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{
"id": "mp-1096386",
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"structure_string": "Zr1 Nb1 Re2\n1.0\n-4.651696 5.890963 8.093942\n4.651696 -5.890963 8.093942\n4.651696 5.890963 -8.093942\nZr Nb Re\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Nb\n0.000000 0.254590 0.254590 Re\n0.000000 0.745410 0.745410 Re\n",
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{
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"structure_string": "Sm8 Se8 O4\n1.0\n7.254567 0.000000 0.000000\n0.000000 7.267275 0.000000\n0.000000 1.512233 8.648969\nSm Se O\n8 8 4\ndirect\n0.449242 0.245941 0.144369 Sm\n0.050758 0.745941 0.144369 Sm\n0.851497 0.327672 0.427220 Sm\n0.648503 0.827672 0.427220 Sm\n0.351497 0.172328 0.572780 Sm\n0.148503 0.672328 0.572780 Sm\n0.949242 0.254059 0.855631 Sm\n0.550758 0.754059 0.855631 Sm\n0.778115 0.470234 0.076562 Se\n0.721885 0.970234 0.076562 Se\n0.127907 0.070918 0.319648 Se\n0.372093 0.570918 0.319648 Se\n0.627907 0.429082 0.680352 Se\n0.872093 0.929082 0.680352 Se\n0.278115 0.029766 0.923438 Se\n0.221885 0.529766 0.923438 Se\n0.585758 0.148928 0.386313 O\n0.914242 0.648928 0.386313 O\n0.085758 0.351072 0.613687 O\n0.414242 0.851072 0.613687 O\n",
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{
"id": "mp-1206977",
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"structure_string": "Gd1 Ni1 As1\n1.0\n2.043361 -3.539206 0.000000\n2.043361 3.539206 0.000000\n0.000000 0.000000 3.898089\nGd Ni As\n1 1 1\ndirect\n0.333333 0.666667 0.500000 Gd\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.000000 As\n",
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"spacegroup": 187
},
{
"id": "mp-18139",
"created_at": "2022-09-04T14:48:25.653113Z",
"structure_string": "Na20 Si4 As12\n1.0\n7.574758 0.000000 0.000000\n0.000000 8.260637 0.000000\n0.000000 8.151484 13.523314\nNa Si As\n20 4 12\ndirect\n0.505973 0.560789 0.756669 Na\n0.005973 0.439211 0.743331 Na\n0.494027 0.439211 0.243331 Na\n0.994027 0.560789 0.256669 Na\n0.967377 0.251653 0.583617 Na\n0.467377 0.748347 0.916383 Na\n0.032623 0.748347 0.416383 Na\n0.532623 0.251653 0.083617 Na\n0.482007 0.088110 0.586567 Na\n0.982007 0.911890 0.913433 Na\n0.517993 0.911890 0.413433 Na\n0.017993 0.088110 0.086567 Na\n0.337062 0.158034 0.918719 Na\n0.837062 0.841966 0.581281 Na\n0.662938 0.841966 0.081281 Na\n0.162938 0.158034 0.418719 Na\n0.150359 0.833732 0.741521 Na\n0.650359 0.166268 0.758479 Na\n0.849641 0.166268 0.258479 Na\n0.349641 0.833732 0.241521 Na\n0.140374 0.485701 0.084645 Si\n0.640374 0.514299 0.415355 Si\n0.859626 0.514299 0.915355 Si\n0.359626 0.485701 0.584645 Si\n0.238311 0.759569 0.580219 As\n0.738311 0.240431 0.919781 As\n0.761689 0.240431 0.419781 As\n0.261689 0.759569 0.080219 As\n0.265293 0.193091 0.724170 As\n0.765293 0.806909 0.775830 As\n0.734707 0.806909 0.275830 As\n0.234707 0.193091 0.224170 As\n0.183398 0.477227 0.933792 As\n0.683398 0.522773 0.566208 As\n0.816602 0.522773 0.066208 As\n0.316602 0.477227 0.433792 As\n",
"nsites": 36,
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"elements": [
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"volume": 846.1852149244673,
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"formula_full": "Na20 Si4 As12",
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"spacegroup": 14
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{
"id": "mp-778633",
"created_at": "2022-09-04T14:48:24.744040Z",
