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{
"id": "mp-1187119",
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{
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{
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"structure_string": "Ce1 Er4 S7\n1.0\n1.900371 6.469071 0.000000\n-1.900371 6.469071 0.000000\n0.000000 2.940113 11.262330\nCe Er S\n1 4 7\ndirect\n0.887515 0.887515 0.420710 Ce\n0.699803 0.699803 0.186288 Er\n0.300766 0.300766 0.813269 Er\n0.113293 0.113293 0.580991 Er\n0.000015 0.000015 0.998222 Er\n0.045858 0.045858 0.208727 S\n0.957096 0.957096 0.785342 S\n0.342115 0.342115 0.050330 S\n0.659074 0.659074 0.949144 S\n0.736713 0.736713 0.653566 S\n0.252320 0.252320 0.349337 S\n0.505433 0.505433 0.504073 S\n",
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{
"id": "mp-776697",
"created_at": "2022-09-04T14:39:33.678397Z",
"structure_string": "Na10 Bi4 As2 C8 O32\n1.0\n0.000000 7.381855 7.513700\n7.348335 0.000000 7.513700\n7.348335 7.381855 0.000000\nNa Bi As C O\n10 4 2 8 32\ndirect\n0.821490 0.422558 0.568094 Na\n0.063393 0.682088 0.427361 Na\n0.682088 0.063393 0.827158 Na\n0.062142 0.681906 0.827442 Na\n0.822639 0.422842 0.186607 Na\n0.422558 0.821490 0.187858 Na\n0.422842 0.822639 0.567912 Na\n0.681283 0.681283 0.818717 Na\n0.681906 0.062142 0.428510 Na\n0.431283 0.431283 0.568717 Na\n0.753239 0.241871 0.003647 Bi\n0.246353 0.248757 0.496761 Bi\n0.241871 0.753239 0.001243 Bi\n0.248757 0.246353 0.008129 Bi\n0.874652 0.874652 0.625348 As\n0.624652 0.624652 0.375348 As\n0.475371 0.087081 0.217330 C\n0.087081 0.475371 0.220218 C\n0.469899 0.471122 0.221582 C\n0.471122 0.469899 0.837397 C\n0.032670 0.029782 0.774629 C\n0.029782 0.032670 0.162919 C\n0.028418 0.412603 0.780101 C\n0.412603 0.028418 0.778878 C\n0.901633 0.148139 0.783936 O\n0.361706 0.078040 0.208478 O\n0.078040 0.361706 0.351776 O\n0.040951 0.414483 0.647895 O\n0.083708 0.466064 0.101861 O\n0.806575 0.805671 0.558889 O\n0.805671 0.806575 0.828865 O\n0.099473 0.598191 0.208401 O\n0.598191 0.099473 0.093935 O\n0.354072 0.458535 0.352246 O\n0.458535 0.354072 0.835147 O\n0.790621 0.074820 0.567130 O\n0.074820 0.790621 0.567428 O\n0.041522 0.898224 0.888294 O\n0.898224 0.041522 0.171960 O\n0.353330 0.602105 0.835517 O\n0.148139 0.901633 0.166292 O\n0.600580 0.455691 0.838869 O\n0.455691 0.600580 0.104861 O\n0.691111 0.421135 0.443425 O\n0.421135 0.691111 0.444329 O\n0.041599 0.156065 0.150527 O\n0.156065 0.041599 0.651809 O\n0.897754 0.414853 0.895928 O\n0.414853 0.897754 0.791465 O\n0.682572 0.682870 0.175179 O\n0.682870 0.682572 0.459379 O\n0.414483 0.040951 0.896670 O\n0.466064 0.083708 0.348367 O\n0.411131 0.145139 0.649420 O\n0.145139 0.411131 0.794309 O\n0.602105 0.353330 0.209049 O\n",
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"elements": [
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"density": 3.7151048247275953,
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"volume": 815.1514469322179,
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"formula_full": "Na10 Bi4 As2 C8 O32",
"formula_reduced": "Na5Bi2As(CO4)4",
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"energy": -374.66107352,
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"spacegroup": 43
},
{
"id": "mp-1175411",
