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{
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{
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{
"id": "mp-553878",
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"structure_string": "Th4 V16 O48\n1.0\n8.722696 0.000000 0.000000\n0.000000 8.722696 0.000000\n-4.361348 -4.361348 14.737751\nTh V O\n4 16 48\ndirect\n0.000442 0.500442 0.000883 Th\n0.750442 0.750442 0.500883 Th\n0.249558 0.249558 0.499117 Th\n0.499558 0.999558 0.999117 Th\n0.031100 0.535354 0.350315 V\n0.568483 0.567322 0.850779 V\n0.930785 0.935040 0.149685 V\n0.432678 0.717704 0.149221 V\n0.681517 0.182678 0.649221 V\n0.282296 0.283457 0.850779 V\n0.716543 0.431517 0.149221 V\n0.967704 0.466543 0.649221 V\n0.064960 0.781100 0.850315 V\n0.319215 0.814960 0.350315 V\n0.533457 0.318483 0.350779 V\n0.817322 0.032296 0.350779 V\n0.218900 0.214646 0.149685 V\n0.785354 0.069215 0.850315 V\n0.185040 0.968900 0.649685 V\n0.464646 0.680785 0.649685 V\n0.775779 0.969150 0.070805 O\n0.058343 0.620923 0.751181 O\n0.870923 0.442838 0.251181 O\n0.247927 0.879735 0.890674 O\n0.615157 0.249913 0.109065 O\n0.295026 0.101655 0.070805 O\n0.634843 0.500087 0.390935 O\n0.451040 0.288864 0.428435 O\n0.087828 0.087828 0.175656 O\n0.585404 0.585404 0.170809 O\n0.499913 0.243908 0.609065 O\n0.379077 0.307162 0.248819 O\n0.954974 0.648345 0.429195 O\n0.711136 0.022605 0.571565 O\n0.977395 0.139571 0.428435 O\n0.337828 0.837828 0.675656 O\n0.557162 0.619742 0.748819 O\n0.030850 0.704974 0.929195 O\n0.493908 0.859152 0.109065 O\n0.219150 0.045026 0.570805 O\n0.474221 0.780850 0.429195 O\n0.607253 0.739061 0.609326 O\n0.162172 0.662172 0.324344 O\n0.898345 0.224221 0.929195 O\n0.989061 0.752073 0.109326 O\n0.538864 0.727395 0.928435 O\n0.002073 0.870265 0.609326 O\n0.260939 0.997927 0.390674 O\n0.109152 0.365157 0.609065 O\n0.835404 0.335404 0.670809 O\n0.351655 0.525779 0.570805 O\n0.869742 0.941657 0.248819 O\n0.798960 0.461136 0.071565 O\n0.664596 0.164596 0.329191 O\n0.120265 0.357253 0.109326 O\n0.414596 0.414596 0.829191 O\n0.191657 0.129077 0.748819 O\n0.750087 0.506092 0.890935 O\n0.756092 0.890848 0.390935 O\n0.692838 0.130258 0.751181 O\n0.272605 0.610429 0.071565 O\n0.642747 0.010939 0.890674 O\n0.140848 0.384843 0.890935 O\n0.380258 0.808343 0.251181 O\n0.912172 0.912172 0.824344 O\n0.389571 0.201040 0.928435 O\n0.129735 0.392747 0.390674 O\n0.860429 0.548960 0.571565 O\n",
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"volume": 1121.328055872083,
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"updated_at": "2021-11-28T01:37:00.763000Z",
"spacegroup": 88
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{
"id": "mp-769595",
"created_at": "2022-09-04T14:45:29.288874Z",
