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{
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{
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"structure_string": "Dy4 Ge4 O14\n1.0\n11.095182 0.000000 0.000000\n0.000000 4.997220 0.000000\n0.000000 0.577239 5.656073\nDy Ge O\n4 4 14\ndirect\n0.148967 0.888624 0.901784 Dy\n0.351033 0.888624 0.401784 Dy\n0.648967 0.111376 0.598216 Dy\n0.851033 0.111376 0.098216 Dy\n0.880791 0.640333 0.653528 Ge\n0.619209 0.640333 0.153528 Ge\n0.380791 0.359667 0.846472 Ge\n0.119209 0.359667 0.346472 Ge\n0.690244 0.886520 0.956144 O\n0.809756 0.886520 0.456144 O\n0.949321 0.799419 0.885987 O\n0.550679 0.799419 0.385987 O\n0.288435 0.626691 0.727202 O\n0.211565 0.626691 0.227202 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.788435 0.373309 0.772798 O\n0.711565 0.373309 0.272798 O\n0.449321 0.200581 0.614013 O\n0.050679 0.200581 0.114013 O\n0.190244 0.113480 0.543856 O\n0.309756 0.113480 0.043856 O\n",
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{
"id": "mp-780614",
"created_at": "2022-09-04T14:47:39.047355Z",
"structure_string": "Nb1 Cr3 P6 O24\n1.0\n7.725016 -4.315218 0.000000\n7.725016 4.315218 0.000000\n5.314522 0.000000 7.074803\nNb Cr P O\n1 3 6 24\ndirect\n0.860561 0.860561 0.860561 Nb\n0.143291 0.143291 0.143291 Cr\n0.357219 0.357219 0.357219 Cr\n0.642876 0.642876 0.642876 Cr\n0.035975 0.460275 0.749856 P\n0.460275 0.749856 0.035975 P\n0.749856 0.035975 0.460275 P\n0.259501 0.967303 0.526201 P\n0.526201 0.259501 0.967303 P\n0.967303 0.526201 0.259501 P\n0.138239 0.504160 0.282682 O\n0.282682 0.138239 0.504160 O\n0.064668 0.279784 0.921859 O\n0.504160 0.282682 0.138239 O\n0.217148 0.434047 0.577535 O\n0.006373 0.633492 0.778684 O\n0.279784 0.921859 0.064668 O\n0.434047 0.577536 0.217148 O\n0.577536 0.217148 0.434047 O\n0.223829 0.993322 0.361235 O\n0.083297 0.940023 0.708877 O\n0.361235 0.223829 0.993322 O\n0.633492 0.778684 0.006373 O\n0.921859 0.064668 0.279784 O\n0.778684 0.006373 0.633492 O\n0.428431 0.786293 0.557049 O\n0.557049 0.428431 0.786293 O\n0.708877 0.083297 0.940023 O\n0.993322 0.361235 0.223829 O\n0.786293 0.557049 0.428431 O\n0.490121 0.721167 0.864624 O\n0.940023 0.708877 0.083297 O\n0.721167 0.864624 0.490121 O\n0.864624 0.490121 0.721167 O\n",
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"formula_full": "Nb1 Cr3 P6 O24",
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{
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"structure_string": "In1 Pb1 Cl3\n1.0\n4.031924 4.112962 0.000000\n-4.031924 4.112962 0.000000\n0.000000 0.023409 5.756954\nIn Pb Cl\n1 1 3\ndirect\n0.895736 0.895736 0.919182 In\n0.498881 0.498881 0.500285 Pb\n0.539531 0.539531 0.998321 Cl\n0.554893 0.001159 0.544964 Cl\n0.001159 0.554893 0.544964 Cl\n",
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{
"id": "mp-1200593",
"created_at": "2022-09-04T14:47:39.203346Z",
