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{
"id": "mp-1094444",
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{
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{
"id": "mp-729583",
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"structure_string": "Li8 W2 O10\n1.0\n5.157526 0.000000 0.000000\n-1.020412 5.087470 0.000000\n-1.586235 -2.868952 7.147265\nLi W O\n8 2 10\ndirect\n0.915491 0.605973 0.390649 Li\n0.581096 0.397055 0.098681 Li\n0.177557 0.801767 0.696116 Li\n0.500000 0.000000 0.000000 Li\n0.418904 0.602945 0.901319 Li\n0.822443 0.198233 0.303884 Li\n0.084509 0.394027 0.609351 Li\n0.000000 0.000000 0.500000 Li\n0.323690 0.216568 0.783717 W\n0.676310 0.783432 0.216283 W\n0.381557 0.897197 0.334941 O\n0.279748 0.511367 0.249318 O\n0.720252 0.488633 0.750682 O\n0.117398 0.081190 0.154629 O\n0.618443 0.102803 0.665059 O\n0.048026 0.742550 0.041559 O\n0.477970 0.331943 0.427990 O\n0.951974 0.257450 0.958441 O\n0.882602 0.918810 0.845371 O\n0.522030 0.668057 0.572010 O\n",
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{
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"structure_string": "Hg2 Te1 S1\n1.0\n7.440555 -2.243085 0.000000\n7.440555 2.243085 0.000000\n6.764337 0.000000 3.825837\nHg Te S\n2 1 1\ndirect\n0.991717 0.991717 0.991717 Hg\n0.507107 0.507107 0.507107 Hg\n0.376722 0.376722 0.376722 Te\n0.874454 0.874454 0.874454 S\n",
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{
"id": "mp-568083",
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{
"id": "mp-672314",
"created_at": "2022-09-04T14:39:10.410286Z",
"structure_string": "Mg12 In4\n1.0\n7.240257 -4.174644 0.000000\n7.240257 4.174644 0.000000\n4.833209 0.000000 6.818289\nMg In\n12 4\ndirect\n0.430342 0.818436 0.430342 Mg\n0.569658 0.181564 0.569658 Mg\n0.063280 0.682457 0.063280 Mg\n0.430342 0.430342 0.818436 Mg\n0.818436 0.430342 0.430342 Mg\n0.682457 0.063280 0.063280 Mg\n0.936720 0.936720 0.317543 Mg\n0.181564 0.569658 0.569658 Mg\n0.569658 0.569658 0.181564 Mg\n0.063280 0.063280 0.682457 Mg\n0.317543 0.936720 0.936720 Mg\n0.936720 0.317543 0.936720 Mg\n0.816422 0.816422 0.816422 In\n0.326225 0.326225 0.326225 In\n0.673775 0.673775 0.673775 In\n0.183578 0.183578 0.183578 In\n",
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{
"id": "mp-781623",
"created_at": "2022-09-04T14:39:10.267712Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.287823 0.000000 0.000000\n2.323350 5.291010 0.000000\n0.261949 0.176713 22.100697\nLi Mn B O\n5 10 10 30\ndirect\n0.384205 0.051947 0.387634 Li\n0.021127 0.146446 0.812155 Li\n0.985717 0.851094 0.188371 Li\n0.579596 0.652720 0.988471 Li\n0.617343 0.947353 0.612651 Li\n0.521736 0.133174 0.878812 Mn\n0.272074 0.277514 0.523540 Mn\n0.877557 0.066153 0.322250 Mn\n0.328559 0.523689 0.278861 Mn\n0.928936 0.322573 0.077640 Mn\n0.075196 0.668327 0.921177 Mn\n0.672291 0.477678 0.723042 Mn\n0.123214 0.934597 0.678273 Mn\n0.724384 0.723644 0.477207 Mn\n0.478065 0.867250 0.122955 Mn\n0.576217 0.000730 0.747804 B\n0.223658 0.398092 0.654342 B\n0.825798 0.194229 0.450677 B\n0.376564 0.403023 0.145954 B\n0.971628 0.204235 0.944448 