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{
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{
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{
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{
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"structure_string": "Ba1 Sr2 Ca1\n1.0\n0.000000 4.714125 4.714125\n4.714125 0.000000 4.714125\n4.714125 4.714125 0.000000\nBa Sr Ca\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n",
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{
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"structure_string": "Sr16 C4 N16\n1.0\n3.839092 0.000000 0.000000\n0.000000 12.359344 0.000000\n0.000000 0.000000 14.556281\nSr C N\n16 4 16\ndirect\n0.250000 0.113172 0.403542 Sr\n0.250000 0.406661 0.685506 Sr\n0.750000 0.660332 0.738441 Sr\n0.250000 0.613172 0.096458 Sr\n0.250000 0.906661 0.814494 Sr\n0.750000 0.160332 0.761559 Sr\n0.750000 0.593339 0.314494 Sr\n0.250000 0.625113 0.532216 Sr\n0.750000 0.874887 0.032216 Sr\n0.750000 0.386828 0.903542 Sr\n0.250000 0.339668 0.261559 Sr\n0.250000 0.839668 0.238441 Sr\n0.750000 0.093339 0.185506 Sr\n0.750000 0.374887 0.467784 Sr\n0.750000 0.886828 0.596458 Sr\n0.250000 0.125113 0.967784 Sr\n0.250000 0.149414 0.596686 C\n0.250000 0.649414 0.903314 C\n0.750000 0.350586 0.096686 C\n0.750000 0.850586 0.403314 C\n0.250000 0.055399 0.627904 N\n0.750000 0.514213 0.620688 N\n0.750000 0.014213 0.879312 N\n0.750000 0.444601 0.127904 N\n0.250000 0.985787 0.120688 N\n0.250000 0.280285 0.830769 N\n0.250000 0.555399 0.872096 N\n0.750000 0.758123 0.436910 N\n0.250000 0.741877 0.936910 N\n0.250000 0.241877 0.563090 N\n0.750000 0.719715 0.169231 N\n0.250000 0.485787 0.379312 N\n0.750000 0.258123 0.063090 N\n0.750000 0.219715 0.330769 N\n0.750000 0.944601 0.372096 N\n0.250000 0.780285 0.669231 N\n",
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{
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"structure_string": "Te4 S8 N8 Cl8\n1.0\n4.724240 10.211332 0.000000\n-4.724240 10.211332 0.000000\n0.000000 0.922032 7.704049\nTe S N Cl\n4 8 8 8\ndirect\n0.232565 0.567558 0.699535 Te\n0.432442 0.767435 0.800465 Te\n0.567558 0.232565 0.199535 Te\n0.767435 0.432442 0.300465 Te\n0.099822 0.310214 0.177224 S\n0.842876 0.994967 0.129386 S\n0.994967 0.842876 0.629386 S\n0.310214 0.099822 0.677224 S\n0.900178 0.689786 0.822776 S\n0.689786 0.900178 0.322776 S\n0.005033 0.157124 0.370614 S\n0.157124 0.005033 0.870614 S\n0.920775 0.450593 0.171108 N\n0.549407 0.079225 0.328892 N\n0.450593 0.920775 0.671108 N\n0.859416 0.839230 0.717790 N\n0.140584 0.160770 0.282210 N\n0.839230 0.859416 0.217790 N\n0.160770 0.140584 0.782210 N\n0.079225 0.549407 0.828892 N\n0.659691 0.271659 0.483494 Cl\n0.222232 0.471035 0.426746 Cl\n0.340309 0.728341 0.516506 Cl\n0.528965 0.777768 0.073254 Cl\n0.271659 0.659691 0.983494 Cl\n0.777768 0.528965 0.573254 Cl\n0.728341 0.340309 0.016506 Cl\n0.471035 0.222232 0.926746 Cl\n",
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{
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{
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{
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{
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{
"id": "mp-1193567",
"created_at": "2022-09-04T14:43:41.315360Z",
"structure_string": "Tb4 Mo4 Br4 O16\n1.0\n6.944810 0.000000 0.000000\n-0.349385 7.307881 0.000000\n-3.298713 -3.150218 10.120105\nTb Mo Br O\n4 4 4 16\ndirect\n0.643990 0.122136 0.730518 Tb\n0.356010 0.877864 0.269482 Tb\n0.392597 0.650996 0.768573 Tb\n0.607403 0.349004 0.231427 Tb\n0.734128 0.813779 0.133868 Mo\n0.265872 0.186221 0.866132 Mo\n0.775206 0.591786 0.629661 Mo\n0.224794 0.408214 0.370339 Mo\n0.258813 0.985409 0.517099 Br\n0.741187 0.014591 0.482901 Br\n0.195016 0.716467 0.981127 Br\n0.804984 0.283533 0.018873 Br\n0.670000 0.727980 0.959242 O\n0.330000 0.272020 0.040758 O\n0.003011 0.865668 0.206602 O\n0.996989 0.134332 0.793398 O\n0.625112 0.650522 0.201972 O\n0.374888 0.349478 0.798028 O\n0.392962 0.979223 0.818363 O\n0.607038 0.020777 0.181637 O\n0.043615 0.643773 0.675117 O\n0.956385 0.356227 0.324883 O\n0.708027 0.417788 0.702590 O\n0.291973 0.582212 0.297410 O\n0.675295 0.506299 0.453449 O\n0.324705 0.493701 0.546551 O\n0.657448 0.796086 0.700856 O\n0.342552 0.203914 0.299144 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Tb",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Mo-O-Tb",