"structure_string": "K4 H12 Se8 O32\n1.0\n12.162405 0.000000 0.000000\n0.000000 7.940580 0.000000\n0.000000 3.181396 8.426990\nK H Se O\n4 12 8 32\ndirect\n0.249083 0.132957 0.951456 K\n0.749083 0.867043 0.548544 K\n0.750917 0.867043 0.048544 K\n0.250917 0.132957 0.451456 K\n0.424632 0.767922 0.498158 H\n0.924632 0.232078 0.001842 H\n0.575368 0.232078 0.501842 H\n0.075368 0.767922 0.998158 H\n0.435240 0.654298 0.196422 H\n0.935240 0.345702 0.303578 H\n0.564760 0.345702 0.803578 H\n0.064760 0.654298 0.696422 H\n0.374839 0.725220 0.845385 H\n0.874839 0.274780 0.654615 H\n0.625161 0.274780 0.154615 H\n0.125161 0.725220 0.345385 H\n0.500727 0.939043 0.259054 Se\n0.000727 0.060957 0.240946 Se\n0.499273 0.060957 0.740946 Se\n0.999273 0.939043 0.759054 Se\n0.287020 0.564280 0.076260 Se\n0.787020 0.435720 0.423740 Se\n0.712980 0.435720 0.923740 Se\n0.212980 0.564280 0.576260 Se\n0.618137 0.051072 0.238607 O\n0.118137 0.948928 0.261393 O\n0.381863 0.948928 0.761393 O\n0.881863 0.051072 0.738607 O\n0.387384 0.058275 0.225715 O\n0.887384 0.941725 0.274285 O\n0.612616 0.941725 0.774285 O\n0.112616 0.058275 0.725715 O\n0.510488 0.800731 0.155141 O\n0.010488 0.199269 0.344859 O\n0.489512 0.199269 0.844859 O\n0.989512 0.800731 0.655141 O\n0.502990 0.801948 0.463001 O\n0.002990 0.198052 0.036999 O\n0.497010 0.198052 0.536999 O\n0.997010 0.801948 0.963001 O\n0.212091 0.746865 0.043893 O\n0.712091 0.253135 0.456107 O\n0.787909 0.253135 0.956107 O\n0.287909 0.746865 0.543893 O\n0.224520 0.371239 0.124979 O\n0.724520 0.628761 0.375021 O\n0.775480 0.628761 0.875021 O\n0.275480 0.371239 0.624979 O\n0.380464 0.540965 0.226217 O\n0.880464 0.459035 0.273783 O\n0.619536 0.459035 0.773783 O\n0.119536 0.540965 0.726217 O\n0.365280 0.590162 0.906084 O\n0.865280 0.409838 0.593916 O\n0.634720 0.409838 0.093916 O\n0.134720 0.590162 0.406084 O\n",
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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": "Ba17 Y16 Zn8 Pt4 O57\n1.0\n-11.584392 11.584392 2.889848\n11.584392 -11.584392 2.889848\n11.584392 11.584392 -2.889848\nBa Y Zn Pt O\n17 16 8 4 57\ndirect\n0.932491 0.441502 0.373992 Ba\n0.887845 0.276549 0.164393 Ba\n0.732097 0.189164 0.921261 Ba\n0.276549 0.112155 0.388704 Ba\n0.267903 0.810836 0.078739 Ba\n0.810836 0.732097 0.542933 Ba\n0.067509 0.558498 0.626008 Ba\n0.658234 0.649805 0.308039 Ba\n0.441502 0.067509 0.509011 Ba\n0.189164 0.267903 0.457067 Ba\n0.558498 0.932491 0.490989 Ba\n0.112155 0.723451 0.835607 Ba\n0.341766 0.350195 0.691961 Ba\n0.723451 0.887845 0.611296 Ba\n0.649805 0.341766 0.991571 Ba\n0.350195 0.658234 0.008429 Ba\n0.000000 0.000000 0.000000 Ba\n0.749649 0.506621 0.256270 Y\n0.673692 0.049487 0.723179 Y\n0.493379 0.749649 0.243027 Y\n0.511798 0.400191 0.911989 Y\n0.950513 0.673692 0.624205 Y\n0.250351 0.493379 0.743730 Y\n0.400191 0.488202 0.888393 Y\n0.172046 0.947586 0.119632 Y\n0.488202 0.599809 0.088011 Y\n0.506621 0.250351 0.756973 Y\n0.049487 0.326308 0.375795 Y\n0.052414 0.172046 0.224459 Y\n0.947586 0.827954 0.775541 Y\n0.599809 0.511798 0.111607 Y\n0.326308 0.950513 0.276821 Y\n0.827954 