"created_at": "2022-09-04T14:39:33.695783Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.907515 0.000000 0.000000\n-1.528835 -6.309676 0.000000\n-1.732927 0.107419 -7.630488\nLi Mn Co O\n9 2 5 16\ndirect\n0.866117 0.870105 0.619262 Li\n0.872922 0.376885 0.126021 Li\n0.133883 0.129895 0.380738 Li\n0.127078 0.623115 0.873979 Li\n0.379995 0.378684 0.127868 Li\n0.379398 0.869834 0.619555 Li\n0.620005 0.621316 0.872132 Li\n0.620602 0.130166 0.380445 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.263277 0.256753 0.741690 Co\n0.247374 0.752064 0.251767 Co\n0.500000 0.000000 0.000000 Co\n0.736723 0.743247 0.258310 Co\n0.752626 0.247936 0.748233 Co\n0.709433 0.950377 0.817238 O\n0.707493 0.450449 0.316244 O\n0.949443 0.203356 0.555465 O\n0.950198 0.707132 0.073027 O\n0.177980 0.461989 0.322918 O\n0.189123 0.954632 0.836557 O\n0.444992 0.706673 0.060086 O\n0.451042 0.187370 0.585650 O\n0.050557 0.796644 0.444535 O\n0.049802 0.292868 0.926973 O\n0.290567 0.049623 0.182762 O\n0.292507 0.549551 0.683756 O\n0.555008 0.293327 0.939914 O\n0.548958 0.812630 0.414350 O\n0.822020 0.538011 0.677082 O\n0.810877 0.045368 0.163443 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1222148",
"created_at": "2022-09-04T14:39:33.709258Z",
"structure_string": "Mn4 Co11 Ge5\n1.0\n16.551347 -2.026876 0.000000\n16.551347 2.026876 0.000000\n16.303136 0.000000 3.501867\nMn Co Ge\n4 11 5\ndirect\n0.600139 0.600139 0.600139 Mn\n0.200011 0.200011 0.200011 Mn\n0.799989 0.799989 0.799989 Mn\n0.399861 0.399861 0.399861 Mn\n0.750019 0.750019 0.750019 Co\n0.549975 0.549975 0.549975 Co\n0.149966 0.149966 0.149966 Co\n0.349822 0.349822 0.349822 Co\n0.950155 0.950155 0.950155 Co\n0.049845 0.049845 0.049845 Co\n0.850034 0.850034 0.850034 Co\n0.450025 0.450025 0.450025 Co\n0.650178 0.650178 0.650178 Co\n0.249981 0.249981 0.249981 Co\n0.000000 0.000000 0.000000 Co\n0.099950 0.099950 0.099950 Ge\n0.900050 0.900050 0.900050 Ge\n0.500000 0.500000 0.500000 Ge\n0.699762 0.699762 0.699762 Ge\n0.300238 0.300238 0.300238 Ge\n",
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{
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"structure_string": "Rb2 S1 Cl6 F1\n1.0\n0.000000 5.019538 5.019538\n5.019538 0.000000 5.019538\n5.019538 5.019538 0.000000\nRb S Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.229588 0.770412 0.770412 Cl\n0.229588 0.770412 0.229588 Cl\n0.770412 0.229588 0.770412 Cl\n0.770412 0.770412 0.229588 Cl\n0.229588 0.229588 0.770412 Cl\n0.770412 0.229588 0.229588 Cl\n0.500000 0.500000 0.500000 F\n",
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{
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"structure_string": "Li4 Ti1 Cr2 Ni3 P6 O24\n1.0\n8.527964 0.000000 0.000000\n4.047963 7.533679 0.000000\n4.209536 2.511498 7.224208\nLi Ti Cr Ni P O\n4 1 2 3 6 24\ndirect\n0.639092 0.850116 0.254845 Li\n0.356724 0.143611 0.697506 Li\n0.149818 0.699997 0.360978 Li\n0.703954 0.365268 0.153548 Li\n0.150309 0.152886 0.149795 Ti\n0.008212 0.995335 0.987958 Cr\n0.499268 0.492461 0.512636 Cr\n0.853164 0.851770 0.856631 Ni\n0.646258 0.646732 0.643854 Ni\n0.350974 0.352244 0.351448 Ni\n0.039704 0.454118 0.756368 P\n0.750791 0.042940 0.452389 P\n0.454172 0.760215 0.045561 P\n0.559792 0.255543 0.955063 P\n0.249697 0.949625 0.547633 P\n0.954626 0.552720 0.251833 P\n0.491300 0.740550 0.866576 O\n0.888866 0.476891 0.696525 O\n0.747590 0.090960 0.937208 O\n0.706744 0.892732 0.444543 O\n0.388114 0.186245 0.017171 O\n0.553888 0.415872 0.772376 O\n0.098824 0.912192 0.735633 O\n0.420741 0.769233 0.523508 O\n0.988613 0.590766 0.846603 O\n0.756555 0.554263 0.400492 O\n0.092891 0.240277 0.896920 O\n0.816163 0.978395 0.610560 O\n0.179994 0.014714 0.381144 O\n0.927314 0.750454 0.100880 O\n0.234783 0.456408 0.589019 O\n0.019084 0.390179 0.178813 O\n0.578770 0.233457 0.457417 O\n0.897598 0.109849 0.252962 O\n0.441938 0.583696 0.225511 O\n0.595109 0.826787 0.039475 O\n0.309892 0.105769 0.521823 O\n0.240665 0.903505 0.094886 O\n0.102551 0.523750 0.320612 O\n0.532458 0.310475 0.111298 O\n",
