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{
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{
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},
{
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"structure_string": "Zr1 Ta1 C2\n1.0\n5.406154 -1.620786 0.000000\n5.406154 1.620786 0.000000\n4.920236 0.000000 2.764910\nZr Ta C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ta\n0.245048 0.245048 0.245048 C\n0.754952 0.754952 0.754952 C\n",
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{
"id": "mp-1227127",
"created_at": "2022-09-04T14:47:29.049123Z",
"structure_string": "Ca4 Mg4 Cd4\n1.0\n3.036416 -5.189912 0.000000\n3.036416 5.189912 0.000000\n0.000000 0.000000 10.103777\nCa Mg Cd\n4 4 4\ndirect\n0.667589 0.332411 0.313063 Ca\n0.334346 0.665654 0.194732 Ca\n0.334346 0.665654 0.805268 Ca\n0.667589 0.332411 0.686937 Ca\n0.164836 0.835164 0.500000 Mg\n0.336088 0.167731 0.000000 Mg\n0.832269 0.663912 0.000000 Mg\n0.831789 0.168211 0.000000 Mg\n0.001826 0.998174 0.247742 Cd\n0.001826 0.998174 0.752258 Cd\n0.658510 0.830958 0.500000 Cd\n0.169042 0.341490 0.500000 Cd\n",
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},
{
"id": "mp-1074080",
"created_at": "2022-09-04T14:47:28.979368Z",
"structure_string": "Mg8 Si14\n1.0\n4.089228 0.000000 0.000000\n0.000000 6.704654 0.000000\n0.000000 2.765843 14.108271\nMg Si\n8 14\ndirect\n0.000000 0.873366 0.009682 Mg\n0.500000 0.521584 0.502282 Mg\n0.000000 0.271960 0.662514 Mg\n0.000000 0.758243 0.343307 Mg\n0.500000 0.829498 0.175443 Mg\n0.500000 0.205621 0.846455 Mg\n0.000000 0.802684 0.582676 Mg\n0.000000 0.243958 0.417762 Mg\n0.500000 0.177941 0.040672 Si\n0.500000 0.687088 0.899131 Si\n0.000000 0.382676 0.971778 Si\n0.500000 0.524434 0.066328 Si\n0.500000 0.922049 0.439643 Si\n0.500000 0.124452 0.558525 Si\n0.000000 0.891623 0.815941 Si\n0.000000 0.134368 0.183445 Si\n0.500000 0.484231 0.311740 Si\n0.500000 0.560698 0.693586 Si\n0.000000 0.537321 0.803010 Si\n0.000000 0.514090 0.174387 Si\n0.500000 0.137243 0.286224 Si\n0.500000 0.918513 0.711867 Si\n",
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"density": 2.5227065840376968,
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"volume": 386.8044748659691,
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"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
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"spacegroup": 6
},
{
"id": "mp-1187885",
"created_at": "2022-09-04T14:47:55.503664Z",
"structure_string": "Yb2 Cd1 Ga1\n1.0\n0.000000 3.697982 3.697982\n3.697982 0.000000 3.697982\n3.697982 3.697982 0.000000\nYb Cd Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Yb2 Cd1 Ga1",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-1028592",
"created_at": "2022-09-04T14:48:00.416655Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.750155 -3.031358 0.000000\n1.750155 3.031358 0.000000\n0.000000 0.000000 39.599176\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.704034 Te\n0.333333 0.666667 0.047435 Te\n0.333333 0.666667 0.423443 Te\n0.333333 0.666667 0.140442 Te\n0.333333 0.666667 0.515857 Te\n0.000000 0.000000 0.611028 Te\n0.000000 0.000000 0.469641 Mo\n0.333333 0.666667 0.281799 Mo\n0.000000 0.000000 0.093926 W\n0.333333 0.666667 0.657552 W\n0.000000 0.000000 0.322659 Se\n0.000000 0.000000 0.240933 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.861162859310709,
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"volume": 420.1746885400059,
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"formula_full": "Te6 Mo2 W2 Se2",
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{
"id": "mp-1199985",
