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{
"id": "mp-1100624",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.430968 7.662504 0.000000\n-1.430968 7.662504 0.000000\n0.000000 0.758538 13.241780\nLi Mn Co O\n9 2 5 16\ndirect\n0.432835 0.432835 0.204241 Li\n0.309991 0.309991 0.550920 Li\n0.188203 0.188203 0.934098 Li\n0.066317 0.066317 0.316880 Li\n0.934789 0.934789 0.671691 Li\n0.809622 0.809622 0.076770 Li\n0.690111 0.690111 0.438731 Li\n0.565113 0.565113 0.805520 Li\n0.875028 0.875028 0.375909 Li\n0.001589 0.001589 0.004893 Mn\n0.371991 0.371991 0.873197 Mn\n0.748265 0.748265 0.740042 Co\n0.631896 0.631896 0.126619 Co\n0.494151 0.494151 0.482412 Co\n0.256630 0.256630 0.270400 Co\n0.118395 0.118395 0.624604 Co\n0.420293 0.420293 0.038263 O\n0.278638 0.278638 0.402432 O\n0.159627 0.159627 0.776289 O\n0.044679 0.044679 0.141581 O\n0.916058 0.916058 0.523961 O\n0.788170 0.788170 0.901206 O\n0.664693 0.664693 0.274363 O\n0.532990 0.532990 0.657160 O\n0.475317 0.475317 0.349184 O\n0.339419 0.339419 0.716906 O\n0.211039 0.211039 0.092904 O\n0.082831 0.082831 0.477722 O\n0.961289 0.961289 0.864107 O\n0.836533 0.836533 0.222476 O\n0.710925 0.710925 0.595808 O\n0.582572 0.582572 0.968713 O\n",
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{
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"created_at": "2022-09-04T14:47:43.433618Z",
"structure_string": "Cr1 Ga4\n1.0\n-2.836510 2.836510 2.836510\n2.836510 -2.836510 2.836510\n2.836510 2.836510 -2.836510\nCr Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
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"updated_at": "2021-11-28T01:38:19.514000Z",
"spacegroup": 229
},
{
"id": "mp-1224827",
"created_at": "2022-09-04T14:47:46.315616Z",
"structure_string": "Fe3 Ni1\n1.0\n8.322986 -1.251690 0.000000\n8.322986 1.251690 0.000000\n8.134745 0.000000 2.159802\nFe Ni\n3 1\ndirect\n0.250132 0.250132 0.250132 Fe\n0.500000 0.500000 0.500000 Fe\n0.749868 0.749868 0.749868 Fe\n0.000000 0.000000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:47:44.703820Z",
"structure_string": "Ba2 Y2 Co4 O10\n1.0\n3.947771 0.000000 0.000000\n0.000000 7.584281 0.000000\n0.000000 0.000000 7.858180\nBa Y Co O\n2 2 4 10\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.727934 0.750000 Co\n0.500000 0.272066 0.250000 Co\n0.500000 0.751169 0.250000 Co\n0.500000 0.248831 0.750000 Co\n0.000000 0.689317 0.750000 O\n0.500000 0.687207 0.496885 O\n0.000000 0.685458 0.250000 O\n0.500000 0.008519 0.750000 O\n0.000000 0.314542 0.750000 O\n0.000000 0.310683 0.250000 O\n0.500000 0.312793 0.996885 O\n0.500000 0.312793 0.503115 O\n0.500000 0.687207 0.003115 O\n0.500000 0.991481 0.250000 O\n",
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"volume": 235.2818034305873,
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"formula_full": "Ba2 Y2 Co4 O10",
"formula_reduced": "BaYCo2O5",
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"energy": -137.37325707,
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{
"id": "mp-1022595",
"created_at": "2022-09-04T14:47:45.248492Z",
