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{
"id": "mp-1247074",
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{
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},
{
"id": "mp-1191862",
"created_at": "2022-09-04T14:47:55.960956Z",
"structure_string": "Ca4 Zn6 Sn12\n1.0\n3.197427 -13.653551 0.000000\n3.197427 13.653551 0.000000\n0.000000 0.000000 6.393270\nCa Zn Sn\n4 6 12\ndirect\n0.401441 0.598559 0.750000 Ca\n0.598559 0.401441 0.250000 Ca\n0.097087 0.902913 0.750000 Ca\n0.902913 0.097087 0.250000 Ca\n0.719011 0.719011 0.000000 Zn\n0.719011 0.719011 0.500000 Zn\n0.280989 0.280989 0.000000 Zn\n0.280989 0.280989 0.500000 Zn\n0.850566 0.149434 0.750000 Zn\n0.149434 0.850566 0.250000 Zn\n0.465434 0.072154 0.980649 Sn\n0.072154 0.465434 0.019351 Sn\n0.465434 0.072154 0.519351 Sn\n0.072154 0.465434 0.480649 Sn\n0.534566 0.927846 0.019351 Sn\n0.927846 0.534566 0.980649 Sn\n0.534566 0.927846 0.480649 Sn\n0.927846 0.534566 0.519351 Sn\n0.948057 0.051943 0.750000 Sn\n0.051943 0.948057 0.250000 Sn\n0.569466 0.430534 0.750000 Sn\n0.430534 0.569466 0.250000 Sn\n",
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"spacegroup": 63
},
{
"id": "mp-673663",
"created_at": "2022-09-04T14:46:07.003117Z",
"structure_string": "Cu2 Ge4 P6\n1.0\n1.880651 12.283470 0.000000\n-1.880651 12.283470 0.000000\n0.000000 0.513859 6.590277\nCu Ge P\n2 4 6\ndirect\n0.635946 0.635946 0.120730 Cu\n0.748994 0.748994 0.752078 Cu\n0.124959 0.124959 0.625973 Ge\n0.370563 0.370563 0.879192 Ge\n0.248006 0.248006 0.239320 Ge\n0.872960 0.872960 0.369862 Ge\n0.655453 0.655453 0.790323 P\n0.275449 0.275449 0.895980 P\n0.151469 0.151469 0.280342 P\n0.914814 0.914814 0.027683 P\n0.777055 0.777055 0.422427 P\n0.411831 0.411831 0.533589 P\n",
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"formula_full": "Cu2 Ge4 P6",
"formula_reduced": "CuGe2P3",
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"energy": -58.20937226000001,
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"spacegroup": 8
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{
"id": "mp-1196886",
"created_at": "2022-09-04T14:46:05.432892Z",
"structure_string": "Ho20 Ga12\n1.0\n7.596942 0.000000 0.000000\n0.000000 7.596942 0.000000\n0.000000 0.000000 14.069006\nHo Ga\n20 12\ndirect\n0.000000 0.500000 0.762298 Ho\n0.000000 0.500000 0.262298 Ho\n0.500000 0.000000 0.237702 Ho\n0.500000 0.000000 0.737702 Ho\n0.675666 0.662460 0.602138 Ho\n0.675666 0.337540 0.102138 Ho\n0.824334 0.837540 0.397862 Ho\n0.175666 0.837540 0.897862 Ho\n0.324334 0.337540 0.602138 Ho\n0.324334 0.662460 0.102138 Ho\n0.175666 0.162460 0.397862 Ho\n0.824334 0.162460 0.897862 Ho\n0.662460 0.324334 0.397862 Ho\n0.337540 0.324334 0.897862 Ho\n0.162460 0.824334 0.602138 Ho\n0.837540 0.824334 0.102138 Ho\n0.337540 0.675666 0.397862 Ho\n0.662460 0.675666 0.897862 Ho\n0.837540 0.175666 0.602138 Ho\n0.162460 0.175666 0.102138 Ho\n0.000000 0.500000 0.496013 Ga\n0.000000 0.500000 0.996013 Ga\n0.500000 0.000000 0.503987 Ga\n0.500000 0.000000 0.003987 Ga\n0.877219 0.877219 0.750000 Ga\n0.877219 0.122781 0.250000 Ga\n0.622781 0.622781 0.250000 Ga\n0.377219 0.622781 0.750000 Ga\n0.122781 0.122781 0.750000 Ga\n0.122781 0.877219 0.250000 Ga\n0.377219 0.377219 0.250000 Ga\n0.622781 0.377219 0.750000 Ga\n",