"created_at": "2022-09-04T14:47:28.996557Z",
"structure_string": "Pb14 Cl4 O16\n1.0\n20.136284 0.000000 0.000000\n0.000000 5.927975 0.000000\n0.000000 2.867816 6.705944\nPb Cl O\n14 4 16\ndirect\n0.995644 0.964097 0.344890 Pb\n0.495644 0.035903 0.655110 Pb\n0.034867 0.602618 0.050677 Pb\n0.534867 0.397382 0.949323 Pb\n0.866153 0.170381 0.998778 Pb\n0.366153 0.829619 0.001222 Pb\n0.863749 0.497450 0.348409 Pb\n0.363749 0.502550 0.651591 Pb\n0.146216 0.400369 0.490564 Pb\n0.646216 0.599631 0.509436 Pb\n0.163710 0.015340 0.181331 Pb\n0.663710 0.984660 0.818669 Pb\n0.225021 0.757727 0.798151 Pb\n0.725021 0.242273 0.201849 Pb\n0.063462 0.236453 0.820690 Cl\n0.563462 0.763547 0.179310 Cl\n0.932282 0.799194 0.672518 Cl\n0.432282 0.200806 0.327482 Cl\n0.074341 0.723285 0.314535 O\n0.574341 0.276715 0.685465 O\n0.076939 0.213754 0.300334 O\n0.576939 0.786246 0.699666 O\n0.936352 0.290142 0.200997 O\n0.436352 0.709858 0.799003 O\n0.936089 0.811369 0.175674 O\n0.436089 0.188631 0.824326 O\n0.305268 0.508698 0.911459 O\n0.805268 0.491302 0.088541 O\n0.288549 0.054764 0.769495 O\n0.788549 0.945236 0.230505 O\n0.161223 0.688152 0.042946 O\n0.661223 0.311848 0.957054 O\n0.193635 0.754090 0.521536 O\n0.693635 0.245910 0.478464 O\n",
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{
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"structure_string": "Sr8 Ga8 F40\n1.0\n-7.330498 7.330498 3.726648\n7.330498 -7.330498 3.726648\n7.330498 7.330498 -3.726648\nSr Ga F\n8 8 40\ndirect\n0.930826 0.204392 0.175804 Sr\n0.028589 0.755022 0.824196 Sr\n0.204392 0.028589 0.273567 Sr\n0.755022 0.930826 0.726433 Sr\n0.725103 0.410081 0.181068 Sr\n0.229012 0.544035 0.818932 Sr\n0.410081 0.229012 0.684977 Sr\n0.544035 0.725103 0.315023 Sr\n0.717268 0.717268 0.000000 Ga\n0.646989 0.164481 0.852041 Ga\n0.312440 0.794948 0.147959 Ga\n0.164481 0.312440 0.517492 Ga\n0.794948 0.646989 0.482508 Ga\n0.219169 0.219169 0.000000 Ga\n0.972057 0.472057 0.500000 Ga\n0.472057 0.972057 0.500000 Ga\n0.515086 0.904245 0.812476 F\n0.091769 0.702610 0.187524 F\n0.904245 0.091769 0.389160 F\n0.702610 0.515086 0.610840 F\n0.722034 0.222034 0.500000 F\n0.222034 0.722034 0.500000 F\n0.467528 0.467528 0.000000 F\n0.411345 0.069392 0.863176 F\n0.206216 0.548170 0.136824 F\n0.069392 0.206216 0.658046 F\n0.548170 0.411345 0.341954 F\n0.756263 0.244204 0.032662 F\n0.211542 0.723601 0.967338 F\n0.244204 0.211542 0.487941 F\n0.723601 0.756263 0.512059 F\n0.555605 0.905159 0.141786 F\n0.763373 0.413819 0.858214 F\n0.905159 0.763373 0.349554 F\n0.413819 0.555605 0.650446 F\n0.968172 0.968172 0.000000 F\n0.908355 0.362830 0.320984 F\n0.041847 0.587371 0.679016 F\n0.362830 0.041847 0.454476 F\n0.587371 0.908355 0.545524 F\n0.328763 0.161539 0.075932 F\n0.085607 0.252832 0.924068 F\n0.161539 0.085607 0.832776 F\n0.252832 0.328763 0.167224 F\n0.518791 0.089533 0.668830 F\n0.420704 0.849961 0.331170 F\n0.089533 0.420704 0.570742 F\n0.849961 0.518791 0.429258 F\n0.603716 0.768326 0.918453 F\n0.849873 0.685263 0.081547 F\n0.768326 0.849873 0.164610 F\n0.685263 0.603716 0.835390 F\n0.442901 0.055420 0.195695 F\n0.859725 0.247207 0.804305 F\n0.055420 0.859725 0.612519 F\n0.247207 0.442901 0.387481 F\n",
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{
