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{
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{
"id": "mp-1206284",
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"structure_string": "La2 C2 Br2\n1.0\n2.059233 3.743695 0.000000\n-2.059233 3.743695 0.000000\n0.000000 0.740255 10.169777\nLa C Br\n2 2 2\ndirect\n0.855467 0.855467 0.150378 La\n0.144533 0.144533 0.849622 La\n0.573170 0.573170 0.032344 C\n0.426830 0.426830 0.967656 C\n0.824673 0.824673 0.660376 Br\n0.175327 0.175327 0.339624 Br\n",
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{
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{
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},
{
"id": "mp-1185342",
"created_at": "2022-09-04T14:45:26.558851Z",
"structure_string": "Li2 Ag6\n1.0\n2.894192 -5.012888 0.000000\n2.894192 5.012888 0.000000\n0.000000 0.000000 4.766370\nLi Ag\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831720 0.168280 0.750000 Ag\n0.336561 0.168280 0.750000 Ag\n0.831720 0.663439 0.750000 Ag\n0.168280 0.831720 0.250000 Ag\n0.663439 0.831720 0.250000 Ag\n0.168280 0.336561 0.250000 Ag\n",
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"spacegroup": 194
},
{
"id": "mp-1206965",
"created_at": "2022-09-04T14:45:24.060371Z",
"structure_string": "Pr2 Ti1 Ge2\n1.0\n3.031188 0.000000 0.000000\n0.000000 3.031188 0.000000\n0.000000 0.000000 14.640867\nPr Ti Ge\n2 1 2\ndirect\n0.500000 0.500000 0.620508 Pr\n0.500000 0.500000 0.379492 Pr\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.173021 Ge\n0.500000 0.500000 0.826979 Ge\n",
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},
{
"id": "mp-1226402",
"created_at": "2022-09-04T14:45:24.068452Z",
"structure_string": "Fe46 B3 C9\n1.0\n7.429042 0.000000 0.000000\n3.712031 6.441797 0.000000\n3.681366 2.110009 12.144955\nFe B C\n46 3 9\ndirect\n0.660324 0.339484 0.999849 Fe\n0.158956 0.844152 0.497956 Fe\n0.828497 0.174580 0.829639 Fe\n0.328616 0.675568 0.328283 Fe\n0.655324 0.001793 0.002269 Fe\n0.153876 0.499876 0.499917 Fe\n0.169210 0.169394 0.830739 Fe\n0.669174 0.669237 0.330441 Fe\n0.999861 0.337589 0.000205 Fe\n0.499921 0.838287 0.499467 Fe\n0.337581 0.000362 0.999840 Fe\n0.836227 0.500157 0.499777 Fe\n0.332107 0.324682 0.670924 Fe\n0.830051 0.830357 0.169342 Fe\n0.668615 0.330647 0.669396 Fe\n0.168753 0.831009 0.168433 Fe\n0.333254 0.670815 0.670496 Fe\n0.830741 0.168790 0.168695 Fe\n0.339256 0.660302 0.999722 Fe\n0.837685 0.161675 0.499932 Fe\n0.501323 0.155677 0.501765 Fe\n0.001506 0.655616 0.002353 Fe\n0.174480 0.829165 0.829227 Fe\n0.675098 0.329079 0.329159 Fe\n0.044202 0.570729 0.810313 Fe\n0.543458 0.072479 0.307496 Fe\n0.576060 0.575604 0.808663 Fe\n0.075920 0.076899 0.306934 Fe\n0.805899 0.809069 0.575063 Fe\n0.307427 0.307642 0.076531 Fe\n0.572932 0.042303 0.808787 Fe\n0.072315 0.543181 0.307107 Fe\n0.461628 0.922436 0.692707 Fe\n0.960469 0.423413 0.191664 Fe\n0.925208 0.929695 0.690624 Fe\n0.425919 0.425975 0.189625 Fe\n0.690094 0.690314 0.925870 Fe\n0.190393 