B\n0.023840 0.799650 0.052452 B\n0.627674 0.596970 0.856363 B\n0.173708 0.805980 0.549617 B\n0.775263 0.602718 0.346087 B\n0.423983 0.997624 0.252184 B\n0.003834 0.122423 0.401949 O\n0.402981 0.057439 0.796042 O\n0.479802 0.121372 0.301750 O\n0.027115 0.301026 0.668225 O\n0.606901 0.118864 0.457661 O\n0.174323 0.295977 0.932624 O\n0.801269 0.068339 0.743371 O\n0.351851 0.227498 0.105086 O\n0.945759 0.042555 0.898658 O\n0.401542 0.313461 0.606299 O\n0.203050 0.487814 0.193563 O\n0.796215 0.284695 0.991549 O\n0.251171 0.571446 0.694908 O\n0.876350 0.337991 0.495032 O\n0.419238 0.515216 0.867080 O\n0.573466 0.500895 0.131306 O\n0.130022 0.655746 0.505394 O\n0.750637 0.427891 0.305241 O\n0.195822 0.742313 0.003418 O\n0.803464 0.514286 0.808820 O\n0.597373 0.687276 0.393070 O\n0.077962 0.924022 0.102320 O\n0.664207 0.749283 0.902506 O\n0.196691 0.935351 0.256415 O\n0.799343 0.732229 0.057164 O\n0.390889 0.886996 0.541950 O\n0.973076 0.699892 0.332405 O\n0.524473 0.876109 0.697517 O\n0.602283 0.931472 0.203906 O\n0.997072 0.877485 0.598059 O\n",
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{
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"structure_string": "Li2 V4 O10\n1.0\n3.622195 0.000000 0.000000\n0.000000 4.727432 0.000000\n0.000000 0.000000 11.489182\nLi O V\n2 10 4\ndirect\n0.250001 0.715201 0.750000 Li\n0.749999 0.284799 0.250000 Li\n0.749999 0.451438 0.881092 O\n0.250001 0.031883 0.250000 O\n0.250001 0.548560 0.118907 O\n0.749999 0.968118 0.750000 O\n0.250001 0.548560 0.381093 O\n0.749999 0.451438 0.618907 O\n0.749999 0.024443 0.072764 O\n0.749999 0.024443 0.427236 O\n0.250001 0.975558 0.927236 O\n0.250001 0.975558 0.572764 O\n0.749999 0.107534 0.900687 V\n0.250001 0.892467 0.099313 V\n0.749999 0.107534 0.599313 V\n0.250001 0.892467 0.400687 V\n",
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{
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{
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{
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"structure_string": "Er4 Ga18 Co6\n1.0\n3.678071 -6.344381 0.000000\n3.678071 6.344381 0.000000\n0.000000 0.000000 9.357876\nEr Ga Co\n4 18 6\ndirect\n0.502964 0.831166 0.750000 Er\n0.497036 0.168834 0.250000 Er\n0.168834 0.497036 0.250000 Er\n0.831166 0.502964 0.750000 Er\n0.163367 0.948357 0.750000 Ga\n0.836633 0.051643 0.250000 Ga\n0.051643 0.836633 0.250000 Ga\n0.948357 0.163367 0.750000 Ga\n0.620392 0.620392 0.250000 Ga\n0.379608 0.379608 0.750000 Ga\n0.166700 0.166700 0.059099 Ga\n0.833300 0.833300 0.559099 Ga\n0.833300 0.833300 0.940901 Ga\n0.166700 0.166700 0.440901 Ga\n0.499497 0.834297 0.073262 Ga\n0.500503 0.165703 0.573262 Ga\n0.165703 0.500503 0.926738 Ga\n0.834297 0.499497 0.426738 Ga\n0.500503 0.165703 0.926738 Ga\n0.499497 0.834297 0.426738 Ga\n0.834297 0.499497 0.073262 Ga\n0.165703 0.500503 0.573262 Ga\n0.171186 0.828814 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.828814 0.171186 0.500000 Co\n0.828814 0.171186 0.000000 Co\n0.171186 0.828814 0.500000 Co\n",
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"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}