0.052414 0.880368 Y\n0.787777 0.379063 0.166841 Zn\n0.620937 0.787777 0.408714 Zn\n0.076025 0.866231 0.942256 Zn\n0.133769 0.076025 0.209793 Zn\n0.212223 0.620937 0.833159 Zn\n0.923975 0.133769 0.057744 Zn\n0.866231 0.923975 0.790207 Zn\n0.379063 0.212223 0.591286 Zn\n0.583059 0.144221 0.727281 Pt\n0.855779 0.583059 0.438838 Pt\n0.416941 0.855779 0.272719 Pt\n0.144221 0.416941 0.561162 Pt\n0.631761 0.399134 0.520671 O\n0.239618 0.701011 0.940629 O\n0.280600 0.925025 0.689544 O\n0.591056 0.280600 0.355575 O\n0.230886 0.391475 0.622361 O\n0.927554 0.779680 0.204127 O\n0.298989 0.239618 0.538607 O\n0.111091 0.631761 0.232628 O\n0.769114 0.608525 0.377639 O\n0.684302 0.660012 0.844695 O\n0.701011 0.760382 0.461393 O\n0.496864 0.177378 0.175871 O\n0.840199 0.842276 0.682476 O\n0.408944 0.719400 0.644425 O\n0.160393 0.315698 0.975710 O\n0.822622 0.998493 0.319486 O\n0.723426 0.927554 0.147873 O\n0.399134 0.878463 0.767372 O\n0.055081 0.435646 0.490726 O\n0.121537 0.888909 0.520671 O\n0.235481 0.591056 0.310456 O\n0.184683 0.160393 0.844695 O\n0.878463 0.111091 0.479329 O\n0.276574 0.072446 0.852127 O\n0.391475 0.769114 0.160588 O\n0.503136 0.822622 0.824129 O\n0.424447 0.276574 0.204127 O\n0.998493 0.679007 0.175871 O\n0.842276 0.159801 0.002077 O\n0.925025 0.235481 0.644425 O\n0.320993 0.496864 0.319486 O\n0.944919 0.564354 0.509274 O\n0.679007 0.503136 0.680514 O\n0.072446 0.220320 0.795873 O\n0.177378 0.001507 0.680514 O\n0.660012 0.815317 0.975710 O\n0.001507 0.320993 0.824129 O\n0.435646 0.944919 0.380565 O\n0.564354 0.055081 0.619435 O\n0.764519 0.408944 0.689544 O\n0.779680 0.575553 0.852127 O\n0.888909 0.368239 0.767372 O\n0.608525 0.230886 0.839412 O\n0.074975 0.764519 0.355575 O\n0.220320 0.424447 0.147873 O\n0.315698 0.339988 0.155305 O\n0.339988 0.184683 0.024290 O\n0.500000 0.500000 0.000000 O\n0.719400 0.074975 0.310456 O\n0.815317 0.839607 0.155305 O\n0.368239 0.600866 0.479329 O\n0.760382 0.298989 0.059371 O\n0.157724 0.840199 0.997923 O\n0.839607 0.684302 0.024290 O\n0.159801 0.157724 0.317524 O\n0.600866 0.121537 0.232628 O\n0.575553 0.723426 0.795873 O\n",
"nsites": 102,
"nelements": 5,
"elements": [
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"Y",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Y-Zn",
"density": 6.3934160253597785,
"density_atomic": 0.0657534720075025,
"volume": 1551.248882923806,
"volume_molar": 9.158665810548943,
"formula_full": "Ba17 Y16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Y16Zn8Pt4O57",
"formula_anonymous": "A4B8C16D17E57",
"energy": -755.3483836,
"energy_per_atom": -7.405376309803922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -716.1893836,
"band_gap": 2.2817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.497000Z",
"spacegroup": 87
},
{
"id": "mp-1096165",
"created_at": "2022-09-04T14:48:04.309566Z",
"structure_string": "Y2 Mg1 Cd1\n1.0\n-6.244110 6.405315 8.802854\n6.244110 -6.405315 8.802854\n6.244110 6.405315 -8.802854\nY Mg Cd\n2 1 1\ndirect\n0.260024 0.000000 0.260024 Y\n0.739976 0.000000 0.739976 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Y",
