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{
"id": "mp-1096176",
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{
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"structure_string": "La2 Mg12 Zn2\n1.0\n5.071947 0.000000 0.000000\n0.000000 6.721716 0.000000\n0.000000 0.000000 11.585111\nLa Mg Zn\n2 12 2\ndirect\n0.500000 0.000000 0.673866 La\n0.500000 0.500000 0.173866 La\n0.000000 0.734188 0.576057 Mg\n0.000000 0.265812 0.576057 Mg\n0.000000 0.000000 0.331757 Mg\n0.500000 0.740319 0.420799 Mg\n0.500000 0.259681 0.420799 Mg\n0.500000 0.000000 0.163275 Mg\n0.000000 0.234188 0.076057 Mg\n0.000000 0.765812 0.076057 Mg\n0.000000 0.500000 0.831757 Mg\n0.500000 0.240319 0.920799 Mg\n0.500000 0.759681 0.920799 Mg\n0.500000 0.500000 0.663275 Mg\n0.000000 0.000000 0.837389 Zn\n0.000000 0.500000 0.337389 Zn\n",
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{
"id": "mp-13344",
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"structure_string": "Yb4 B16 Rh4\n1.0\n3.532673 0.000000 0.000000\n0.000000 5.949051 0.000000\n0.000000 0.000000 11.517348\nYb B Rh\n4 16 4\ndirect\n0.000000 0.130272 0.649941 Yb\n0.000000 0.869728 0.350059 Yb\n0.000000 0.630272 0.850059 Yb\n0.000000 0.369728 0.149941 Yb\n0.500000 0.789349 0.685363 B\n0.500000 0.210651 0.314637 B\n0.500000 0.289349 0.814637 B\n0.500000 0.710651 0.185363 B\n0.500000 0.864046 0.529943 B\n0.500000 0.135954 0.470057 B\n0.500000 0.364046 0.970057 B\n0.500000 0.635954 0.029943 B\n0.500000 0.025215 0.191708 B\n0.500000 0.974785 0.808292 B\n0.500000 0.525215 0.308292 B\n0.500000 0.474785 0.691708 B\n0.500000 0.112337 0.046835 B\n0.500000 0.887663 0.953165 B\n0.500000 0.612337 0.453165 B\n0.500000 0.387663 0.546835 B\n0.000000 0.641934 0.593280 Rh\n0.000000 0.358066 0.406720 Rh\n0.000000 0.141934 0.906720 Rh\n0.000000 0.858066 0.093280 Rh\n",
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},
{
"id": "mp-1211270",
"created_at": "2022-09-04T14:42:22.764965Z",
"structure_string": "K4 Yb4 Br12\n1.0\n7.697815 0.000000 0.000000\n0.000000 8.043721 0.000000\n0.000000 0.000000 11.090119\nK Yb Br\n4 4 12\ndirect\n0.016629 0.436054 0.250000 K\n0.983371 0.563946 0.750000 K\n0.516629 0.063946 0.750000 K\n0.483371 0.936054 0.250000 K\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.304604 0.199296 0.050617 Br\n0.695396 0.800704 0.949383 Br\n0.804604 0.300704 0.949383 Br\n0.695396 0.800704 0.550617 Br\n0.195396 0.699296 0.050617 Br\n0.304604 0.199296 0.449383 Br\n0.195396 0.699296 0.449383 Br\n0.804604 0.300704 0.550617 Br\n0.599509 0.532412 0.250000 Br\n0.400491 0.467588 0.750000 Br\n0.099509 0.967588 0.750000 Br\n0.900491 0.032412 0.250000 Br\n",
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"elements": [
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"density_atomic": 0.02912522716216829,
"volume": 686.6899230910946,
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"formula_full": "K4 Yb4 Br12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "mp-1237338",
"created_at": "2022-09-04T14:42:24.899478Z",