"nsites": 32,
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"elements": [
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"density": 8.456939704110898,
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"volume": 811.9719682151067,
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"formula_full": "Ho20 Ga12",
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"energy": -143.70452723,
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"updated_at": "2021-11-28T01:37:20.793000Z",
"spacegroup": 130
},
{
"id": "mp-541819",
"created_at": "2022-09-04T14:45:55.277134Z",
"structure_string": "Rb4 Hg2 B18 Se18\n1.0\n9.974288 0.000000 0.000000\n-4.761786 9.639108 0.000000\n-0.124615 -2.284697 11.084736\nRb Hg B Se\n4 2 18 18\ndirect\n0.791542 0.174355 0.001590 Rb\n0.208458 0.825645 0.998410 Rb\n0.175505 0.344155 0.504242 Rb\n0.824495 0.655845 0.495758 Rb\n0.325260 0.318493 0.074700 Hg\n0.674740 0.681507 0.925300 Hg\n0.515708 0.163287 0.551780 B\n0.484292 0.836713 0.448220 B\n0.662111 0.120013 0.586389 B\n0.337889 0.879987 0.413611 B\n0.486065 0.042111 0.647951 B\n0.513935 0.957889 0.352049 B\n0.339070 0.008273 0.538580 B\n0.660930 0.991727 0.461420 B\n0.423541 0.064044 0.406341 B\n0.576459 0.935956 0.593659 B\n0.621218 0.132027 0.436149 B\n0.378782 0.867973 0.563851 B\n0.751159 0.414860 0.713996 B\n0.248841 0.585140 0.286004 B\n0.251382 0.086821 0.779549 B\n0.748618 0.913179 0.220451 B\n0.569964 0.284423 0.260696 B\n0.430036 0.715577 0.739304 B\n0.556392 0.362405 0.626819 Se\n0.443608 0.637595 0.373181 Se\n0.838893 0.279767 0.694249 Se\n0.161107 0.720233 0.305751 Se\n0.447349 0.094696 0.819328 Se\n0.552651 0.905304 0.180672 Se\n0.163350 0.028547 0.609554 Se\n0.836650 0.971453 0.390446 Se\n0.363249 0.157044 0.290129 Se\n0.636751 0.842956 0.709871 Se\n0.743956 0.287227 0.347927 Se\n0.256044 0.712773 0.652073 Se\n0.868914 0.601250 0.813924 Se\n0.131086 0.398750 0.186076 Se\n0.129910 0.121801 0.900960 Se\n0.870090 0.878199 0.099040 Se\n0.607965 0.406782 0.144532 Se\n0.392035 0.593218 0.855468 Se\n",
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"formula_full": "Rb4 Hg2 B18 Se18",
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{
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"structure_string": "K3 U1 F6\n1.0\n-3.676361 3.676361 4.693622\n3.676361 -3.676361 4.693622\n3.676361 3.676361 -4.693622\nK U F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 U\n0.000000 0.307066 0.307066 F\n0.000000 0.692934 0.692934 F\n0.307066 0.000000 0.307066 F\n0.692934 0.000000 0.692934 F\n0.239033 0.239033 0.000000 F\n0.760967 0.760967 0.000000 F\n",
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{
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{
"id": "mp-1086668",
"created_at": "2022-09-04T14:41:21.652539Z",