"density": 0.3708629673149333,
"density_atomic": 0.0028403081733197034,
"volume": 1408.297887382012,
"volume_molar": 212.0242027456276,
"formula_full": "Y2 Mg1 Cd1",
"formula_reduced": "Y2MgCd",
"formula_anonymous": "ABC2",
"energy": -6.69159209,
"energy_per_atom": -1.6728980225,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -6.69159209,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.879193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.470000Z",
"spacegroup": 71
},
{
"id": "mp-1245331",
"created_at": "2022-09-04T14:47:39.073353Z",
"structure_string": "Ti4 Pb28 N24\n1.0\n12.843257 0.000000 0.000000\n0.000000 7.331285 0.000000\n0.000000 0.000000 12.968643\nTi Pb N\n4 28 24\ndirect\n0.000000 0.835268 0.750000 Ti\n0.500000 0.664732 0.250000 Ti\n0.000000 0.164732 0.250000 Ti\n0.500000 0.335268 0.750000 Ti\n0.005011 0.768636 0.025411 Pb\n0.494989 0.731364 0.525411 Pb\n0.505011 0.731364 0.974589 Pb\n0.994989 0.768636 0.474589 Pb\n0.994989 0.231364 0.974589 Pb\n0.505011 0.268636 0.474589 Pb\n0.494989 0.268636 0.025411 Pb\n0.005011 0.231364 0.525411 Pb\n0.208478 0.822345 0.625140 Pb\n0.291523 0.677655 0.125140 Pb\n0.708477 0.677655 0.374860 Pb\n0.791523 0.822345 0.874860 Pb\n0.791523 0.177655 0.374860 Pb\n0.708477 0.322345 0.874860 Pb\n0.291523 0.322345 0.625140 Pb\n0.208478 0.177655 0.125140 Pb\n0.258045 0.527710 0.863535 Pb\n0.241955 0.972290 0.363535 Pb\n0.758045 0.972290 0.136465 Pb\n0.741955 0.527710 0.636465 Pb\n0.741955 0.472290 0.136465 Pb\n0.758045 0.027710 0.636465 Pb\n0.241955 0.027710 0.863535 Pb\n0.258045 0.472290 0.363535 Pb\n0.000000 0.431464 0.750000 Pb\n0.500000 0.068536 0.250000 Pb\n0.000000 0.568536 0.250000 Pb\n0.500000 0.931464 0.750000 Pb\n0.113329 0.667215 0.771348 N\n0.386671 0.832785 0.271348 N\n0.613329 0.832785 0.228652 N\n0.886671 0.667215 0.728652 N\n0.886671 0.332785 0.228652 N\n0.613329 0.167215 0.728652 N\n0.386671 0.167215 0.771348 N\n0.113329 0.332785 0.271348 N\n0.174973 0.712473 0.461938 N\n0.325027 0.787527 0.961938 N\n0.674973 0.787527 0.538062 N\n0.825027 0.712473 0.038062 N\n0.825027 0.287527 0.538062 N\n0.674973 0.212473 0.038062 N\n0.325027 0.212473 0.461938 N\n0.174973 0.287527 0.961938 N\n0.463599 0.455339 0.619210 N\n0.036401 0.044661 0.119210 N\n0.963599 0.044661 0.380790 N\n0.536401 0.455339 0.880790 N\n0.536401 0.544661 0.380790 N\n0.963599 0.955339 0.880790 N\n0.036401 0.955339 0.619210 N\n0.463599 0.544661 0.119210 N\n",
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"elements": [
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],
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"volume": 1221.0960069838022,
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"formula_full": "Ti4 Pb28 N24",
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"energy": -329.60840627,
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"updated_at": "2021-11-28T01:38:14.745000Z",
"spacegroup": 60
}
]
}