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{
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"structure_string": "Sm2 H6 O6\n1.0\n3.635022 0.000000 0.000000\n0.000000 6.413617 0.000000\n0.000000 3.147449 5.686947\nSm H O\n2 6 6\ndirect\n0.750000 0.659993 0.672509 Sm\n0.250000 0.340007 0.327491 Sm\n0.750000 0.727600 0.136217 H\n0.750000 0.129256 0.144176 H\n0.750000 0.141866 0.696484 H\n0.250000 0.272400 0.863783 H\n0.250000 0.870744 0.855824 H\n0.250000 0.858134 0.303516 H\n0.750000 0.609713 0.083135 O\n0.750000 0.083600 0.310862 O\n0.750000 0.314339 0.595058 O\n0.250000 0.390287 0.916865 O\n0.250000 0.916400 0.689138 O\n0.250000 0.685661 0.404942 O\n",
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{
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"structure_string": "Ga2 O2\n1.0\n1.671573 -2.895250 0.000000\n1.671573 2.895250 0.000000\n0.000000 0.000000 5.866358\nGa O\n2 2\ndirect\n0.666667 0.333333 0.504381 Ga\n0.333333 0.666667 0.004381 Ga\n0.666667 0.333333 0.870621 O\n0.333333 0.666667 0.370621 O\n",
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"updated_at": "2021-11-28T01:34:38.382000Z",
"spacegroup": 186
},
{
"id": "mp-1248231",
"created_at": "2022-09-04T14:39:33.751477Z",
"structure_string": "Al8 Si16 H8 C48 N8 Cl24\n1.0\n16.480171 0.000000 0.000000\n0.000000 9.105518 0.000000\n0.000000 0.000000 17.609406\nAl Si H C N Cl\n8 16 8 48 8 24\ndirect\n0.850445 0.017482 0.913280 Al\n0.350445 0.482518 0.086720 Al\n0.149555 0.517482 0.586720 Al\n0.649555 0.982518 0.413280 Al\n0.149555 0.982518 0.086720 Al\n0.649555 0.517482 0.913280 Al\n0.850445 0.482518 0.413280 Al\n0.350445 0.017482 0.586720 Al\n0.090845 0.161789 0.815488 Si\n0.590845 0.338211 0.184512 Si\n0.909155 0.661789 0.684512 Si\n0.409155 0.838211 0.315488 Si\n0.909155 0.838211 0.184512 Si\n0.409155 0.661789 0.815488 Si\n0.090845 0.338211 0.315488 Si\n0.590845 0.161789 0.684512 Si\n0.889057 0.379971 0.929394 Si\n0.389057 0.120029 0.070606 Si\n0.110943 0.879971 0.570606 Si\n0.610943 0.620029 0.429394 Si\n0.110943 0.620029 0.070606 Si\n0.610943 0.879971 0.929394 Si\n0.889057 0.120029 0.429394 Si\n0.389057 0.379971 0.570606 Si\n0.921008 0.178066 0.992359 H\n0.421008 0.321934 0.007641 H\n0.078992 0.678066 0.507641 H\n0.578992 0.821934 0.492359 H\n0.078992 0.821934 0.007641 H\n0.578992 0.678066 0.992359 H\n0.921008 0.321934 0.492359 H\n0.421008 0.178066 0.507641 H\n0.159887 -0.000067 0.782657 C\n0.659887 0.500067 0.217343 C\n0.840113 0.499933 0.717343 C\n0.340113 1.000067 0.282657 C\n0.840113 1.000067 0.217343 C\n0.340113 0.499933 0.782657 C\n0.159887 0.500067 0.282657 C\n0.659887 -0.000067 0.717343 C\n0.100907 0.025360 0.728097 C\n0.600907 0.474640 0.271903 C\n0.899093 0.525360 0.771903 C\n0.399093 0.974640 0.228097 C\n0.899093 0.974640 0.271903 C\n0.399093 0.525360 0.728097 C\n0.100907 0.474640 0.228097 C\n0.600907 0.025360 0.771903 C\n0.977507 0.486816 0.966646 C\n0.477507 0.013184 0.033354 C\n0.022493 0.986816 0.533354 C\n0.522493 0.513184 0.466646 C\n0.022493 0.513184 0.033354 C\n0.522493 0.986816 0.966646 C\n0.977507 0.013184 0.466646 C\n0.477507 0.486816 0.533354 C\n0.921289 0.485492 0.842487 C\n0.421289 0.014508 0.157513 C\n0.078711 0.985492 0.657513 C\n0.578711 0.514508 0.342487 C\n0.078711 0.514508 0.157513 C\n0.578711 0.985492 0.842487 C\n0.921289 0.014508 0.342487 C\n0.421289 0.485492 0.657513 C\n0.185654 0.049598 0.848326 C\n0.685654 0.450402 0.151674 