"structure_string": "Rb3 Bi1 F6\n1.0\n7.264968 0.000000 0.000000\n-1.612664 7.103835 0.000000\n-2.711634 -2.000613 6.734337\nRb Bi F\n3 1 6\ndirect\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.019314 0.770486 0.762673 F\n0.980686 0.229514 0.237327 F\n0.789634 0.782358 0.084724 F\n0.210366 0.217642 0.915276 F\n0.739739 0.085455 0.790671 F\n0.260261 0.914545 0.209329 F\n",
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"elements": [
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"volume": 347.55330031279544,
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"formula_full": "Rb3 Bi1 F6",
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"formula_anonymous": "AB3C6",
"energy": -46.48050713,
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},
{
"id": "mp-1326238",
"created_at": "2022-09-04T14:42:22.650319Z",
"structure_string": "Ca2 Bi4 O10\n1.0\n3.968052 0.000000 0.000000\n0.000000 5.370736 0.000000\n0.000000 0.000000 13.683845\nCa Bi O\n2 4 10\ndirect\n0.000000 0.626169 0.500000 Ca\n0.500000 0.373831 0.000000 Ca\n0.500000 0.094587 0.643976 Bi\n0.000000 0.905413 0.856024 Bi\n0.000000 0.905413 0.143976 Bi\n0.500000 0.094587 0.356024 Bi\n0.000000 0.079815 0.000000 O\n0.500000 0.920185 0.500000 O\n0.000000 0.931726 0.669045 O\n0.500000 0.068274 0.830955 O\n0.000000 0.931726 0.330955 O\n0.500000 0.068274 0.169045 O\n0.500000 0.459676 0.398664 O\n0.000000 0.540324 0.101336 O\n0.000000 0.540324 0.898664 O\n0.500000 0.459676 0.601336 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.127325628658601,
"density_atomic": 0.05486566868730937,
"volume": 291.6213432335485,
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"formula_full": "Ca2 Bi4 O10",
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"spacegroup": 59
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{
"id": "mp-759888",
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"structure_string": "Na9 W13 O39\n1.0\n5.544179 0.000000 0.000000\n-2.771069 11.428525 0.000000\n0.000485 -4.034956 12.360859\nNa W O\n9 13 39\ndirect\n0.380058 0.772094 0.847632 Na\n0.073950 0.149507 0.766607 Na\n0.765478 0.535615 0.689393 Na\n0.691454 0.388630 0.924957 Na\n0.229652 0.461568 0.310849 Na\n0.928796 0.845118 0.227606 Na\n0.841243 0.694664 0.463467 Na\n0.539109 0.077641 0.389128 Na\n0.614214 0.231893 0.153910 Na\n0.924278 0.848875 0.732219 W\n0.308857 0.616968 0.578193 W\n0.461295 0.921952 0.113403 W\n0.230412 0.461581 0.807915 W\n0.846396 0.693414 0.962703 W\n0.386398 0.770267 0.346276 W\n0.692593 0.384053 0.424658 W\n0.615554 0.229635 0.652682 W\n0.537185 0.076057 0.884392 W\n0.076823 0.152520 0.268972 W\n0.153234 0.307562 0.038522 W\n0.770854 0.540045 0.191548 W\n0.001796 0.000895 0.501947 W\n0.229112 0.963495 0.808811 O\n0.115635 0.730820 0.655450 O\n0.728863 0.961589 0.808043 O\n0.033486 0.575589 0.882553 O\n0.191075 0.883956 0.422154 O\n0.190032 0.383079 0.922254 O\n0.539344 0.576752 0.883534 O\n0.885820 0.767712 0.845242 O\n0.154074 0.806869 0.038529 O\n0.272195 0.542146 0.694843 O\n0.076471 0.654631 0.271069 O\n0.618971 0.728927 0.654610 O\n0.347849 0.689812 0.460023 O\n0.962251 0.924338 0.616514 O\n0.696078 0.884114 0.421625 