452999993,
"band_gap": 1.0603,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.248000Z",
"spacegroup": 8
},
{
"id": "mp-24421",
"created_at": "2022-09-04T14:48:29.594021Z",
"structure_string": "Ba2 H4 Cl4 O14\n1.0\n4.015932 6.439518 0.000000\n-4.015932 6.439518 0.000000\n0.000000 6.061389 6.731198\nBa H Cl O\n2 4 4 14\ndirect\n0.144810 0.855190 0.250000 Ba\n0.855190 0.144810 0.750000 Ba\n0.693832 0.222180 0.365701 H\n0.777820 0.306168 0.134299 H\n0.306168 0.777820 0.634299 H\n0.222180 0.693832 0.865701 H\n0.323856 0.286932 0.189055 Cl\n0.713068 0.676144 0.310945 Cl\n0.676144 0.713068 0.810945 Cl\n0.286932 0.323856 0.689055 Cl\n0.807399 0.192601 0.250000 O\n0.192601 0.807399 0.750000 O\n0.222566 0.396695 0.529288 O\n0.603305 0.777434 0.970712 O\n0.777434 0.603305 0.470712 O\n0.396694 0.222566 0.029288 O\n0.528780 0.242572 0.611351 O\n0.757428 0.471220 0.888649 O\n0.471220 0.757428 0.388649 O\n0.242572 0.528780 0.111351 O\n0.177981 0.130665 0.860054 O\n0.869335 0.822019 0.639946 O\n0.822019 0.869335 0.139946 O\n0.130665 0.177981 0.360054 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"H",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-H-O",
"density": 3.0739923055191674,
"density_atomic": 0.06893649024234891,
"volume": 348.1465319111412,
"volume_molar": 8.735780917811352,
"formula_full": "Ba2 H4 Cl4 O14",
"formula_reduced": "BaH2Cl2O7",
"formula_anonymous": "AB2C2D7",
"energy": -123.97929561,
"energy_per_atom": -5.16580398375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.36129560999998,
"band_gap": 5.1843,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.245000Z",
"spacegroup": 15
}
]
}