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{
"id": "mp-1104680",
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"structure_string": "Cr4 Fe2 O8\n1.0\n-3.052219 3.046529 -4.218722\n3.012568 -3.046048 -4.189598\n-3.060214 -3.054033 -4.218351\nCr Fe O\n4 2 8\ndirect\n0.999994 0.999982 0.500010 Cr\n0.000004 0.500004 0.999998 Cr\n0.000005 0.500004 0.499998 Cr\n0.499997 0.500004 0.000002 Cr\n0.625323 0.875219 0.250052 Fe\n0.374678 0.124780 0.749955 Fe\n0.758555 0.730344 0.528686 O\n0.231671 0.259651 0.027430 O\n0.787118 0.260145 0.471504 O\n0.760061 0.288795 0.970826 O\n0.241444 0.269658 0.471313 O\n0.768327 0.740353 0.972564 O\n0.212881 0.739853 0.528493 O\n0.239942 0.711210 0.029171 O\n",
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{
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"structure_string": "Ca2 B4 O12\n1.0\n5.122603 4.824756 0.000000\n-5.122603 4.824756 0.000000\n0.000000 0.323028 4.497528\nCa B O\n2 4 12\ndirect\n0.223663 0.776337 0.750000 Ca\n0.776337 0.223663 0.250000 Ca\n0.870003 0.736499 0.323145 B\n0.263501 0.129997 0.176855 B\n0.129997 0.263501 0.676855 B\n0.736499 0.870003 0.823145 B\n0.885765 0.799530 0.626422 O\n0.200470 0.114235 0.873578 O\n0.114235 0.200470 0.373578 O\n0.799530 0.885765 0.126422 O\n0.765915 0.553715 0.321876 O\n0.446285 0.234085 0.178124 O\n0.234085 0.446285 0.678124 O\n0.553715 0.765915 0.821876 O\n0.054800 0.679979 0.207941 O\n0.320021 0.945200 0.292059 O\n0.945200 0.320021 0.792059 O\n0.679979 0.054800 0.707941 O\n",
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{
"id": "mp-1100628",
"created_at": "2022-09-04T14:39:36.900284Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.463109 6.413486 0.000000\n-1.463109 6.413486 0.000000\n0.000000 0.478542 15.430513\nLi Mn Co O\n9 2 5 16\ndirect\n0.688973 0.688973 0.941008 Li\n0.060748 0.060748 0.804291 Li\n0.436884 0.436884 0.682376 Li\n0.312973 0.312973 0.065590 Li\n0.938510 0.938510 0.195201 Li\n0.556970 0.556970 0.311534 Li\n0.816895 0.816895 0.556920 Li\n0.190305 0.190305 0.443684 Li\n0.496901 0.496901 0.501324 Li\n0.000635 0.000635 0.999767 Mn\n0.747526 0.747526 0.748779 Mn\n0.373754 0.373754 0.874737 Co\n0.111400 0.111400 0.615393 Co\n0.881433 0.881433 0.379286 Co\n0.253723 0.253723 0.251365 Co\n0.628064 0.628064 0.128398 Co\n0.530300 0.530300 0.918618 O\n0.893033 0.893033 0.784211 O\n0.274656 0.274656 0.668235 O\n0.146824 0.146824 0.033230 O\n0.779349 0.779349 0.162099 O\n0.402151 0.402151 0.284502 O\n0.656536 0.656536 0.536948 O\n0.013036 0.013036 0.400804 O\n0.855527 0.855527 0.969034 O\n0.217477 0.217477 0.832075 O\n0.604781 0.604781 0.715140 O\n0.475114 0.475114 0.082396 O\n0.100342 0.100342 0.216928 O\n0.735546 0.735546 0.340105 O\n0.974085 0.974085 0.596645 O\n0.345551 0.345551 0.459380 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-639805",
"created_at": "2022-09-04T14:39:42.605064Z",