"structure_string": "Li6 Mn6 F18\n1.0\n-7.130119 0.000000 0.000000\n-0.005462 -7.274537 0.000000\n1.811065 0.713046 7.725274\nLi Mn F\n6 6 18\ndirect\n0.262793 0.451766 0.083222 Li\n0.588431 0.237883 0.324902 Li\n0.073715 0.245458 0.330241 Li\n0.926285 0.754542 0.669759 Li\n0.411569 0.762117 0.675098 Li\n0.737207 0.548234 0.916778 Li\n0.762094 0.041324 0.041201 Mn\n0.237906 0.958676 0.958799 Mn\n0.564060 0.737807 0.267366 Mn\n0.077913 0.748801 0.289081 Mn\n0.922087 0.251199 0.710919 Mn\n0.435940 0.262193 0.732634 Mn\n0.777100 0.749600 0.088651 F\n0.266489 0.708355 0.077880 F\n0.499263 0.007738 0.171045 F\n0.512685 0.455413 0.226482 F\n0.821764 0.188420 0.284444 F\n0.098341 0.466985 0.238988 F\n0.090245 0.009975 0.177619 F\n0.848621 0.763599 0.428489 F\n0.371815 0.781340 0.435643 F\n0.628185 0.218660 0.564357 F\n0.151379 0.236401 0.571511 F\n0.909755 0.990025 0.822381 F\n0.901659 0.533015 0.761012 F\n0.178236 0.811580 0.715556 F\n0.487315 0.544587 0.773518 F\n0.500737 0.992262 0.828955 F\n0.733511 0.291645 0.922120 F\n0.222900 0.250400 0.911349 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.9557801436858315,
"density_atomic": 0.07486955079943965,
"volume": 400.6969412754181,
"volume_molar": 8.043511274873406,
"formula_full": "Li6 Mn6 F18",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -190.64482043,
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"updated_at": "2021-11-28T01:39:33.872000Z",
"spacegroup": 2
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{
"id": "mp-1227266",
"created_at": "2022-09-04T14:48:24.973232Z",
"structure_string": "Ca2 La2 Ga6 S14\n1.0\n0.017043 0.000000 6.255510\n9.657177 0.000000 0.026259\n0.000000 9.664085 0.000000\nCa La Ga S\n2 2 6 14\ndirect\n0.513729 0.341771 0.844532 Ca\n0.486271 0.158229 0.344532 Ca\n0.513574 0.652751 0.155693 La\n0.486426 0.847249 0.655693 La\n0.000261 0.496753 0.499820 Ga\n0.999739 0.003247 0.999820 Ga\n0.956627 0.850845 0.350336 Ga\n0.043373 0.649155 0.850336 Ga\n0.958941 0.150608 0.650226 Ga\n0.041059 0.349392 0.150226 Ga\n0.313263 0.138839 0.642091 S\n0.686737 0.361161 0.142091 S\n0.311936 0.855676 0.358472 S\n0.688064 0.644324 0.858472 S\n0.207996 0.497632 0.997641 S\n0.792004 0.002368 0.497640 S\n0.238681 0.420802 0.339156 S\n0.761319 0.079198 0.839156 S\n0.234995 0.584521 0.657648 S\n0.765005 0.915479 0.157648 S\n0.762026 0.659879 0.420452 S\n0.237974 0.840121 0.920452 S\n0.764535 0.341499 0.583932 S\n0.235465 0.158501 0.083932 S\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Ca2 La2 Ga6 S14",
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"energy": -126.76690608,
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{
"id": "mp-28647",
"created_at": "2022-09-04T14:48:24.773172Z",
"structure_string": "As2 Br10 F12\n1.0\n4.609390 5.786315 0.000000\n-4.609390 5.786315 0.000000\n0.000000 3.417597 12.173316\nAs Br F\n2 10 12\ndirect\n0.363142 0.636858 0.250000 As\n0.636858 0.363142 0.750000 As\n0.861441 0.298197 0.082630 Br\n0.679996 0.912073 0.322729 Br\n0.912073 0.679996 0.822729 Br\n0.320004 0.087927 0.677271 Br\n0.087927 0.320004 0.177271 Br\n0.701803 0.138559 0.417370 Br\n0.138559 0.701803 0.917370 Br\n0.298197 0.861441 0.582630 Br\n0.000000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.618110 0.354740 0.893332 F\n0.645260 0.381890 0.606668 F\n0.381890 0.645260 0.106668 F\n0.354740 0.618110 0.393332 F\n0.659301 0.116338 0.770561 F\n0.883662 0.340699 0.729439 F\n0.387026 0.385410 0.268094 F\n0.116338 0.659301 0.270561 F\n0.385410 0.387026 0.768094 F\n0.612974 0.614590 0.731906 F\n0.614590 0.612974 0.231906 F\n0.340699 0.883662 0.229439 F\n",
