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{
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{
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"structure_string": "Mg8 Si14\n1.0\n4.401220 0.000000 0.000000\n-0.376592 6.794361 0.000000\n-0.381226 -1.006020 13.556076\nMg Si\n8 14\ndirect\n0.721636 0.905855 0.101115 Mg\n0.793891 0.676917 0.516115 Mg\n0.268201 0.970020 0.669970 Mg\n0.243408 0.475270 0.338991 Mg\n0.680571 0.440973 0.154570 Mg\n0.252947 0.333895 0.836019 Mg\n0.256461 0.360188 0.560139 Mg\n0.278148 0.961569 0.412112 Mg\n0.676431 0.589787 0.944320 Si\n0.727683 0.237812 0.970016 Si\n0.231413 0.090572 0.022123 Si\n0.192282 0.721043 0.005987 Si\n0.735314 0.306547 0.432849 Si\n0.789671 0.063272 0.551653 Si\n0.791826 0.050361 0.815210 Si\n0.258578 0.115779 0.200559 Si\n0.762744 0.751260 0.305490 Si\n0.595098 0.709254 0.782173 Si\n0.041885 0.601160 0.707120 Si\n0.211730 0.738065 0.192372 Si\n0.769561 0.111411 0.283866 Si\n0.716810 0.285342 0.693632 Si\n",
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{
"id": "mp-1198692",
"created_at": "2022-09-04T14:40:30.041826Z",
"structure_string": "Ti20 Ge16\n1.0\n6.682099 0.000000 0.000000\n0.000000 6.775935 0.000000\n0.000000 0.000000 12.888518\nTi Ge\n20 16\ndirect\n0.826362 0.494821 0.750000 Ti\n0.326362 0.005179 0.750000 Ti\n0.173638 0.505179 0.250000 Ti\n0.673638 0.994821 0.250000 Ti\n0.649333 0.165954 0.625929 Ti\n0.149333 0.334046 0.874071 Ti\n0.350667 0.834046 0.125929 Ti\n0.850667 0.665954 0.374071 Ti\n0.350667 0.834046 0.374071 Ti\n0.850667 0.665954 0.125929 Ti\n0.649333 0.165954 0.874071 Ti\n0.149333 0.334046 0.625929 Ti\n0.485142 0.678356 0.593668 Ti\n0.985142 0.821644 0.906332 Ti\n0.514858 0.321644 0.093668 Ti\n0.014858 0.178356 0.406332 Ti\n0.514858 0.321644 0.406332 Ti\n0.014858 0.178356 0.093668 Ti\n0.485142 0.678356 0.906332 Ti\n0.985142 0.821644 0.593668 Ti\n0.681713 0.847337 0.750000 Ge\n0.181713 0.652663 0.750000 Ge\n0.318287 0.152663 0.250000 Ge\n0.818287 0.347337 0.250000 Ge\n0.453425 0.389279 0.750000 Ge\n0.953425 0.110721 0.750000 Ge\n0.546575 0.610721 0.250000 Ge\n0.046575 0.889279 0.250000 Ge\n0.693233 0.963576 0.460196 Ge\n0.193233 0.536424 0.039804 Ge\n0.306767 0.036424 0.960196 Ge\n0.806767 0.463576 0.539804 Ge\n0.306767 0.036424 0.539804 Ge\n0.806767 0.463576 0.960196 Ge\n0.693233 0.963576 0.039804 Ge\n0.193233 0.536424 0.460196 Ge\n",
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"density": 6.031339718093975,
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{
"id": "mp-567724",
"created_at": "2022-09-04T14:40:30.111850Z",
"structure_string": "Ta1 Se2\n1.0\n7.259579 -1.751454 0.000000\n7.259579 1.751454 0.000000\n6.837021 0.000000 3.004034\nTa Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.256555 0.256555 0.256555 Se\n0.743445 0.743445 0.743445 Se\n",
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"spacegroup": 166
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{
"id": "mp-27760",
"created_at": "2022-09-04T14:39:10.667332Z",
