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{
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{
"id": "mp-6964",
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{
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"structure_string": "Sr2 La14 Mg4 Ga12 O45\n1.0\n4.824322 -0.009015 2.758494\n1.595158 4.581206 2.764217\n-0.378741 -0.213333 44.847278\nSr La Mg Ga O\n2 14 4 12 45\ndirect\n0.259197 0.262292 0.024143 Sr\n0.256131 0.256049 0.154477 Sr\n0.277443 0.252426 0.278716 La\n0.793749 0.736804 0.088882 La\n0.208604 0.231874 0.415206 La\n0.755707 0.744416 0.215755 La\n0.245752 0.242055 0.533756 La\n0.704217 0.792427 0.349424 La\n0.246872 0.246071 0.657210 La\n0.747805 0.752340 0.470477 La\n0.253149 0.252564 0.779450 La\n0.751583 0.748628 0.595052 La\n0.252604 0.266998 0.901792 La\n0.750453 0.749982 0.718240 La\n0.749784 0.750248 0.841917 La\n0.750448 0.757546 0.963572 La\n0.969008 0.960927 0.256920 Mg\n0.948476 0.981504 0.380904 Mg\n0.536739 0.513455 0.184886 Mg\n0.521226 0.520753 0.315379 Mg\n0.005934 0.013666 0.993869 Ga\n0.985275 0.001286 0.128640 Ga\n0.528017 0.527968 0.051976 Ga\n0.992170 0.983957 0.504156 Ga\n0.997775 0.995809 0.626296 Ga\n0.486706 0.495487 0.440319 Ga\n0.000435 0.000101 0.749450 Ga\n0.498242 0.495240 0.564832 Ga\n0.004271 0.006548 0.871946 Ga\n0.500429 0.499911 0.687724 Ga\n0.506184 0.504238 0.810443 Ga\n0.503512 0.508727 0.934101 Ga\n0.270050 0.766568 0.022749 O\n0.263167 0.615227 0.093153 O\n0.688261 0.179641 0.042771 O\n0.899519 0.271644 0.087185 O\n0.338535 0.862824 0.135955 O\n0.800183 0.722787 0.020541 O\n0.176492 0.673339 0.221405 O\n0.699343 0.215660 0.163058 O\n0.759271 0.275452 0.222502 O\n0.344994 0.896983 0.258377 O\n0.820912 0.712887 0.156489 O\n0.190797 0.838752 0.336421 O\n0.651869 0.218715 0.293834 O\n0.181060 0.298236 0.468972 O\n0.587700 0.214977 0.361421 O\n0.293033 0.774749 0.401042 O\n0.868251 0.625115 0.298831 O\n0.215872 0.778419 0.467846 O\n0.765500 0.229301 0.411987 O\n0.180359 0.312195 0.594279 O\n0.673921 0.204491 0.481525 O\n0.327321 0.749993 0.524403 O\n0.779031 0.678549 0.418514 O\n0.236185 0.810726 0.587682 O\n0.760811 0.185673 0.540968 O\n0.180984 0.319150 0.719344 O\n0.671733 0.232918 0.605178 O\n0.320054 0.749845 0.648512 O\n0.813945 0.670227 0.539094 O\n0.253191 0.819196 0.710277 O\n0.752813 0.180908 0.665464 O\n0.188402 0.321196 0.844077 O\n0.682076 0.248596 0.727273 O\n0.318290 0.749070 0.772192 O\n0.819292 0.675975 0.658715 O\n0.265749 0.827910 0.832550 O\n0.748121 0.178765 0.789278 O\n0.187626 0.326304 0.967657 O\n0.692807 0.267829 0.849222 O\n0.310080 0.737639 0.896308 O\n0.824538 0.680709 0.779276 O\n0.269407 0.837311 0.954957 O\n0.748892 0.182243 0.912560 O\n0.711188 0.295935 0.970245 O\n0.816878 0.696677 0.899755 O\n",
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"formula_full": "Sr2 La14 Mg4 Ga12 O45",
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{
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"created_at": "2022-09-04T14:39:31.393512Z",