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"formula_full": "As2 Br10 F12",
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{
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"structure_string": "Dy6 Pd8\n1.0\n4.278305 -6.630834 0.000000\n4.278305 6.630834 0.000000\n-5.998653 0.000000 5.127184\nDy Pd\n6 8\ndirect\n0.403143 0.026041 0.280622 Dy\n0.026041 0.280622 0.403143 Dy\n0.280622 0.403143 0.026041 Dy\n0.596857 0.973959 0.719378 Dy\n0.973959 0.719378 0.596857 Dy\n0.719378 0.596857 0.973959 Dy\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.223762 0.060320 0.551443 Pd\n0.060320 0.551443 0.223762 Pd\n0.551443 0.223762 0.060320 Pd\n0.776238 0.939680 0.448557 Pd\n0.939680 0.448557 0.776238 Pd\n0.448557 0.776238 0.939680 Pd\n",
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"volume": 290.9033997415523,
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{
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"created_at": "2022-09-04T14:48:26.140900Z",
"structure_string": "Ba1 La1 Mn1 Ru1 O6\n1.0\n2.887344 2.882967 4.025616\n2.887342 -2.882961 -4.025619\n2.887348 2.905269 -4.073815\nBa La Mn Ru O\n1 1 1 1 6\ndirect\n0.250927 0.999583 0.749488 Ba\n0.750680 0.981488 0.267833 La\n0.502666 0.496007 0.001328 Mn\n0.000995 0.499956 0.499049 Ru\n0.239871 0.548300 0.211830 O\n0.761227 0.402789 0.835983 O\n0.730589 0.529554 0.286726 O\n0.183721 0.982686 0.286727 O\n0.299658 0.539813 0.680519 O\n0.779667 0.019823 0.680518 O\n",
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"formula_full": "Ba1 La1 Mn1 Ru1 O6",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-25304",
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"structure_string": "Ni2 P2 O8\n1.0\n2.598178 -3.842854 0.000000\n2.598178 3.842854 0.000000\n0.000000 0.000000 6.176500\nNi P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.653769 0.346231 0.750000 P\n0.346231 0.653769 0.250000 P\n0.758408 0.241592 0.960381 O\n0.714339 0.776014 0.250000 O\n0.285661 0.223986 0.750000 O\n0.223986 0.285661 0.250000 O\n0.241592 0.758408 0.039619 O\n0.758408 0.241592 0.539619 O\n0.241592 0.758408 0.460381 O\n0.776014 0.714339 0.750000 O\n",
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{
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"structure_string": "U1 Ni1 Sn1\n1.0\n0.000000 3.341165 3.341165\n3.341165 0.000000 3.341165\n3.341165 3.341165 0.000000\nU Ni Sn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Sn\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -18.80669438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2497199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:33.806000Z",
"spacegroup": 216
},
{
"id": "mp-1186296",
"created_at": "2022-09-04T14:48:25.643411Z",
"structure_string": "Nd1 Cd3\n1.0\n0.000000 3.661205 3.661205\n3.661205 0.000000 3.661205\n3.661205 3.661205 0.000000\nNd Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.145555427823998,
"density_atomic": 0.04075283773545047,
"volume": 98.15267407796836,
"volume_molar": 14.777230481698217,
"formula_full": "Nd1 Cd3",
"formula_reduced": "NdCd3",
"formula_anonymous": "AB3",
"energy": -8.76253439,
"energy_per_atom": -2.1906335975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.76253439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.772000Z",
"spacegroup": 225
}
]
}