"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.820355 0.000000 0.000000\n0.000000 6.173175 0.000000\n0.000000 0.000000 10.606017\nMg Zn Mo\n12 2 2\ndirect\n0.000000 0.264507 0.090720 Mg\n0.000000 0.735493 0.090720 Mg\n0.000000 0.500000 0.833414 Mg\n0.500000 0.242679 0.915787 Mg\n0.500000 0.757321 0.915787 Mg\n0.500000 0.500000 0.665593 Mg\n0.000000 0.764507 0.590720 Mg\n0.000000 0.235493 0.590720 Mg\n0.000000 0.000000 0.333414 Mg\n0.500000 0.742679 0.415787 Mg\n0.500000 0.257321 0.415787 Mg\n0.500000 0.000000 0.165593 Mg\n0.000000 0.500000 0.318208 Zn\n0.000000 0.000000 0.818208 Zn\n0.500000 0.500000 0.169771 Mo\n0.500000 0.000000 0.669771 Mo\n",
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"elements": [
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"density": 3.232441577520164,
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"formula_full": "Mg12 Zn2 Mo2",
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"energy": -40.54233436,
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{
"id": "mp-1194040",
"created_at": "2022-09-04T14:47:46.624973Z",
"structure_string": "Mn10 Al16\n1.0\n6.300771 3.637752 2.563169\n-6.300771 3.637752 2.563169\n0.000000 -7.275504 2.563169\nMn Al\n10 16\ndirect\n0.150879 0.150879 0.150879 Mn\n0.788945 0.000882 0.000882 Mn\n0.000882 0.000882 0.788945 Mn\n0.000882 0.788945 0.000882 Mn\n0.328939 0.987635 0.987635 Mn\n0.987635 0.987635 0.328939 Mn\n0.987635 0.328939 0.987635 Mn\n0.021125 0.367794 0.367794 Mn\n0.367794 0.367794 0.021125 Mn\n0.367794 0.021125 0.367794 Mn\n0.689316 0.689316 0.689316 Al\n0.999503 0.641429 0.641429 Al\n0.641429 0.641429 0.999503 Al\n0.641429 0.999503 0.641429 Al\n0.556103 0.336347 0.336347 Al\n0.336347 0.336347 0.556103 Al\n0.336347 0.556103 0.336347 Al\n0.382486 0.737465 0.737465 Al\n0.737465 0.737465 0.382486 Al\n0.737465 0.382486 0.737465 Al\n0.046554 0.673109 0.279136 Al\n0.673109 0.279136 0.046554 Al\n0.279136 0.046554 0.673109 Al\n0.046554 0.279136 0.673109 Al\n0.279136 0.673109 0.046554 Al\n0.673109 0.046554 0.279136 Al\n",
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"formula_full": "Mn10 Al16",
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{
"id": "mp-504732",
"created_at": "2022-09-04T14:47:44.317771Z",
"structure_string": "Ti12 Mn12 O4\n1.0\n0.000000 5.946461 5.946461\n5.946461 0.000000 5.946461\n5.946461 5.946461 0.000000\nTi Mn O\n12 12 4\ndirect\n0.932035 0.932035 0.567965 Ti\n0.682035 0.317965 0.317965 Ti\n0.317965 0.682035 0.682035 Ti\n0.682035 0.682035 0.317965 Ti\n0.682035 0.317965 0.682035 Ti\n0.317965 0.682035 0.317965 Ti\n0.567965 0.932035 0.567965 Ti\n0.567965 0.932035 0.932035 Ti\n0.932035 0.567965 0.567965 Ti\n0.932035 0.567965 0.932035 Ti\n0.317965 0.317965 0.682035 Ti\n0.567965 0.567965 0.932035 Ti\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.911290 0.266130 0.911290 Mn\n0.338710 0.338710 0.983870 Mn\n0.983870 0.338710 0.338710 Mn\n0.338710 0.338710 0.338710 Mn\n0.266130 0.911290 0.911290 Mn\n0.911290 0.911290 0.911290 Mn\n0.911290 0.911290 0.266130 Mn\n0.338710 0.983870 0.338710 Mn\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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{