"structure_string": "K16 Ir16 N32\n1.0\n5.692897 0.000000 0.000000\n0.000000 11.464031 0.000000\n0.000000 0.000000 16.917981\nK Ir N\n16 16 32\ndirect\n0.254166 0.008872 0.438754 K\n0.754166 0.491128 0.561246 K\n0.745834 0.508872 0.061246 K\n0.245834 0.991128 0.938754 K\n0.745834 0.991128 0.561246 K\n0.245834 0.508872 0.438754 K\n0.254166 0.491128 0.938754 K\n0.754166 0.008872 0.061246 K\n0.319467 0.264027 0.315398 K\n0.819467 0.235973 0.684602 K\n0.680533 0.764027 0.184602 K\n0.180533 0.735973 0.815398 K\n0.680533 0.735973 0.684602 K\n0.180533 0.764027 0.315398 K\n0.319467 0.235973 0.815398 K\n0.819467 0.264027 0.184602 K\n0.755586 0.014160 0.310067 Ir\n0.255586 0.485840 0.689933 Ir\n0.244414 0.514160 0.189933 Ir\n0.744414 0.985840 0.810067 Ir\n0.244414 0.985840 0.689933 Ir\n0.744414 0.514160 0.310067 Ir\n0.755586 0.485840 0.810067 Ir\n0.255586 0.014160 0.189933 Ir\n0.791579 0.263151 0.435737 Ir\n0.291579 0.236849 0.564263 Ir\n0.208421 0.763151 0.064263 Ir\n0.708421 0.736849 0.935737 Ir\n0.208421 0.736849 0.564263 Ir\n0.708421 0.763151 0.435737 Ir\n0.791579 0.236849 0.935737 Ir\n0.291579 0.263151 0.064263 Ir\n0.052454 0.303732 0.499999 N\n0.552454 0.196268 0.500001 N\n0.947546 0.803732 0.000001 N\n0.447546 0.696268 0.999999 N\n0.947546 0.696268 0.500001 N\n0.447546 0.803732 0.499999 N\n0.052454 0.196268 0.999999 N\n0.552454 0.303732 0.000001 N\n0.678513 0.412329 0.396000 N\n0.178513 0.087671 0.604000 N\n0.321487 0.912329 0.104000 N\n0.821487 0.587671 0.896000 N\n0.321487 0.587671 0.604000 N\n0.821487 0.912329 0.396000 N\n0.678513 0.087671 0.896000 N\n0.178513 0.412329 0.104000 N\n0.825233 0.170378 0.341787 N\n0.325233 0.329622 0.658213 N\n0.174767 0.670378 0.158213 N\n0.674767 0.829622 0.841787 N\n0.174767 0.829622 0.658213 N\n0.674767 0.670378 0.341787 N\n0.825233 0.329622 0.841787 N\n0.325233 0.170378 0.158213 N\n0.567246 0.483619 0.215675 N\n0.067246 0.016381 0.784325 N\n0.432754 0.983619 0.284325 N\n0.932754 0.516381 0.715675 N\n0.432754 0.516381 0.784325 N\n0.932754 0.983619 0.215675 N\n0.567246 0.016381 0.715675 N\n0.067246 0.483619 0.284325 N\n",
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{
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"created_at": "2022-09-04T14:45:24.397453Z",
"structure_string": "Li2 Al2 B28\n1.0\n-2.926993 4.066110 5.173252\n2.926993 -4.066110 5.173252\n2.926993 4.066110 -5.173252\nLi Al B\n2 2 28\ndirect\n0.899849 0.250000 0.649849 Li\n0.100151 0.750000 0.350151 Li\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.726522 0.720992 0.323225 B\n0.730871 0.350521 0.380350 B\n0.876733 0.671436 0.707585 B\n0.123267 0.830851 0.794703 B\n0.536149 0.828564 0.205297 B\n0.463851 0.669149 0.292415 B\n0.123267 0.328564 0.292415 B\n0.876733 0.169149 0.205297 B\n0.463851 0.171436 0.794703 B\n0.536149 0.330851 0.707585 B\n0.102233 0.779008 0.005530 B\n0.897767 0.903297 0.676775 B\n0.897767 0.220992 0.994470 B\n0.273478 0.596703 0.994470 B\n0.102233 0.096703 0.323225 B\n0.529828 0.149479 0.380350 B\n0.273478 0.279008 0.676775 B\n0.726522 0.403297 0.005530 B\n0.744594 0.914646 0.829948 B\n0.255406 0.085354 0.170052 B\n0.415302 0.585354 0.829948 B\n0.584698 0.414646 0.170052 B\n0.865367 0.833537 0.031830 B\n0.134633 0.166463 0.968170 B\n0.698293 0.666463 0.031830 B\n0.301707 0.333537 0.968170 B\n0.470172 0.850521 0.619650 B\n0.269129 0.649479 0.619650 B\n",
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{
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{
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{