"structure_string": "Pr2 Si4\n1.0\n-2.114961 2.114961 7.081787\n2.114961 -2.114961 7.081787\n2.114961 2.114961 -7.081787\nPr Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.166184 0.666184 0.500000 Si\n0.583816 0.583816 0.000000 Si\n0.333816 0.833816 0.500000 Si\n0.416184 0.416184 0.000000 Si\n",
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{
"id": "mp-1205447",
"created_at": "2022-09-04T14:39:07.590242Z",
"structure_string": "Mo8 N8\n1.0\n4.661058 3.885267 0.000000\n-4.661058 3.885267 0.000000\n0.000000 0.976421 5.015550\nMo N\n8 8\ndirect\n0.875052 0.875052 0.767900 Mo\n0.124948 0.124948 0.232100 Mo\n0.398504 0.025301 0.727326 Mo\n0.025301 0.398504 0.727326 Mo\n0.516500 0.516500 0.740291 Mo\n0.601496 0.974699 0.272674 Mo\n0.974699 0.601496 0.272674 Mo\n0.483500 0.483500 0.259709 Mo\n0.314400 0.685600 0.500000 N\n0.685600 0.314400 0.500000 N\n0.200150 0.457795 0.049989 N\n0.542205 0.799850 0.950011 N\n0.131140 0.868860 0.000000 N\n0.457795 0.200150 0.049989 N\n0.868860 0.131140 0.000000 N\n0.799850 0.542205 0.950011 N\n",
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{
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"structure_string": "Hf4 Ga2\n1.0\n-3.356033 3.356033 2.645757\n3.356033 -3.356033 2.645757\n3.356033 3.356033 -2.645757\nHf Ga\n4 2\ndirect\n0.653688 0.153688 0.807376 Hf\n0.846312 0.653688 0.500000 Hf\n0.153688 0.346312 0.500000 Hf\n0.346312 0.846312 0.192624 Hf\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n",
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{
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"structure_string": "Re4 N8\n1.0\n2.865428 0.000000 0.000000\n0.000000 4.154418 0.000000\n0.000000 0.000000 9.599746\nRe N\n4 8\ndirect\n0.750000 0.400600 0.608539 Re\n0.750000 0.099400 0.108539 Re\n0.250000 0.599400 0.391461 Re\n0.250000 0.900600 0.891461 Re\n0.250000 0.043431 0.673837 N\n0.250000 0.456569 0.173837 N\n0.750000 0.956569 0.326163 N\n0.750000 0.543431 0.826163 N\n0.250000 0.760967 0.594909 N\n0.250000 0.739033 0.094909 N\n0.750000 0.239033 0.405091 N\n0.750000 0.260967 0.905091 N\n",
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{
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{
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{
"id": "mp-1245088",
"created_at": "2022-09-04T14:40:30.856268Z",
"structure_string": "Ga50 Sb50\n1.0\n14.316213 -0.148179 -0.072079\n-0.134239 13.456570 -0.042089\n-0.070402 -0.032477 14.248063\nGa Sb\n50 50\ndirect\n0.641546 0.203555 0.784269 Ga\n0.127612 0.924495 0.208740 Ga\n0.765229 0.709426 0.023428 Ga\n0.176272 0.356786 0.888337 Ga\n0.418935 0.488997 0.021698 Ga\n0.181279 0.750181 0.148306 Ga\n0.845106 0.884856 0.926201 Ga\n0.362680 0.445554 0.510488 Ga\n0.101235 0.757164 0.693714 Ga\n0.892446 0.479706 0.942015 Ga\n0.048202 0.792102 0.341912 Ga\n0.708483 0.767872 0.719330 Ga\n0.856391 0.284447 0.024019 Ga\n0.552167 0.670172 0.273230 Ga\n0.670540 0.241312 0.961956 Ga\n0.700492 0.864281 0.118923 Ga\n0.026462 0.909495 0.500878 Ga\n0.485022 0.576912 0.433369 Ga\n0.986210 0.313887 0.865029 