"density": 5.156931842820571,
"density_atomic": 0.0545156478503214,
"volume": 513.6140008255433,
"volume_molar": 11.046627890279206,
"formula_full": "Tb4 Mo4 Br4 O16",
"formula_reduced": "TbMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -220.31993223,
"energy_per_atom": -7.868569008214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.38393223,
"band_gap": 1.8563,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016847,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.853000Z",
"spacegroup": 2
},
{
"id": "mp-680086",
"created_at": "2022-09-04T14:43:57.573347Z",
"structure_string": "Bi34 Ir3 Br37\n1.0\n-13.098924 0.000000 0.000000\n6.388044 11.551555 0.000000\n-0.035757 -0.261343 -17.388031\nBi Ir Br\n34 3 37\ndirect\n0.859532 0.022033 0.418685 Bi\n0.143483 0.145873 0.425896 Bi\n0.116863 0.981347 0.572190 Bi\n0.608591 0.143074 0.575453 Bi\n0.797668 0.278793 0.760543 Bi\n0.190686 0.531666 0.912583 Bi\n0.006260 0.149999 0.575201 Bi\n0.503138 0.212243 0.235584 Bi\n0.051436 0.187808 0.091628 Bi\n0.948195 0.811531 0.908785 Bi\n0.478447 0.196248 0.757237 Bi\n0.328192 0.551764 0.757023 Bi\n0.693868 0.211249 0.136908 Bi\n0.179754 0.669863 0.772874 Bi\n0.840760 0.876645 0.562269 Bi\n0.865331 0.047900 0.904737 Bi\n0.185556 0.133221 0.908786 Bi\n0.194505 0.709165 0.237186 Bi\n0.995631 0.868816 0.414485 Bi\n0.385858 0.851625 0.428789 Bi\n0.281883 0.485228 0.239994 Bi\n0.463279 0.611096 0.426042 Bi\n0.849223 0.462778 0.576025 Bi\n0.530801 0.385557 0.574828 Bi\n0.717144 0.519239 0.758297 Bi\n0.461680 0.636720 0.907295 Bi\n0.363618 0.800862 0.894586 Bi\n0.144929 0.540049 0.425557 Bi\n0.808236 0.455293 0.079765 Bi\n0.510694 0.805682 0.242635 Bi\n0.814588 0.867477 0.090610 Bi\n0.695398 0.470805 0.228643 Bi\n0.133676 0.949814 0.094974 Bi\n0.532857 0.330192 0.082464 Bi\n0.000556 0.000065 0.999861 Ir\n0.330992 0.666538 0.335266 Ir\n0.664469 0.331099 0.666644 Ir\n0.088177 0.735463 0.008546 Br\n0.352069 0.663394 0.108904 Br\n0.054613 0.476240 0.166965 Br\n0.926072 0.682538 0.665261 Br\n0.555227 0.571575 0.173366 Br\n0.737102 0.654243 0.994140 Br\n0.196222 0.145645 0.204929 Br\n0.722110 0.538188 0.468634 Br\n0.581638 0.600797 0.663404 Br\n0.873610 0.481729 0.866030 Br\n0.694225 0.773662 0.341558 Br\n0.919132 0.267765 0.991289 Br\n0.014799 0.409033 0.663738 Br\n0.455450 0.181722 0.466100 Br\n0.607686 0.011784 0.346614 Br\n0.273309 0.464497 0.533577 Br\n0.395389 0.986155 0.660900 Br\n0.605820 0.122649 0.862464 Br\n0.058337 0.207817 0.802822 Br\n0.947077 0.802241 0.201888 Br\n0.846991 0.062630 0.198004 Br\n0.227623 0.922706 0.339558 Br\n0.788285 0.842362 0.803063 Br\n0.986394 0.603537 0.339323 Br\n0.313360 0.247122 0.667544 Br\n0.537351 0.810327 0.536405 Br\n0.818019 0.263946 0.469826 Br\n0.519891 0.397741 0.865217 Br\n0.356394 0.089335 0.998948 Br\n0.652204 0.919644 0.003113 Br\n0.156313 0.937512 0.805755 Br\n0.271396 0.343922 0.011926 Br\n0.758587 0.067939 0.668405 Br\n0.184406 0.729064 0.534869 Br\n0.398703 0.386215 0.343013 Br\n0.078259 0.311601 0.336471 Br\n0.412183 0.946402 0.173545 Br\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"Br"
],
"chemical_system": "Bi-Br-Ir",
"density": 6.7142926339922635,
"density_atomic": 0.02812582312753697,
"volume": 2631.0341092755184,
"volume_molar": 21.41142939245729,
"formula_full": "Bi34 Ir3 Br37",
"formula_reduced": "Bi34Ir3Br37",
"formula_anonymous": "A3B34C37",
"energy": -272.89424266,
"energy_per_atom": -3.6877600359459457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.13624266,
"band_gap": 0.0040999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.751000Z",
"spacegroup": 1
}
]
}