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{
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"structure_string": "Be2 Cu1 Ru1\n1.0\n0.000000 2.729949 2.729949\n2.729949 0.000000 2.729949\n2.729949 2.729949 0.000000\nBe Cu Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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],
"chemical_system": "Be-Cu-Ru",
"density": 7.453362852238523,
"density_atomic": 0.09830291456722422,
"volume": 40.69055345520411,
"volume_molar": 6.126106012738588,
"formula_full": "Be2 Cu1 Ru1",
"formula_reduced": "Be2CuRu",
"formula_anonymous": "ABC2",
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"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:36:08.112000Z",
"spacegroup": 225
},
{
"id": "mp-1074009",
"created_at": "2022-09-04T14:44:14.066796Z",
"structure_string": "Mg18 Si10\n1.0\n7.200113 0.000000 0.000000\n3.436647 6.340529 0.000000\n0.823598 1.495659 12.309367\nMg Si\n18 10\ndirect\n0.243894 0.667879 0.606746 Mg\n0.661618 0.419249 0.435398 Mg\n0.011633 0.390841 0.587526 Mg\n0.892441 0.847002 0.428623 Mg\n0.514304 0.125944 0.584668 Mg\n0.204213 0.069765 0.421487 Mg\n0.603217 0.345664 0.076074 Mg\n0.245879 0.569242 0.907499 Mg\n0.982913 0.908941 0.069278 Mg\n0.193204 0.191090 0.079156 Mg\n0.841979 0.593431 0.014472 Mg\n0.583345 0.073745 0.912222 Mg\n0.298516 0.732898 0.250647 Mg\n0.633430 0.376819 0.726716 Mg\n0.972727 0.513680 0.258101 Mg\n0.852042 0.634625 0.774548 Mg\n0.511768 0.198807 0.287418 Mg\n0.342963 0.920892 0.783999 Mg\n0.919162 0.154797 0.250241 Si\n0.919219 0.070126 0.585384 Si\n0.953579 0.956799 0.787239 Si\n0.418537 0.783410 0.019304 Si\n0.588609 0.803209 0.336253 Si\n0.278791 0.328409 0.752801 Si\n0.604019 0.906425 0.139533 Si\n0.878097 0.241134 0.903398 Si\n0.599041 0.720801 0.597007 Si\n0.250858 0.454326 0.423981 Si\n",
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.1226659081696733,
"density_atomic": 0.049826170004151064,
"volume": 561.9536881455527,
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"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
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"updated_at": "2021-11-28T01:36:28.311000Z",
"spacegroup": 1
},
{
"id": "mp-1018713",
"created_at": "2022-09-04T14:39:11.446776Z",
"structure_string": "Hf2 Cu2 Sn2\n1.0\n2.246056 -3.890283 0.000000\n2.246056 3.890283 0.000000\n0.000000 0.000000 6.400907\nHf Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.499189 Hf\n0.000000 0.000000 0.999189 Hf\n0.666667 0.333333 0.196948 Cu\n0.333333 0.666667 0.696948 Cu\n0.666667 0.333333 0.755664 Sn\n0.333333 0.666667 0.255664 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cu",
"Sn"
],
"chemical_system": "Cu-Hf-Sn",
"density": 10.710440401772809,
"density_atomic": 0.053638665202128274,
"volume": 111.85960682261594,
"volume_molar": 11.227238294067494,
"formula_full": "Hf2 Cu2 Sn2",
"formula_reduced": "HfCuSn",
"formula_anonymous": "ABC",
"energy": -37.74658425,
"energy_per_atom": -6.291097375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.74658425,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001186,
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"updated_at": "2021-11-28T01:34:35.857000Z",
"spacegroup": 186
}
]
}