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{
"id": "mp-14088",
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{
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{
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"structure_string": "Pr2 Ge2 Au2\n1.0\n2.261654 -3.917299 0.000000\n2.261654 3.917299 0.000000\n0.000000 0.000000 7.911962\nPr Ge Au\n2 2 2\ndirect\n0.000000 0.000000 0.752145 Pr\n0.000000 0.000000 0.252145 Pr\n0.666667 0.333333 0.968362 Ge\n0.333333 0.666667 0.468362 Ge\n0.666667 0.333333 0.519493 Au\n0.333333 0.666667 0.019493 Au\n",
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},
{
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"structure_string": "Cs2 Tl1 Ga1 Cl6\n1.0\n0.000000 5.482672 5.482672\n5.482672 0.000000 5.482672\n5.482672 5.482672 0.000000\nCs Tl Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.780475 0.219525 0.219525 Cl\n0.219525 0.219525 0.780475 Cl\n0.219525 0.780475 0.780475 Cl\n0.219525 0.780475 0.219525 Cl\n0.780475 0.219525 0.780475 Cl\n0.780475 0.780475 0.219525 Cl\n",
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{
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"structure_string": "Y1 Cu7 O12\n1.0\n-3.656840 3.656840 3.656840\n3.656840 -3.656840 3.656840\n3.656840 3.656840 -3.656840\nY Cu O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.305693 0.831159 0.136852 O\n0.694307 0.168841 0.863148 O\n0.694307 0.831159 0.525466 O\n0.863148 0.694307 0.168841 O\n0.831159 0.136852 0.305693 O\n0.168841 0.474534 0.305693 O\n0.474534 0.305693 0.168841 O\n0.168841 0.863148 0.694307 O\n0.305693 0.168841 0.474534 O\n0.136852 0.305693 0.831159 O\n0.831159 0.525466 0.694307 O\n0.525466 0.694307 0.831159 O\n",
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{
"id": "mp-10973",
"created_at": "2022-09-04T14:47:16.765833Z",
"structure_string": "K8 Ga12 Cu4 Se24\n1.0\n5.605030 5.591690 0.000000\n-5.605030 5.591690 0.000000\n0.000000 2.801500 20.957169\nK Ga Cu Se\n8 12 4 24\ndirect\n0.777329 0.393105 0.419807 K\n0.236157 0.103938 0.580445 K\n0.103938 0.236157 0.080445 K\n0.763843 0.896062 0.419555 K\n0.393105 0.777329 0.919807 K\n0.222671 0.606895 0.580193 K\n0.896062 0.763843 0.919555 K\n0.606895 0.222671 0.080193 K\n0.154568 0.280983 0.879291 Ga\n0.845432 0.719017 0.120709 Ga\n0.719017 0.845432 0.620709 Ga\n0.346104 0.719886 0.119690 Ga\n0.280114 0.653896 0.380310 Ga\n0.653896 0.280114 0.880310 Ga\n0.719886 0.346104 0.619690 Ga\n0.557955 0.442045 0.250000 Ga\n0.442045 0.557955 0.750000 Ga\n0.068317 0.931683 0.250000 Ga\n0.280983 0.154568 0.379291 Ga\n0.931683 0.068317 0.750000 Ga\n0.064508 0.437830 0.249781 Cu\n0.562170 0.935492 0.250219 Cu\n0.935492 0.562170 0.750219 Cu\n0.437830 0.064508 0.749781 Cu\n0.332355 0.966186 0.180650 Se\n0.709726 0.112399 0.550735 Se\n0.112399 0.709726 0.050735 Se\n0.290274 0.887601 0.449265 Se\n0.442339 0.329374 0.680328 Se\n0.670626 0.557661 0.819672 Se\n0.557661 0.670626 0.319672 Se\n0.329374 0.442339 0.180328 Se\n0.385831 0.235983 0.949549 Se\n0.764017 0.614169 0.550451 Se\n0.614169 0.764017 0.050451 Se\n0.235983 0.385831 0.449549 Se\n0.167967 0.035465 0.817604 Se\n0.964535 0.832033 0.682396 Se\n0.832033 0.964535 0.182396 Se\n0.035465 0.167967 0.317604 Se\n0.033814 0.667645 0.319350 Se\n0.667645 0.033814 0.819350 Se\n0.966186 0.332355 0.680650 Se\n0.557329 0.172108 0.317631 Se\n0.827892 0.442671 0.182369 Se\n0.442671 0.827892 0.682369 Se\n0.172108 0.557329 0.817631 Se\n0.887601 0.290274 0.949265 Se\n",