0.190889 0.424321 Fe\n0.922496 0.457638 0.692524 Fe\n0.423319 0.960943 0.191573 Fe\n0.997684 0.997547 0.997337 Fe\n0.490078 0.499899 0.500111 Fe\n0.376748 0.374722 0.875541 Fe\n0.876223 0.875663 0.374531 Fe\n0.127030 0.125063 0.625101 Fe\n0.624938 0.625466 0.125804 Fe\n0.863305 0.863083 0.863762 B\n0.364286 0.362996 0.362182 B\n0.089480 0.637390 0.637537 B\n0.582846 0.139833 0.139454 C\n0.861474 0.417598 0.861660 C\n0.362026 0.918635 0.360407 C\n0.640358 0.638866 0.638473 C\n0.138826 0.138652 0.138459 C\n0.417367 0.861431 0.861783 C\n0.918122 0.361243 0.361247 C\n0.641142 0.081374 0.639561 C\n0.139894 0.583039 0.139424 C\n",
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"formula_full": "Fe46 B3 C9",
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"spacegroup": 1
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{
"id": "mp-1227441",
"created_at": "2022-09-04T14:45:24.205909Z",
"structure_string": "Bi4 Sb4 Pt4\n1.0\n6.704486 0.000000 0.000000\n0.000000 6.704486 0.000000\n0.000000 0.000000 6.704486\nBi Sb Pt\n4 4 4\ndirect\n0.126013 0.873987 0.373987 Bi\n0.873987 0.373987 0.126013 Bi\n0.373987 0.126013 0.873987 Bi\n0.626013 0.626013 0.626013 Bi\n0.873010 0.126990 0.626990 Sb\n0.126990 0.626990 0.873010 Sb\n0.626990 0.873010 0.126990 Sb\n0.373010 0.373010 0.373010 Sb\n0.490435 0.509565 0.009565 Pt\n0.509565 0.009565 0.490435 Pt\n0.009565 0.490435 0.509565 Pt\n0.990435 0.990435 0.990435 Pt\n",
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"volume": 301.36753420661677,
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{
"id": "mp-1213819",
"created_at": "2022-09-04T14:45:23.987237Z",
"structure_string": "Co2 Se2 Cl2 O12\n1.0\n6.765291 0.000000 0.000000\n2.364301 6.659755 0.000000\n2.922562 2.458064 6.447625\nCo Se Cl O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.787237 0.796763 0.987116 Se\n0.212763 0.203237 0.012884 Se\n0.870911 0.356290 0.383500 Cl\n0.129089 0.643710 0.616500 Cl\n0.759682 0.953572 0.507224 O\n0.240318 0.046428 0.492776 O\n0.574446 0.777972 0.915869 O\n0.425554 0.222028 0.084131 O\n0.880637 0.012286 0.773457 O\n0.119363 0.987714 0.226543 O\n0.511771 0.558842 0.741737 O\n0.488229 0.441158 0.258263 O\n0.672474 0.902927 0.172173 O\n0.327526 0.097073 0.827827 O\n0.775598 0.388245 0.898795 O\n0.224402 0.611755 0.101205 O\n",
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{
"id": "mp-1232343",
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"structure_string": "Sr6 La2 Ta2 Al6 O24\n1.0\n5.465792 -5.495980 0.000000\n5.465792 5.495980 0.000000\n0.000000 0.000000 7.801814\nSr La Ta Al O\n6 2 2 6 24\ndirect\n0.500000 0.000000 0.261569 Sr\n0.500000 0.000000 0.738431 Sr\n0.000000 0.500000 0.261569 Sr\n0.000000 0.000000 0.262172 Sr\n0.000000 0.500000 0.738431 Sr\n0.000000 0.000000 0.737828 Sr\n0.500000 0.500000 0.263543 La\n0.500000 0.500000 0.736457 La\n0.752593 0.247407 0.000000 Ta\n0.247407 0.752593 0.000000 Ta\n0.749661 0.749661 0.000000 Al\n0.752440 0.247560 0.500000 Al\n0.752559 