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{
"id": "mp-1196747",
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{
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"structure_string": "Ca4 V4 Si16 O60\n1.0\n9.920854 0.000000 0.000000\n0.000000 10.101301 0.000000\n0.000000 0.000000 13.684003\nCa V Si O\n4 4 16 60\ndirect\n0.862952 0.380677 0.750000 Ca\n0.362952 0.119323 0.750000 Ca\n0.137048 0.619323 0.250000 Ca\n0.637048 0.880677 0.250000 Ca\n0.022292 0.097342 0.750000 V\n0.522292 0.402658 0.750000 V\n0.977708 0.902658 0.250000 V\n0.477708 0.597342 0.250000 V\n0.676369 0.396672 0.966495 Si\n0.176369 0.103328 0.533505 Si\n0.323631 0.603328 0.466495 Si\n0.823631 0.896672 0.033505 Si\n0.323631 0.603328 0.033505 Si\n0.823631 0.896672 0.466495 Si\n0.676369 0.396672 0.533505 Si\n0.176369 0.103328 0.966495 Si\n0.887617 0.174863 0.960837 Si\n0.387617 0.325137 0.539163 Si\n0.112383 0.825137 0.460837 Si\n0.612383 0.674863 0.039163 Si\n0.112383 0.825137 0.039163 Si\n0.612383 0.674863 0.460837 Si\n0.887617 0.174863 0.539163 Si\n0.387617 0.325137 0.960837 Si\n0.665115 0.401561 0.846376 O\n0.165115 0.098439 0.653624 O\n0.334885 0.598439 0.346376 O\n0.834885 0.901561 0.153624 O\n0.334885 0.598439 0.153624 O\n0.834885 0.901561 0.346376 O\n0.665115 0.401561 0.653624 O\n0.165115 0.098439 0.846376 O\n0.912758 0.187431 0.842826 O\n0.412758 0.312569 0.657174 O\n0.087242 0.812569 0.342826 O\n0.587242 0.687431 0.157174 O\n0.087242 0.812569 0.157174 O\n0.587242 0.687431 0.342826 O\n0.912758 0.187431 0.657174 O\n0.412758 0.312569 0.842826 O\n0.799153 0.044428 0.989159 O\n0.299153 0.455572 0.510841 O\n0.200847 0.955572 0.489159 O\n0.700847 0.544428 0.010841 O\n0.200847 0.955572 0.010841 O\n0.700847 0.544428 0.489159 O\n0.799153 0.044428 0.510841 O\n0.299153 0.455572 0.989159 O\n0.536834 0.334971 0.011561 O\n0.036834 0.165029 0.488439 O\n0.463166 0.665029 0.511561 O\n0.963166 0.834971 0.988439 O\n0.463166 0.665029 0.988439 O\n0.963166 0.834971 0.511561 O\n0.536834 0.334971 0.488439 O\n0.036834 0.165029 0.011561 O\n0.807204 0.307248 0.995549 O\n0.307204 0.192752 0.504451 O\n0.192796 0.692752 0.495549 O\n0.692796 0.807248 0.004451 O\n0.192796 0.692752 0.004451 O\n0.692796 0.807248 0.495549 O\n0.807204 0.307248 0.504451 O\n0.307204 0.192752 0.995549 O\n0.969264 0.948054 0.750000 O\n0.469264 0.551946 0.750000 O\n0.030736 0.051946 0.250000 O\n0.530736 0.448054 0.250000 O\n0.937564 0.586835 0.830291 O\n0.437564 0.913165 0.669709 O\n0.062436 0.413165 0.330291 O\n0.562436 0.086835 0.169709 O\n0.062436 0.413165 0.169709 O\n0.562436 0.086835 0.330291 O\n0.937564 0.586835 0.669709 O\n0.437564 0.913165 0.830291 O\n0.593699 0.089434 0.750000 O\n0.093699 0.410566 0.750000 O\n0.406301 0.910566 0.250000 O\n0.906301 0.589434 0.250000 O\n0.957474 0.656270 0.750000 O\n0.457474 0.843730 0.750000 O\n0.042526 0.343730 0.250000 O\n0.542526 0.156270 0.250000 O\n",
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{