"structure_string": "La2 Sn4 Rh2\n1.0\n2.297334 -9.448597 0.000000\n2.297334 9.448597 0.000000\n0.000000 0.000000 4.676268\nLa Sn Rh\n2 4 2\ndirect\n0.890509 0.109491 0.250000 La\n0.109491 0.890509 0.750000 La\n0.544257 0.455743 0.250000 Sn\n0.455743 0.544257 0.750000 Sn\n0.251601 0.748399 0.250000 Sn\n0.748399 0.251601 0.750000 Sn\n0.679861 0.320139 0.250000 Rh\n0.320139 0.679861 0.750000 Rh\n",
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"formula_full": "La2 Sn4 Rh2",
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{
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"structure_string": "Mn2 Cd8 S10\n1.0\n2.086409 12.763486 0.000000\n-2.086409 12.763486 0.000000\n0.000000 2.553191 9.529383\nMn Cd S\n2 8 10\ndirect\n0.130586 0.130586 0.277160 Mn\n0.330323 0.330323 0.676174 Mn\n0.164259 0.164259 0.845278 Cd\n0.362720 0.362720 0.246582 Cd\n0.563822 0.563822 0.638710 Cd\n0.761543 0.761543 0.043339 Cd\n0.962547 0.962547 0.447501 Cd\n0.531809 0.531809 0.077158 Cd\n0.730382 0.730382 0.473022 Cd\n0.928447 0.928447 0.872536 Cd\n0.090591 0.090591 0.080213 S\n0.288812 0.288812 0.480777 S\n0.487840 0.487840 0.868927 S\n0.682740 0.682740 0.270600 S\n0.881965 0.881965 0.669840 S\n0.654293 0.654293 0.704170 S\n0.853137 0.853137 0.104957 S\n0.057570 0.057570 0.491825 S\n0.258446 0.258446 0.893036 S\n0.454675 0.454675 0.304195 S\n",
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"id": "mp-645701",
"created_at": "2022-09-04T14:45:24.246978Z",
"structure_string": "Er34 Te6 Ru12\n1.0\n-3.989130 0.000000 0.000000\n-0.006592 -16.263049 0.000000\n1.989686 1.914756 20.340808\nEr Te Ru\n34 6 12\ndirect\n0.727734 0.930857 0.458126 Er\n0.356835 0.078647 0.710951 Er\n0.731104 0.416486 0.461733 Er\n0.869014 0.902828 0.732377 Er\n0.815535 0.220183 0.630413 Er\n0.868936 0.401574 0.738876 Er\n0.184465 0.779817 0.369587 Er\n0.474878 0.163842 0.945756 Er\n0.557220 0.108943 0.115999 Er\n0.131064 0.598426 0.261124 Er\n0.556196 0.609973 0.115661 Er\n0.907773 0.228302 0.812737 Er\n0.525122 0.836158 0.054244 Er\n0.088906 0.266871 0.179646 Er\n0.362325 0.578181 0.722528 Er\n0.637675 0.421819 0.277472 Er\n0.643165 0.921353 0.289049 Er\n0.473703 0.666080 0.949483 Er\n0.695430 0.599726 0.391691 Er\n0.442780 0.891057 0.884001 Er\n0.699587 0.124716 0.403275 Er\n0.300413 0.875284 0.596725 Er\n0.175640 0.290995 0.352106 Er\n0.526297 0.333920 0.050517 Er\n0.000000 0.000000 0.000000 Er\n0.092227 0.771698 0.187263 Er\n0.824360 0.709005 0.647894 Er\n0.130986 0.097172 0.267623 Er\n0.911094 0.733129 0.820354 Er\n0.443804 0.390027 0.884339 Er\n0.272266 0.069143 0.541874 Er\n0.304570 0.400274 0.608309 Er\n0.000000 0.500000 0.000000 Er\n0.268896 0.583514 0.538267 Er\n0.746781 0.748578 0.499706 Te\n0.072330 0.453085 0.147566 Te\n0.253219 0.251422 0.500294 Te\n0.078366 0.953579 0.151181 Te\n0.927670 0.546915 0.852434 Te\n0.921634 0.046421 0.848819 Te\n0.976697 0.811471 0.951513 Ru\n0.361408 0.274956 0.722142 Ru\n0.022930 0.690936 0.050679 Ru\n0.638592 0.725044 0.277858 Ru\n0.187891 0.995237 0.380461 Ru\n0.812109 0.004763 0.619539 Ru\n0.633337 0.220528 0.268753 Ru\n0.186753 0.476953 0.374770 Ru\n0.023303 0.188529 0.048487 Ru\n0.813247 0.523047 0.625230 Ru\n0.366663 0.779472 0.731247 Ru\n0.977070 0.309064 0.949321 Ru\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Er",