C\n0.814346 0.549598 0.651674 C\n0.314346 0.950402 0.348326 C\n0.814346 0.950402 0.151674 C\n0.314346 0.549598 0.848326 C\n0.185654 0.450402 0.348326 C\n0.685654 0.049598 0.651674 C\n0.982904 0.536024 0.893325 C\n0.482904 0.963976 0.106675 C\n0.017096 0.036024 0.606675 C\n0.517096 0.463976 0.393325 C\n0.017096 0.463976 0.106675 C\n0.517096 0.036024 0.893325 C\n0.982904 0.963976 0.393325 C\n0.482904 0.536024 0.606675 C\n0.884986 0.197653 0.945586 N\n0.384986 0.302347 0.054414 N\n0.115014 0.697653 0.554414 N\n0.615014 0.802347 0.445586 N\n0.115014 0.802347 0.054414 N\n0.615014 0.697653 0.945586 N\n0.884986 0.302347 0.445586 N\n0.384986 0.197653 0.554414 N\n0.919295 0.852775 0.969521 Cl\n0.419295 0.647225 0.030479 Cl\n0.080705 0.352775 0.530479 Cl\n0.580705 0.147225 0.469521 Cl\n0.080705 0.147225 0.030479 Cl\n0.580705 0.352775 0.969521 Cl\n0.919295 0.647225 0.469521 Cl\n0.419295 0.852775 0.530479 Cl\n0.838628 0.981461 0.794974 Cl\n0.338628 0.518539 0.205026 Cl\n0.161372 0.481461 0.705026 Cl\n0.661372 0.018539 0.294974 Cl\n0.161372 0.018539 0.205026 Cl\n0.661372 0.481461 0.794974 Cl\n0.838628 0.518539 0.294974 Cl\n0.338628 0.981461 0.705026 Cl\n0.721402 0.997288 0.970738 Cl\n0.221402 0.502712 0.029262 Cl\n0.278598 0.497288 0.529262 Cl\n0.778598 0.002712 0.470738 Cl\n0.278598 0.002712 0.029262 Cl\n0.778598 0.497288 0.970738 Cl\n0.721402 0.502712 0.470738 Cl\n0.221402 0.997288 0.529262 Cl\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Al",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-Si",
"density": 1.3904810539137955,
"density_atomic": 0.0423844883776666,
"volume": 2642.47615783456,
"volume_molar": 14.208360158414015,
"formula_full": "Al8 Si16 H8 C48 N8 Cl24",
"formula_reduced": "AlSi2HC6NCl3",
"formula_anonymous": "ABCD2E3F6",
"energy": -691.19085684,
"energy_per_atom": -6.171346936071429,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -673.56685684,
"band_gap": 1.0668,
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"total_magnetization": 7.9999998,
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"updated_at": "2021-11-28T01:34:32.262000Z",
"spacegroup": 61
},
{
"id": "mp-1174593",
"created_at": "2022-09-04T14:39:33.754327Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.494516 6.320881 0.000000\n-1.494516 6.320881 0.000000\n0.000000 4.801332 13.643023\nLi Mn Co O\n8 2 4 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.064667 0.064667 0.152908 Li\n0.636847 0.636847 0.299261 Li\n0.935333 0.935333 0.847092 Li\n0.363153 0.363153 0.700739 Li\n0.210353 0.210353 0.431767 Li\n0.789647 0.789647 0.568233 Li\n0.500000 0.500000 0.500000 Li\n0.211959 0.211959 0.927319 Mn\n0.788041 0.788041 0.072681 Mn\n0.361462 0.361462 0.223152 Co\n0.931114 0.931114 0.370113 Co\n0.068886 0.068886 0.629887 Co\n0.638538 0.638538 0.776848 Co\n0.656073 0.656073 0.026896 O\n0.227539 0.227539 0.163767 O\n0.792936 0.792936 0.313495 O\n0.081719 0.081719 0.892784 O\n0.505283 0.505283 0.752884 O\n0.360434 0.360434 0.456269 O\n0.935038 0.935038 0.612439 O\n0.343927 0.343927 0.973104 O\n0.918281 0.918281 0.107216 O\n0.494717 0.494717 0.247116 O\n0.772461 0.772461 0.836233 O\n0.207064 0.207064 0.686505 O\n0.064962 0.064962 0.387561 O\n0.639566 0.639566 0.543731 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.027166501941382,
"density_atomic": 0.10862736411873988,
"volume": 257.7619389658887,
"volume_molar": 5.543852425082538,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.37236666,
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"updated_at": "2021-11-28T01:34:31.597000Z",
"spacegroup": 12
}
]
}