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"structure_string": "Y8 Si12 Rh4\n1.0\n4.091675 -7.086989 0.000000\n4.091675 7.086989 0.000000\n0.000000 0.000000 7.972876\nY Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.007979 0.503989 0.250000 Y\n0.496011 0.503989 0.250000 Y\n0.503989 0.007979 0.750000 Y\n0.496011 0.992021 0.250000 Y\n0.503989 0.496011 0.750000 Y\n0.992021 0.496011 0.750000 Y\n0.166265 0.332530 0.999277 Si\n0.667470 0.833735 0.999277 Si\n0.166265 0.332530 0.500723 Si\n0.332530 0.166265 0.000723 Si\n0.166265 0.833735 0.999277 Si\n0.667470 0.833735 0.500723 Si\n0.833735 0.667470 0.000723 Si\n0.332530 0.166265 0.499277 Si\n0.166265 0.833735 0.500723 Si\n0.833735 0.667470 0.499277 Si\n0.833735 0.166265 0.000723 Si\n0.833735 0.166265 0.499277 Si\n0.333333 0.666667 0.986008 Rh\n0.333333 0.666667 0.513992 Rh\n0.666667 0.333333 0.013992 Rh\n0.666667 0.333333 0.486008 Rh\n",
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"id": "mp-7385",
"created_at": "2022-09-04T14:47:55.511216Z",
"structure_string": "K2 Be2 Pb1 F8\n1.0\n7.110817 -2.764085 0.000000\n7.110817 2.764085 0.000000\n6.036374 0.000000 4.665413\nK Be Pb F\n2 2 1 8\ndirect\n0.203229 0.203229 0.203229 K\n0.796771 0.796771 0.796771 K\n0.598207 0.598207 0.598207 Be\n0.401793 0.401793 0.401793 Be\n0.000000 0.000000 0.000000 Pb\n0.728286 0.262472 0.728286 F\n0.262472 0.728286 0.728286 F\n0.728286 0.728286 0.262472 F\n0.327444 0.327444 0.327444 F\n0.672556 0.672556 0.672556 F\n0.737528 0.271714 0.271714 F\n0.271714 0.271714 0.737528 F\n0.271714 0.737528 0.271714 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"K",
"Be",
"Pb",
"F"
],
"chemical_system": "Be-F-K-Pb",
"density": 4.123433042072873,
"density_atomic": 0.07088467708814558,
"volume": 183.39647627701558,
"volume_molar": 8.495687654062989,
"formula_full": "K2 Be2 Pb1 F8",
"formula_reduced": "K2Be2PbF8",
"formula_anonymous": "AB2C2D8",
"energy": -70.82122658,
"energy_per_atom": -5.44778666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.12522658,
"band_gap": 5.5671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.546000Z",
"spacegroup": 166
},
{
"id": "mp-554732",
"created_at": "2022-09-04T14:47:29.012679Z",
"structure_string": "Rb4 Sb4 S4 O16 F8\n1.0\n5.417474 0.000000 0.000000\n0.000000 9.760878 0.000000\n0.000000 0.000000 11.637458\nRb Sb S O F\n4 4 4 16 8\ndirect\n0.241734 0.515860 0.840584 Rb\n0.241734 0.015860 0.659416 Rb\n0.741734 0.984140 0.340584 Rb\n0.741734 0.484140 0.159416 Rb\n0.757296 0.828785 0.916450 Sb\n0.257296 0.671215 0.416450 Sb\n0.757296 0.328785 0.583550 Sb\n0.257296 0.171215 0.083550 Sb\n0.200761 0.798917 0.133709 S\n0.700761 0.201083 0.866291 S\n0.200761 0.298917 0.366291 S\n0.700761 0.701083 0.633709 S\n0.328718 0.701321 0.059394 O\n0.354579 0.418284 0.334994 O\n0.965500 0.354274 0.422391 O\n0.465500 0.145726 0.922391 O\n0.854579 0.581716 0.665006 O\n0.854579 0.081716 0.834994 O\n0.106167 0.227236 0.258748 O\n0.606167 0.272764 0.758748 O\n0.828718 0.298679 0.940606 O\n0.965500 0.854274 0.077609 O\n0.354579 0.918284 0.165006 O\n0.606167 0.772764 0.741252 O\n0.106167 0.727236 0.241252 O\n0.328718 0.201321 0.440606 O\n0.465500 0.645726 0.577609 O\n0.828718 0.798679 0.559394 O\n0.581663 0.679721 0.341177 F\n0.287384 0.372413 0.061166 F\n0.287384 0.872413 0.438834 F\n0.581663 0.179721 0.158823 F\n0.081663 0.320279 0.658823 F\n0.081663 0.820279 0.841177 F\n0.787384 0.627587 0.938834 F\n0.787384 0.127587 0.561166 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Rb",
"Sb",
"S",
"O",
"F"
],
"chemical_system": "F-O-Rb-S-Sb",
"density": 3.683708450454678,
"density_atomic": 0.05850037551713872,
"volume": 615.3806651968099,
"volume_molar": 10.294191629993396,
"formula_full": "Rb4 Sb4 S4 O16 F8",
"formula_reduced": "RbSbS(O2F)2",
"formula_anonymous": "ABCD2E4",
"energy": -213.86566472,
"energy_per_atom": -5.940712908888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.17766472,
"band_gap": 4.6031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.004000Z",
"spacegroup": 33
}
]
}