"Te",
"Ru"
],
"chemical_system": "Er-Ru-Te",
"density": 9.645546390190766,
"density_atomic": 0.039405331291695496,
"volume": 1319.618394147565,
"volume_molar": 15.282553305849609,
"formula_full": "Er34 Te6 Ru12",
"formula_reduced": "Er17(TeRu2)3",
"formula_anonymous": "A3B6C17",
"energy": -316.66312547,
"energy_per_atom": -6.089675489807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.66312547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4262729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.170000Z",
"spacegroup": 2
},
{
"id": "mp-1225117",
"created_at": "2022-09-04T14:45:59.114126Z",
"structure_string": "La9 Ce3 Si8 S32 I4\n1.0\n9.086244 0.000000 0.000000\n4.257574 12.715140 0.000000\n2.170378 5.409682 12.300736\nLa Ce Si S I\n9 3 8 32 4\ndirect\n0.604598 0.998713 0.320541 La\n0.731195 0.871659 0.947398 La\n0.230957 0.371935 0.447668 La\n0.895425 0.500599 0.179796 La\n0.395544 0.000564 0.679856 La\n0.671550 0.328741 0.920865 La\n0.171818 0.828407 0.421477 La\n0.328379 0.671554 0.078576 La\n0.828396 0.171462 0.578647 La\n0.270895 0.128694 0.052554 Ce\n0.771451 0.628196 0.553381 Ce\n0.103398 0.497114 0.821655 Ce\n0.707164 0.614461 0.915183 Si\n0.206717 0.114655 0.415225 Si\n0.004714 0.673479 0.296260 Si\n0.504215 0.173806 0.796263 Si\n0.293338 0.385324 0.083803 Si\n0.793903 0.884758 0.584369 Si\n0.994682 0.326888 0.704312 Si\n0.494563 0.826834 0.204210 Si\n0.758677 0.545351 0.794648 S\n0.256992 0.045765 0.294581 S\n0.392708 0.303522 0.856054 S\n0.893652 0.802744 0.356634 S\n0.242695 0.454533 0.204306 S\n0.742654 0.954606 0.704505 S\n0.605430 0.696648 0.144663 S\n0.105360 0.196717 0.644713 S\n0.913236 0.648602 0.935942 S\n0.412228 0.149324 0.436489 S\n0.904358 0.533092 0.382359 S\n0.404295 0.033141 0.882122 S\n0.088535 0.349490 0.062985 S\n0.588956 0.849025 0.563705 S\n0.094072 0.467997 0.619275 S\n0.593927 0.967965 0.118086 S\n0.657785 0.481911 0.061869 S\n0.158208 0.981873 0.561998 S\n0.242635 0.617772 0.337603 S\n0.742128 0.117967 0.837847 S\n0.340549 0.518301 0.936755 S\n0.842002 0.017989 0.437746 S\n0.757342 0.384340 0.661417 S\n0.257138 0.884222 0.161315 S\n0.521409 0.767894 0.879072 S\n0.021151 0.268098 0.379084 S\n0.984938 0.726579 0.126537 S\n0.484947 0.226717 0.626480 S\n0.478659 0.231743 0.120412 S\n0.979096 0.731187 0.621127 S\n0.015175 0.273549 0.873984 S\n0.515226 0.773203 0.373880 S\n0.618703 0.381525 0.368185 I\n0.118667 0.881558 0.868198 I\n0.381673 0.618475 0.631833 I\n0.881889 0.118733 0.131549 I\n",
"nsites": 56,
"nelements": 5,
"elements": [
"La",
"Ce",
"Si",
"S",
"I"
],
"chemical_system": "Ce-I-La-S-Si",
"density": 4.00649524870003,
"density_atomic": 0.03940500508388365,
"volume": 1421.1392659584653,
"volume_molar": 15.28267981993742,
"formula_full": "La9 Ce3 Si8 S32 I4",
"formula_reduced": "La9Ce3Si8(S8I)4",
"formula_anonymous": "A3B4C8D9E32",
"energy": -347.1527826,
"energy_per_atom": -6.199156832142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.5407826,
"band_gap": 0.4765000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8308316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.852000Z",
"spacegroup": 1
}
]
}