0.752559 0.500000 Al\n0.250339 0.250339 0.000000 Al\n0.247441 0.247441 0.500000 Al\n0.247560 0.752440 0.500000 Al\n0.504478 0.744610 0.000000 O\n0.495522 0.255390 0.000000 O\n0.499150 0.742023 0.500000 O\n0.500850 0.257977 0.500000 O\n0.994297 0.749178 0.000000 O\n0.005703 0.250822 0.000000 O\n0.000646 0.749626 0.500000 O\n0.999354 0.250374 0.500000 O\n0.746138 0.253862 0.255281 O\n0.744817 0.744817 0.249991 O\n0.746138 0.253862 0.744719 O\n0.744817 0.744817 0.750009 O\n0.255183 0.255183 0.249991 O\n0.253862 0.746138 0.255281 O\n0.255183 0.255183 0.750009 O\n0.253862 0.746138 0.744719 O\n0.744610 0.504478 0.000000 O\n0.749178 0.994297 0.000000 O\n0.742023 0.499150 0.500000 O\n0.749626 0.000646 0.500000 O\n0.255390 0.495522 0.000000 O\n0.250822 0.005703 0.000000 O\n0.257977 0.500850 0.500000 O\n0.250374 0.999354 0.500000 O\n",
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{
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"structure_string": "Dy1 Al1 Co4\n1.0\n0.000000 0.000000 -3.874478\n-5.027693 -0.000225 0.000000\n-2.513651 4.353608 0.000000\nDy Al Co\n1 1 4\ndirect\n0.000000 0.000069 0.000007 Dy\n0.000000 0.333395 0.333193 Al\n0.000000 0.666644 0.666745 Co\n0.500000 0.502555 0.502536 Co\n0.500000 0.502458 0.995038 Co\n0.500000 0.994778 0.502581 Co\n",
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{
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"structure_string": "Tb3 Ga8 Ag3\n1.0\n4.406352 0.000000 0.000000\n2.203177 -6.486143 4.786336\n2.203177 -6.486143 -4.786336\nTb Ga Ag\n3 8 3\ndirect\n0.500000 0.500000 0.500000 Tb\n0.204755 0.795245 0.795245 Tb\n0.795245 0.204755 0.204755 Tb\n0.357660 0.361779 0.922900 Ga\n0.642340 0.638221 0.077100 Ga\n0.357660 0.922900 0.361779 Ga\n0.642340 0.077100 0.638221 Ga\n0.157683 0.473868 0.210766 Ga\n0.842317 0.526132 0.789234 Ga\n0.157683 0.210766 0.473868 Ga\n0.842317 0.789234 0.526132 Ga\n0.500000 0.000000 0.000000 Ag\n0.000000 0.810778 0.189222 Ag\n0.000000 0.189222 0.810778 Ag\n",
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{
"id": "mp-568517",
"created_at": "2022-09-04T14:45:27.216781Z",
"structure_string": "Tl2 In2 Se4\n1.0\n-4.072494 4.072494 3.548387\n4.072494 -4.072494 3.548387\n4.072494 4.072494 -3.548387\nTl In Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.250000 0.250000 0.000000 In\n0.750000 0.750000 0.000000 In\n0.819234 0.680766 0.500000 Se\n0.680766 0.180766 0.861532 Se\n0.319234 0.819234 0.138468 Se\n0.180766 0.319234 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"In",
"Se"
],
"chemical_system": "In-Se-Tl",
"density": 6.731254657433761,
"density_atomic": 0.03398428286683512,
"volume": 235.4029370384952,
"volume_molar": 17.720370277040445,
"formula_full": "Tl2 In2 Se4",
"formula_reduced": "TlInSe2",
"formula_anonymous": "ABC2",
"energy": -27.61058668,
"energy_per_atom": -3.451323335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.72258668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.288000Z",
"spacegroup": 140
}
]
}