O\n0.424123 0.848494 0.232346 O\n0.581626 0.655242 0.270867 O\n0.502364 0.501667 0.500086 O\n0.348994 0.195130 0.961008 O\n0.426142 0.346773 0.733061 O\n0.653828 0.807577 0.038207 O\n0.921678 0.346927 0.731955 O\n0.499339 0.000035 0.999795 O\n0.843701 0.195584 0.961291 O\n0.578326 0.155746 0.770263 O\n0.038838 0.074194 0.382988 O\n0.389091 0.268734 0.343106 O\n0.652880 0.307818 0.538387 O\n0.309655 0.115230 0.576327 O\n0.997953 0.503062 0.501440 O\n0.733598 0.463438 0.309096 O\n0.463867 0.421335 0.116259 O\n0.808250 0.615498 0.077153 O\n0.115858 0.232001 0.154865 O\n0.270694 0.037792 0.193875 O\n0.884417 0.269526 0.344844 O\n0.809643 0.116167 0.576490 O\n0.959345 0.421645 0.116952 O\n0.766963 0.038342 0.194401 O\n",
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{
"id": "mp-1228812",
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"structure_string": "Cs1 Ti2 Cu2 Te8\n1.0\n2.016277 10.042859 0.000000\n-2.016277 10.042859 0.000000\n0.000000 8.587925 10.354600\nCs Ti Cu Te\n1 2 2 8\ndirect\n0.989493 0.989493 0.368777 Cs\n0.703404 0.703404 0.802480 Ti\n0.297954 0.297954 0.192514 Ti\n0.759241 0.759241 0.065328 Cu\n0.241622 0.241622 0.936130 Cu\n0.631457 0.631457 0.051487 Te\n0.370474 0.370474 0.944141 Te\n0.676791 0.676791 0.312298 Te\n0.324010 0.324010 0.690592 Te\n0.918794 0.918794 0.146615 Te\n0.081656 0.081656 0.848590 Te\n0.688866 0.688866 0.601790 Te\n0.305737 0.305737 0.402458 Te\n",
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{
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{
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"structure_string": "Co2 B4 Mo1\n1.0\n-1.514124 1.535558 6.229912\n1.514124 -1.535558 6.229912\n1.514124 1.535558 -6.229912\nCo B Mo\n2 4 1\ndirect\n0.814416 0.814416 0.000000 Co\n0.185584 0.185584 0.000000 Co\n0.424991 0.924991 0.500000 B\n0.575009 0.075009 0.500000 B\n0.348361 0.348361 0.000000 B\n0.651639 0.651639 0.000000 B\n0.000000 0.500000 0.500000 Mo\n",
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"created_at": "2022-09-04T14:42:22.689152Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n-9.806184 0.000000 0.000000\n0.192853 9.808276 0.000000\n-0.035447 -2.166522 -10.850372\nLi Mn P O\n6 8 16 56\ndirect\n0.897703 0.090532 0.023635 Li\n0.391839 0.409482 0.972024 Li\n0.608109 0.586832 0.026280 Li\n0.103875 0.907095 0.977458 Li\n0.420888 0.843269 0.466253 Li\n0.718090 0.890620 0.547595 Li\n0.080496 0.195701 0.657971 Mn\n0.785838 0.267193 0.829462 Mn\n0.288996 0.226643 0.170169 Mn\n0.576605 0.305229 0.341539 Mn\n0.422697 0.695001 0.669519 Mn\n0.709109 0.765912 0.828214 Mn\n0.216647 0.731415 0.173038 Mn\n0.923541 0.807316 0.335977 Mn\n0.558149 0.023970 0.753107 P\n0.289035 0.117849 0.878117 P\n0.070175 0.063052 0.245210 P\n0.851184 0.136935 0.435488 P\n0.354666 0.371730 0.571769 P\n0.576070 0.434412 0.757947 P\n0.938305 0.531210 0.757497 P\n0.789417 0.379275 0.121889 P\n0.208452 0.616123 0.882372 P\n0.063043 0.467738 0.243471 P\n0.431460 0.561897 0.241779 P\n0.648017 0.629970 0.429136 P\n0.142794 0.869854 0.563352 P\n0.931961 0.938966 0.755782 P\n0.710657 0.881565 0.119395 P\n0.438094 