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{
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{
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{
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"structure_string": "Ba2 Mn4 Bi4\n1.0\n4.567150 -0.000675 0.000001\n2.283295 2.326057 7.336268\n0.001387 -8.958805 -0.105592\nBa Mn Bi\n2 4 4\ndirect\n0.999998 0.999999 0.499979 Ba\n0.000032 0.999941 0.999999 Ba\n0.248413 0.503580 0.642813 Mn\n0.751603 0.496418 0.357251 Mn\n0.248402 0.503568 0.142662 Mn\n0.751591 0.496401 0.857284 Mn\n0.632663 0.735069 0.679453 Bi\n0.632637 0.735103 0.179433 Bi\n0.367306 0.265022 0.320603 Bi\n0.367355 0.264899 0.820522 Bi\n",
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"id": "mp-653763",
"created_at": "2022-09-04T14:43:21.242536Z",
"structure_string": "Si56 O112\n1.0\n7.008404 -11.402020 0.000000\n7.008404 11.402020 0.000000\n0.000000 0.000000 20.855891\nSi O\n56 112\ndirect\n0.548747 0.451253 0.308199 Si\n0.048747 0.951253 0.691801 Si\n0.558694 0.815079 0.936050 Si\n0.315079 0.058694 0.936050 Si\n0.221973 0.355614 0.184803 Si\n0.050488 0.949512 0.945864 Si\n0.528202 0.471798 0.818909 Si\n0.364050 0.864050 0.876316 Si\n0.028202 0.971798 0.181091 Si\n0.135950 0.635950 0.876316 Si\n0.971798 0.028202 0.818909 Si\n0.182843 0.431721 0.692872 Si\n0.355614 0.221973 0.815197 Si\n0.431721 0.182843 0.307128 Si\n0.278027 0.144386 0.184803 Si\n0.317157 0.068279 0.692872 Si\n0.471798 0.528202 0.181091 Si\n0.644386 0.778027 0.184803 Si\n0.134378 0.634378 0.723698 Si\n0.645125 0.780588 0.431007 Si\n0.855614 0.721973 0.184803 Si\n0.865622 0.365622 0.276302 Si\n0.068279 0.317157 0.307128 Si\n0.721973 0.855614 0.815197 Si\n0.815079 0.558694 0.063950 Si\n0.466456 0.533544 0.432177 Si\n0.682843 0.931721 0.307128 Si\n0.684921 0.941306 0.063950 Si\n0.219412 0.354875 0.431007 Si\n0.966456 0.033544 0.567823 Si\n0.550488 0.449512 0.054136 Si\n0.778027 0.644386 0.815197 Si\n0.144386 0.278027 0.815197 Si\n0.280588 0.145125 0.431007 Si\n0.941306 0.684921 0.936050 Si\n0.780588 0.645125 0.568993 Si\n0.951253 0.048747 0.308199 Si\n0.058694 0.315079 0.063950 Si\n0.931721 0.682843 0.692872 Si\n0.533544 0.466456 0.567823 Si\n0.441306 0.184921 0.063950 Si\n0.568279 0.817157 0.692872 Si\n0.817157 0.568279 0.307128 Si\n0.854875 0.719412 0.431007 Si\n0.864050 0.364050 0.123684 Si\n0.449512 0.550488 0.945864 Si\n0.354875 0.219412 0.568993 Si\n0.719412 0.854875 0.568993 Si\n0.634378 0.134378 0.276302 Si\n0.033544 0.966456 0.432177 Si\n0.635950 0.135950 0.123684 Si\n0.145125 0.280588 0.568993 Si\n0.365622 0.865622 0.723698 Si\n0.184921 0.441306 0.936050 Si\n0.949512 0.050488 0.054136 Si\n0.451253 0.548747 0.691801 Si\n0.360637 0.973166 0.690650 O\n0.648381 0.033414 0.090468 O\n0.495024 0.317509 0.301125 O\n0.522306 0.477694 0.125755 O\n0.250000 0.250000 0.576616 O\n0.001366 0.998634 0.748845 O\n0.995024 0.817509 0.698875 O\n0.526834 0.139363 0.309350 O\n0.973166 0.360637 0.309350 O\n0.336081 0.472528 0.175626 O\n0.472528 0.336081 0.824374 O\n0.163319 0.348742 0.880898 O\n0.501781 0.684293 0.955936 O\n0.888025 0.388025 0.199813 O\n0.750000 0.250000 0.112962 O\n0.026834 0.639363 0.690650 O\n0.362368 