"structure_string": "Li8 V2 Cr6 O16\n1.0\n5.147560 0.000000 0.000000\n-1.740127 -5.691955 0.000000\n-1.732892 0.485639 -10.130510\nLi V Cr O\n8 2 6 16\ndirect\n0.499987 0.250315 0.248896 Li\n0.502038 0.251503 0.750648 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.497962 0.748497 0.249352 Li\n0.500013 0.749685 0.751104 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.999750 0.122502 0.376378 V\n0.000250 0.877498 0.623622 V\n0.999800 0.125892 0.874857 Cr\n0.000200 0.874108 0.125143 Cr\n0.000297 0.626074 0.875071 Cr\n0.999616 0.622060 0.374443 Cr\n0.999703 0.373926 0.124929 Cr\n0.000384 0.377940 0.625557 Cr\n0.774582 0.066753 0.189536 O\n0.772739 0.072466 0.689895 O\n0.224916 0.181561 0.060649 O\n0.231660 0.187091 0.562249 O\n0.775084 0.818439 0.939351 O\n0.225418 0.933247 0.810464 O\n0.768340 0.812909 0.437751 O\n0.227261 0.927534 0.310105 O\n0.774656 0.566673 0.189004 O\n0.224675 0.681190 0.060350 O\n0.775135 0.570247 0.689568 O\n0.227695 0.681046 0.558815 O\n0.775325 0.318810 0.939650 O\n0.225344 0.433327 0.810996 O\n0.772305 0.318954 0.441185 O\n0.224865 0.429753 0.310432 O\n",
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"formula_full": "Li8 V2 Cr6 O16",
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{
"id": "mp-1208437",
"created_at": "2022-09-04T14:45:29.304804Z",
"structure_string": "Tb10 Si6 O26\n1.0\n4.755452 -8.236684 0.000000\n4.755452 8.236684 0.000000\n0.000000 0.000000 6.839906\nTb Si O\n10 6 26\ndirect\n0.766071 0.998633 0.750000 Tb\n0.233929 0.001367 0.250000 Tb\n0.232561 0.233929 0.750000 Tb\n0.767439 0.766071 0.250000 Tb\n0.001367 0.767439 0.750000 Tb\n0.998633 0.232561 0.250000 Tb\n0.666667 0.333333 0.003564 Tb\n0.333333 0.666667 0.996436 Tb\n0.333333 0.666667 0.503564 Tb\n0.666667 0.333333 0.496436 Tb\n0.972873 0.371521 0.750000 Si\n0.027127 0.628479 0.250000 Si\n0.398647 0.027127 0.750000 Si\n0.601353 0.972873 0.250000 Si\n0.628479 0.601353 0.750000 Si\n0.371521 0.398647 0.250000 Si\n0.510699 0.680138 0.750000 O\n0.489301 0.319862 0.250000 O\n0.169439 0.489301 0.750000 O\n0.830561 0.510699 0.250000 O\n0.319862 0.830561 0.750000 O\n0.680138 0.169439 0.250000 O\n0.910551 0.248176 0.939546 O\n0.089449 0.751824 0.060454 O\n0.337625 0.089449 0.939546 O\n0.089449 0.751824 0.439546 O\n0.662375 0.910551 0.060454 O\n0.910551 0.248176 0.560454 O\n0.751824 0.662375 0.939546 O\n0.662375 0.910551 0.439546 O\n0.248176 0.337625 0.060454 O\n0.337625 0.089449 0.560454 O\n0.248176 0.337625 0.439546 O\n0.751824 0.662375 0.560454 O\n0.871820 0.470728 0.750000 O\n0.128180 0.529272 0.250000 O\n0.598908 0.128180 0.750000 O\n0.401092 0.871820 0.250000 O\n0.529272 0.401092 0.750000 O\n0.470728 0.598908 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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{
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"nsites": 36,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.074202583438425,
"density_atomic": 0.054255152397294185,
"volume": 663.5314511031655,
"volume_molar": 11.099666103417555,
"formula_full": "Rb8 Si8 O20",
"formula_reduced": "Rb2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -254.22700579,
"energy_per_atom": -7.061861271944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -240.48700579,