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"structure_string": "Cs1 Hf1 Mg14\n1.0\n6.638093 -0.000000 0.000000\n-3.319047 5.748757 -0.000000\n0.000000 -0.000000 10.463967\nCs Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Cs\n0.166667 0.333333 0.625000 Hf\n0.174283 0.837141 0.125000 Mg\n0.164912 0.832455 0.625000 Mg\n0.662859 0.325717 0.125000 Mg\n0.667545 0.335088 0.625000 Mg\n0.662859 0.837141 0.125000 Mg\n0.667545 0.832455 0.625000 Mg\n0.337939 0.162061 0.392882 Mg\n0.337939 0.162061 0.857118 Mg\n0.337939 0.675878 0.392882 Mg\n0.337939 0.675878 0.857118 Mg\n0.824122 0.162061 0.392882 Mg\n0.824122 0.162061 0.857118 Mg\n0.833333 0.666667 0.371818 Mg\n0.833333 0.666667 0.878182 Mg\n",
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{
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{
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"structure_string": "Sm4 As8 O8\n1.0\n-5.406306 5.406306 7.480640\n5.406306 -5.406306 7.480640\n5.406306 5.406306 -7.480640\nSm As O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Sm\n0.375000 0.125000 0.250000 Sm\n0.875000 0.625000 0.750000 Sm\n0.875000 0.125000 0.250000 Sm\n0.685293 0.320427 0.364866 As\n0.955561 0.320427 0.635134 As\n0.070427 0.205561 0.135134 As\n0.794439 0.929573 0.864866 As\n0.064707 0.929573 0.135134 As\n0.070427 0.935293 0.864866 As\n0.679573 0.044439 0.364866 As\n0.679573 0.314707 0.635134 As\n0.487889 0.271992 0.215897 O\n0.056095 0.271992 0.784103 O\n0.021992 0.306095 0.284103 O\n0.693905 0.978008 0.715897 O\n0.262111 0.978008 0.284103 O\n0.021992 0.737889 0.715897 O\n0.728008 0.943905 0.215897 O\n0.728008 0.512111 0.784103 O\n",
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"id": "mp-1212952",
"created_at": "2022-09-04T14:47:56.774311Z",
"structure_string": "Dy12 Cr4 S24\n1.0\n3.781903 0.000000 0.000000\n0.000000 13.271301 0.000000\n0.000000 0.000000 15.975210\nDy Cr S\n12 4 24\ndirect\n0.000000 0.550029 0.280591 Dy\n0.000000 0.449971 0.719409 Dy\n0.500000 0.949971 0.780591 Dy\n0.500000 0.050029 0.219409 Dy\n0.000000 0.754430 0.097459 Dy\n0.000000 0.245570 0.902541 Dy\n0.500000 0.745570 0.597459 Dy\n0.500000 0.254430 0.402541 Dy\n0.000000 0.319607 0.148422 Dy\n0.000000 0.680393 0.851578 Dy\n0.500000 0.180393 0.648422 Dy\n0.500000 0.819607 0.351578 Dy\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.120765 0.107436 S\n0.000000 0.879235 0.892564 S\n0.500000 0.379235 0.607436 S\n0.500000 0.620765 0.392564 S\n0.000000 0.187486 0.289437 S\n0.000000 0.812514 0.710563 S\n0.500000 0.312514 0.789437 S\n0.500000 0.687486 0.210563 S\n0.000000 0.179931 0.521403 S\n0.000000 0.820069 0.478597 S\n0.500000 0.320069 0.021403 S\n0.500000 0.679931 0.978597 S\n0.000000 0.523889 0.097169 S\n0.000000 0.476111 0.902831 S\n0.500000 0.976111 0.597169 S\n0.500000 0.023889 0.402831 S\n0.000000 0.103611 0.754536 S\n0.000000 0.896389 0.245464 S\n0.500000 0.396389 0.254536 S\n0.500000 0.603611 0.745464 S\n0.000000 0.417320 0.425366 S\n0.000000 0.582680 0.574634 S\n0.500000 0.082680 0.925366 S\n0.500000 0.917320 0.074634 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"S"
],
"chemical_system": "Cr-Dy-S",
"density": 6.06292403902021,
"density_atomic": 0.049887246106716784,
"volume": 801.8081397885467,
"volume_molar": 12.071503700800964,
"formula_full": "Dy12 Cr4 S24",
"formula_reduced": "Dy3CrS6",
"formula_anonymous": "AB3C6",
"energy": -274.4185661,
"energy_per_atom": -6.8604641525000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.3465661,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0063652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.239000Z",
"spacegroup": 58
}
]
}