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"structure_string": "Hf4 Se16 Cl24\n1.0\n11.101618 0.000000 0.000000\n0.000000 11.101618 0.000000\n0.000000 0.000000 11.129247\nHf Se Cl\n4 16 24\ndirect\n0.750000 0.250000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.854792 0.145208 0.250000 Se\n0.354792 0.354792 0.750000 Se\n0.645208 0.645208 0.750000 Se\n0.145208 0.854792 0.250000 Se\n0.645208 0.354792 0.250000 Se\n0.145208 0.145208 0.750000 Se\n0.854792 0.854792 0.750000 Se\n0.354792 0.645208 0.250000 Se\n0.160265 0.660265 0.170938 Se\n0.839735 0.339735 0.170938 Se\n0.160265 0.339735 0.670938 Se\n0.839735 0.660265 0.670938 Se\n0.660265 0.160265 0.329062 Se\n0.339735 0.160265 0.829062 Se\n0.660265 0.839735 0.829062 Se\n0.339735 0.839735 0.329062 Se\n0.419179 0.695406 0.886347 Cl\n0.580821 0.304594 0.886347 Cl\n0.195406 0.080821 0.386347 Cl\n0.804594 0.919179 0.386347 Cl\n0.695406 0.419179 0.613653 Cl\n0.080821 0.195406 0.113653 Cl\n0.919179 0.804594 0.113653 Cl\n0.304594 0.580821 0.613653 Cl\n0.080821 0.804594 0.613653 Cl\n0.919179 0.195406 0.613653 Cl\n0.304594 0.419179 0.113653 Cl\n0.695406 0.580821 0.113653 Cl\n0.804594 0.080821 0.886347 Cl\n0.419179 0.304594 0.386347 Cl\n0.580821 0.695406 0.386347 Cl\n0.195406 0.919179 0.886347 Cl\n0.118267 0.618267 0.863210 Cl\n0.881733 0.381733 0.863210 Cl\n0.118267 0.381733 0.363210 Cl\n0.881733 0.618267 0.363210 Cl\n0.381733 0.881733 0.636790 Cl\n0.618267 0.881733 0.136790 Cl\n0.381733 0.118267 0.136790 Cl\n0.618267 0.118267 0.636790 Cl\n",
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"id": "mp-1364489",
"created_at": "2022-09-04T14:47:36.130050Z",
"structure_string": "Yb3 Bi14 Te24\n1.0\n8.295009 0.000000 0.000000\n-2.686208 7.893640 0.000000\n-2.666154 -4.014380 20.954895\nYb Bi Te\n3 14 24\ndirect\n0.171964 0.794670 0.044700 Yb\n0.971511 0.339069 0.201534 Yb\n0.773768 0.526725 0.923855 Yb\n0.482644 0.173535 0.388892 Bi\n0.511733 0.401510 0.118703 Bi\n0.847094 0.474347 0.713232 Bi\n0.860837 0.691275 0.434925 Bi\n0.536637 0.677360 0.280286 Bi\n0.175221 0.923653 0.254029 Bi\n0.732117 0.991233 0.086510 Bi\n0.629627 0.979021 0.886782 Bi\n0.171533 0.015381 0.774296 Bi\n0.887747 0.979986 0.633879 Bi\n0.525729 0.236083 0.575203 Bi\n0.989803 0.251088 0.431696 Bi\n0.192111 0.320621 0.949617 Bi\n0.346574 0.573959 0.751746 Bi\n0.791140 0.665521 0.163735 Te\n0.307797 0.667732 0.167370 Te\n0.102429 0.979865 0.501520 Te\n0.898019 0.411289 0.051190 Te\n0.262645 0.285010 0.293494 Te\n0.629612 0.998137 0.494306 Te\n0.830245 0.955681 0.324824 Te\n0.112050 0.103217 0.120505 Te\n0.459807 0.323925 0.836284 Te\n0.582042 0.088456 0.212733 Te\n0.628041 0.628149 0.632210 Te\n0.956151 0.327244 0.840956 Te\n0.176667 0.315345 0.667057 Te\n0.447416 0.455099 0.459479 Te\n0.251611 0.759157 0.376707 Te\n0.825411 0.455018 0.329669 Te\n0.912851 0.427624 0.543870 Te\n0.935930 0.938481 0.960979 Te\n0.466684 0.618573 0.997623 Te\n0.794564 0.775408 0.792384 Te\n0.600292 0.102645 0.708180 Te\n0.181345 0.821178 0.664135 Te\n0.251380 0.749608 0.873609 Te\n0.497552 0.131454 0.995633 Te\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Yb",
"Bi",
"Te"
],
"chemical_system": "Bi-Te-Yb",
"density": 7.875291344184356,
"density_atomic": 0.02988162355052601,
"volume": 1372.0807348594776,
"volume_molar": 20.153325169287836,
"formula_full": "Yb3 Bi14 Te24",
"formula_reduced": "Yb3(Bi7Te12)2",
"formula_anonymous": "A3B14C24",
"energy": -145.19909429,
"energy_per_atom": -3.5414413241463416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.07109429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.417000Z",
"spacegroup": 1
}
]
}