"band_gap": 4.0041,
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"is_magnetic": false,
"total_magnetization": 0.0008969,
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"updated_at": "2021-11-28T01:36:58.826000Z",
"spacegroup": 15
},
{
"id": "mp-569136",
"created_at": "2022-09-04T14:45:28.987359Z",
"structure_string": "K6 Cu22 Te32\n1.0\n-3.489869 9.860318 11.936307\n3.489869 -9.860318 11.936307\n3.489869 9.860318 -11.936307\nK Cu Te\n6 22 32\ndirect\n0.402241 0.822945 0.725186 K\n0.097759 0.822945 0.420704 K\n0.000000 0.500000 0.500000 K\n0.597759 0.177055 0.274814 K\n0.500000 0.000000 0.500000 K\n0.902241 0.177055 0.579296 K\n0.476380 0.385984 0.683918 Cu\n0.797934 0.707538 0.683918 Cu\n0.987434 0.904477 0.706202 Cu\n0.702066 0.385984 0.909604 Cu\n0.750000 0.898818 0.148818 Cu\n0.801725 0.095523 0.082956 Cu\n0.012566 0.095523 0.293798 Cu\n0.512566 0.218768 0.917044 Cu\n0.297934 0.614016 0.090396 Cu\n0.698275 0.781232 0.293798 Cu\n0.976380 0.292462 0.090396 Cu\n0.202066 0.292462 0.316082 Cu\n0.250000 0.101182 0.851182 Cu\n0.301725 0.218768 0.706202 Cu\n0.856294 0.356294 0.000000 Cu\n0.487434 0.781232 0.082956 Cu\n0.523620 0.614016 0.316082 Cu\n0.643706 0.643706 0.500000 Cu\n0.198275 0.904477 0.917044 Cu\n0.023620 0.707538 0.909604 Cu\n0.356294 0.356294 0.500000 Cu\n0.143706 0.643706 0.000000 Cu\n0.735660 0.045263 0.661606 Te\n0.883656 0.574054 0.338394 Te\n0.151671 0.321187 0.794861 Te\n0.641693 0.349803 0.708110 Te\n0.473674 0.678813 0.830484 Te\n0.347645 0.353458 0.201103 Te\n0.858307 0.566417 0.708110 Te\n0.848329 0.678813 0.205139 Te\n0.358307 0.650197 0.291890 Te\n0.764340 0.425946 0.309603 Te\n0.141693 0.433583 0.291890 Te\n0.383656 0.045263 0.309603 Te\n0.350293 0.054261 0.703968 Te\n0.651671 0.856810 0.830484 Te\n0.847645 0.646542 0.994187 Te\n0.425682 0.500000 0.925682 Te\n0.649707 0.945739 0.296032 Te\n0.574318 0.500000 0.074318 Te\n0.116344 0.425946 0.661606 Te\n0.348329 0.143190 0.169516 Te\n0.152355 0.353458 0.005813 Te\n0.652355 0.646542 0.798897 Te\n0.850293 0.146324 0.296032 Te\n0.925682 0.000000 0.925682 Te\n0.526326 0.321187 0.169516 Te\n0.149707 0.853676 0.703968 Te\n0.026326 0.856810 0.205139 Te\n0.973674 0.143190 0.794861 Te\n0.616344 0.954737 0.690397 Te\n0.264340 0.954737 0.338394 Te\n0.074318 0.000000 0.074318 Te\n0.235660 0.574054 0.690397 Te\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"Cu",
"Te"
],
"chemical_system": "Cu-K-Te",
"density": 5.77691849606369,
"density_atomic": 0.03651919808104494,
"volume": 1642.9714548179695,
"volume_molar": 16.490342275959655,
"formula_full": "K6 Cu22 Te32",
"formula_reduced": "K3Cu11Te16",
"formula_anonymous": "A3B11C16",
"energy": -224.47706582,
"energy_per_atom": -3.7412844303333332,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -210.97306582,
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"total_magnetization": 0.002011,
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"updated_at": "2021-11-28T01:36:59.469000Z",
"spacegroup": 74
}
]
}