0.971127 0.240545 P\n0.580283 0.013338 0.618223 O\n0.148120 0.021049 0.549064 O\n0.927099 0.089276 0.728830 O\n0.663261 0.110993 0.841589 O\n0.414974 0.096857 0.783069 O\n0.181517 0.186680 0.809485 O\n0.340619 0.224188 0.994063 O\n0.746993 0.018253 0.088215 O\n0.935386 0.131163 0.307571 O\n0.063106 0.064361 0.109000 O\n0.447648 0.118037 0.203334 O\n0.713892 0.194743 0.412055 O\n0.192708 0.156107 0.300573 O\n0.936311 0.226928 0.539375 O\n0.432198 0.285230 0.463756 O\n0.692118 0.336872 0.701382 O\n0.212115 0.316535 0.593955 O\n0.944424 0.386361 0.797596 O\n0.437553 0.365895 0.696699 O\n0.566555 0.430795 0.893863 O\n0.238266 0.477756 0.910747 O\n0.839228 0.273872 0.006062 O\n0.676580 0.311860 0.189639 O\n0.914723 0.398768 0.219119 O\n0.421666 0.413148 0.269946 O\n0.162128 0.373819 0.157692 O\n0.907515 0.523574 0.622971 O\n0.658220 0.482754 0.446301 O\n0.349871 0.526462 0.564099 O\n0.095321 0.476638 0.379068 O\n0.841794 0.627011 0.845670 O\n0.588613 0.583577 0.731679 O\n0.087012 0.600938 0.782921 O\n0.324427 0.686781 0.819337 O\n0.157534 0.721799 0.997627 O\n0.758150 0.517140 0.092398 O\n0.433383 0.564426 0.105782 O\n0.572715 0.630090 0.298827 O\n0.058381 0.613749 0.206112 O\n0.782617 0.707768 0.418317 O\n0.320294 0.664222 0.303132 O\n0.558611 0.724362 0.528302 O\n0.059090 0.777925 0.459107 O\n0.806923 0.848905 0.698510 O\n0.282430 0.812096 0.581820 O\n0.546765 0.873132 0.789282 O\n0.938060 0.934477 0.890774 O\n0.064001 0.865697 0.691962 O\n0.250679 0.980786 0.907668 O\n0.659387 0.772777 0.004265 O\n0.819894 0.813851 0.187853 O\n0.584420 0.900553 0.214042 O\n0.337430 0.880099 0.148629 O\n0.076946 0.911409 0.270206 O\n0.839805 0.984884 0.450227 O\n0.410774 0.974801 0.373003 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.979746078878583,
"density_atomic": 0.08240643132711657,
"volume": 1043.607866704221,
"volume_molar": 7.307852873879228,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -659.01376856,
"energy_per_atom": -7.6629507972093025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.19776856,
"band_gap": 0.029,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9986959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.292000Z",
"spacegroup": 1
},
{
"id": "mp-568177",
"created_at": "2022-09-04T14:42:22.698118Z",
"structure_string": "Ca1 Al1 Si1 H1\n1.0\n2.071640 -3.588186 0.000000\n2.071640 3.588186 0.000000\n0.000000 0.000000 4.698226\nCa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.000079 Ca\n0.666667 0.333333 0.542888 Al\n0.333333 0.666667 0.434108 Si\n0.666667 0.333333 0.916225 H\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"H"
],
"chemical_system": "Al-Ca-H-Si",
"density": 2.2859077749437424,
"density_atomic": 0.057267319599590125,
"volume": 69.8478648549954,
"volume_molar": 10.515841848555983,
"formula_full": "Ca1 Al1 Si1 H1",
"formula_reduced": "CaAlSiH",
"formula_anonymous": "ABCD",
"energy": -16.23732258,
"energy_per_atom": -4.059330645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.12932258,
"band_gap": 0.3693999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.678000Z",
"spacegroup": 156
}
]
}