0.145848 0.373813 O\n0.148381 0.533414 0.909532 O\n0.651258 0.836681 0.880898 O\n0.663919 0.527472 0.824374 O\n0.998634 0.001366 0.251155 O\n0.867777 0.651829 0.245834 O\n0.157412 0.342588 0.500000 O\n0.498219 0.315707 0.044064 O\n0.639363 0.026834 0.309350 O\n0.473166 0.860637 0.690650 O\n0.637632 0.854152 0.626187 O\n0.386911 0.113089 0.000000 O\n0.651829 0.867777 0.754166 O\n0.315707 0.498219 0.955936 O\n0.476083 0.330529 0.572804 O\n0.815707 0.998219 0.044064 O\n0.477694 0.522306 0.874245 O\n0.860637 0.473166 0.309350 O\n0.351619 0.966586 0.909532 O\n0.145848 0.362368 0.626187 O\n0.632223 0.848171 0.245834 O\n0.682491 0.504976 0.301125 O\n0.851619 0.466586 0.090468 O\n0.348171 0.132223 0.245834 O\n0.984480 0.015520 0.376374 O\n0.354152 0.137632 0.626187 O\n0.842588 0.657412 0.500000 O\n0.023917 0.169471 0.572804 O\n0.976083 0.830529 0.427196 O\n0.027472 0.163919 0.824374 O\n0.862368 0.645848 0.626187 O\n0.000000 0.000000 0.500000 O\n0.501366 0.498634 0.251155 O\n0.484480 0.515520 0.623626 O\n0.139363 0.526834 0.690650 O\n0.684293 0.501781 0.044064 O\n0.854152 0.637632 0.373813 O\n0.250000 0.250000 0.196936 O\n0.317509 0.495024 0.698875 O\n0.250000 0.750000 0.711884 O\n0.250000 0.750000 0.887038 O\n0.966586 0.351619 0.090468 O\n0.645848 0.862368 0.373813 O\n0.663319 0.848742 0.119102 O\n0.498634 0.501366 0.748845 O\n0.830529 0.976083 0.572804 O\n0.750000 0.750000 0.196936 O\n0.504976 0.682491 0.698875 O\n0.367777 0.151829 0.754166 O\n0.515520 0.484480 0.376374 O\n0.250000 0.250000 0.803064 O\n0.466586 0.851619 0.909532 O\n0.527472 0.663919 0.175626 O\n0.500000 0.500000 0.500000 O\n0.342588 0.157412 0.500000 O\n0.000000 0.000000 0.000000 O\n0.336681 0.151258 0.880898 O\n0.750000 0.750000 0.576616 O\n0.836081 0.972528 0.824374 O\n0.004976 0.182491 0.301125 O\n0.137632 0.354152 0.373813 O\n0.169471 0.023917 0.427196 O\n0.886911 0.613089 0.000000 O\n0.848742 0.663319 0.880898 O\n0.750000 0.750000 0.423384 O\n0.613089 0.886911 0.000000 O\n0.848171 0.632223 0.754166 O\n0.836681 0.651258 0.119102 O\n0.151258 0.336681 0.119102 O\n0.817509 0.995024 0.301125 O\n0.972528 0.836081 0.175626 O\n0.022306 0.977694 0.874245 O\n0.132223 0.348171 0.754166 O\n0.250000 0.250000 0.423384 O\n0.033414 0.648381 0.909532 O\n0.151829 0.367777 0.245834 O\n0.182491 0.004976 0.698875 O\n0.001781 0.184293 0.044064 O\n0.015520 0.984480 0.623626 O\n0.111975 0.611975 0.800187 O\n0.388025 0.888025 0.800187 O\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.288116 O\n0.977694 0.022306 0.125755 O\n0.533414 0.148381 0.090468 O\n0.184293 0.001781 0.955936 O\n0.750000 0.750000 0.803064 O\n0.669471 0.523917 0.572804 O\n0.611975 0.111975 0.199813 O\n0.657412 0.842588 0.500000 O\n0.523917 0.669471 0.427196 O\n0.998219 0.815707 0.955936 O\n0.348742 0.163319 0.119102 O\n0.163919 0.027472 0.175626 O\n0.330529 0.476083 0.427196 O\n0.113089 0.386911 0.000000 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6762487191749467,
"density_atomic": 0.050402213585560886,
"volume": 3333.186938601607,
"volume_molar": 11.948167216459733,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1403.9671193,
"energy_per_atom": -8.356947138690476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.0231193,
"band_gap": 5.3421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.160000Z",
"spacegroup": 67
}
]
}