Ga\n0.637895 0.686110 0.571451 Ga\n0.229792 0.870378 0.374758 Ga\n0.691107 0.146211 0.460895 Ga\n0.819633 0.341595 0.227521 Ga\n0.979098 0.594645 0.292227 Ga\n0.307247 0.659053 0.441409 Ga\n0.717184 0.858265 0.437541 Ga\n0.874216 0.751342 0.427704 Ga\n0.528701 0.303710 0.557762 Ga\n0.486188 0.235892 0.980896 Ga\n0.949031 0.175613 0.577401 Ga\n0.179283 0.474051 0.542012 Ga\n0.732548 0.726885 0.267223 Ga\n0.412387 0.067489 0.899681 Ga\n0.065447 0.620192 0.073114 Ga\n0.941127 0.550126 0.686338 Ga\n0.959167 0.261079 0.324372 Ga\n0.308018 0.043269 0.407171 Ga\n0.057402 0.796793 0.879285 Ga\n0.140025 0.375056 0.063217 Ga\n0.470068 0.133024 0.381331 Ga\n0.888513 0.973018 0.767341 Ga\n0.714887 0.440576 0.987584 Ga\n0.273964 0.945404 0.837633 Ga\n0.100876 0.987280 0.873919 Ga\n0.108249 0.341712 0.698699 Ga\n0.540366 0.840231 0.494356 Ga\n0.647987 0.315670 0.146927 Ga\n0.841589 0.415622 0.761961 Ga\n0.894328 0.109414 0.934778 Ga\n0.035897 0.595111 0.896029 Ga\n0.422856 0.737394 0.618954 Sb\n0.719986 0.046991 0.022553 Sb\n0.427739 0.811757 0.338713 Sb\n0.291189 0.206843 0.009921 Sb\n0.243255 0.829411 0.572333 Sb\n0.371471 0.549234 0.733144 Sb\n0.979276 0.054571 0.361060 Sb\n0.039921 0.037111 0.063883 Sb\n0.372637 0.371705 0.868642 Sb\n0.638266 0.641101 0.875958 Sb\n0.285297 0.967245 0.049783 Sb\n0.545962 0.042150 0.544433 Sb\n0.470931 0.168694 0.693045 Sb\n0.540540 0.503075 0.630994 Sb\n0.670374 0.134723 0.267938 Sb\n0.271310 0.136810 0.222923 Sb\n0.912314 0.541472 0.490227 Sb\n0.093654 0.659678 0.500662 Sb\n0.190182 0.176623 0.498704 Sb\n0.789830 0.248671 0.667599 Sb\n0.240384 0.767241 0.961343 Sb\n0.189019 0.605135 0.286669 Sb\n0.837234 0.019699 0.504325 Sb\n0.492646 0.974599 0.064631 Sb\n0.088700 0.219251 0.175417 Sb\n0.637059 0.882274 0.885389 Sb\n0.483750 0.159241 0.176867 Sb\n0.865820 0.688674 0.821381 Sb\n0.916738 0.813389 0.646523 Sb\n0.147453 0.016418 0.626903 Sb\n0.294227 0.298429 0.635558 Sb\n0.476515 0.344099 0.369662 Sb\n0.871201 0.881675 0.244095 Sb\n0.764929 0.552472 0.153169 Sb\n0.021186 0.350620 0.496714 Sb\n0.711188 0.340129 0.504613 Sb\n0.608849 0.924682 0.283433 Sb\n0.561764 0.503719 0.153474 Sb\n0.970147 0.447466 0.127156 Sb\n0.130452 0.556330 0.735734 Sb\n0.653410 0.430782 0.798001 Sb\n0.693984 0.589081 0.414224 Sb\n0.860367 0.117788 0.163726 Sb\n0.278732 0.329786 0.321514 Sb\n0.955580 0.798607 0.071839 Sb\n0.017417 0.131202 0.757774 Sb\n0.700819 0.991922 0.720708 Sb\n0.429387 0.663442 0.901821 Sb\n0.442123 0.852131 0.794621 Sb\n0.281979 0.464817 0.161767 Sb\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"Sb"
],
"chemical_system": "Ga-Sb",
"density": 5.792817384134302,
"density_atomic": 0.03643682383949209,
"volume": 2744.476314415059,
"volume_molar": 16.5276226778935,
"formula_full": "Ga50 Sb50",
"formula_reduced": "GaSb",
"formula_anonymous": "AB",
"energy": -354.40460325000004,
"energy_per_atom": -3.5440460325000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.80460325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.917000Z",
"spacegroup": 1
}
]
}