"structure_string": "Ta24 Ge8\n1.0\n10.340209 0.000000 0.000000\n0.000000 10.340209 0.000000\n0.000000 0.000000 5.248006\nTa Ge\n24 8\ndirect\n0.516222 0.648993 0.726830 Ta\n0.148993 0.983778 0.226830 Ta\n0.097520 0.414347 0.527442 Ta\n0.414347 0.902480 0.472558 Ta\n0.712471 0.810736 0.488603 Ta\n0.689264 0.212471 0.988603 Ta\n0.983778 0.851007 0.773170 Ta\n0.189264 0.712471 0.511397 Ta\n0.085653 0.597520 0.027442 Ta\n0.016222 0.148993 0.773170 Ta\n0.483778 0.351007 0.726830 Ta\n0.310736 0.787529 0.988603 Ta\n0.648993 0.483778 0.273170 Ta\n0.402480 0.085653 0.972558 Ta\n0.212471 0.310736 0.011397 Ta\n0.351007 0.516222 0.273170 Ta\n0.851007 0.016222 0.226830 Ta\n0.914347 0.402480 0.027442 Ta\n0.787529 0.689264 0.011397 Ta\n0.597520 0.914347 0.972558 Ta\n0.585653 0.097520 0.472558 Ta\n0.810736 0.287529 0.511397 Ta\n0.287529 0.189264 0.488603 Ta\n0.902480 0.585653 0.527442 Ta\n0.973871 0.795575 0.276276 Ge\n0.295575 0.526129 0.776276 Ge\n0.795575 0.026129 0.723724 Ge\n0.704425 0.473871 0.776276 Ge\n0.204425 0.973871 0.723724 Ge\n0.473871 0.295575 0.223724 Ge\n0.026129 0.204425 0.276276 Ge\n0.526129 0.704425 0.223724 Ge\n",
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"formula_full": "Ta24 Ge8",
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{
"id": "mp-703492",
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"structure_string": "Zr12 Zn12 C4\n1.0\n0.000000 6.138091 6.138091\n6.138091 0.000000 6.138091\n6.138091 6.138091 0.000000\nZr Zn C\n12 12 4\ndirect\n0.438988 0.438988 0.061012 Zr\n0.061012 0.438988 0.061012 Zr\n0.438988 0.061012 0.061012 Zr\n0.061012 0.061012 0.438988 Zr\n0.438988 0.061012 0.438988 Zr\n0.061012 0.438988 0.438988 Zr\n0.811012 0.811012 0.188988 Zr\n0.188988 0.811012 0.188988 Zr\n0.811012 0.188988 0.188988 Zr\n0.188988 0.188988 0.811012 Zr\n0.811012 0.188988 0.811012 Zr\n0.188988 0.811012 0.811012 Zr\n0.830617 0.830617 0.508149 Zn\n0.830617 0.508149 0.830617 Zn\n0.508149 0.830617 0.830617 Zn\n0.830617 0.830617 0.830617 Zn\n0.419383 0.419383 0.741851 Zn\n0.419383 0.741851 0.419383 Zn\n0.741851 0.419383 0.419383 Zn\n0.419383 0.419383 0.419383 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
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{
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{
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"structure_string": "Ti4 Cr8 Si10\n1.0\n-2.398640 3.721285 7.880567\n2.398640 -3.721285 7.880567\n2.398640 3.721285 -7.880567\nTi Cr Si\n4 8 10\ndirect\n0.741873 0.358283 0.383590 Ti\n0.258127 0.641717 0.616410 Ti\n0.974692 0.858283 0.116410 Ti\n0.025308 0.141717 0.883590 Ti\n0.307403 0.557403 0.250000 Cr\n0.692597 0.442597 0.750000 Cr\n0.692597 0.942597 0.250000 Cr\n0.307403 0.057403 0.750000 Cr\n0.314713 0.063186 0.251527 Cr\n0.685287 0.936814 0.748473 Cr\n0.811659 0.563186 0.248473 Cr\n0.188341 0.436814 0.751527 Cr\n0.418275 0.211765 0.206510 Si\n0.581725 0.788235 0.793490 Si\n0.005254 0.711765 0.293490 Si\n0.994746 0.288235 0.706510 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.516351 0.435365 0.080986 Si\n0.483649 0.564635 0.919014 Si\n0.354380 0.935365 0.419014 Si\n0.645620 0.064635 0.580986 Si\n",
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{
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{
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"structure_string": "Er10 Ga5 Co1\n1.0\n0.000000 5.368970 6.907705\n5.256954 0.000000 6.907705\n5.256954 5.368970 0.000000\nEr Ga Co\n10 5 1\ndirect\n0.815508 0.480126 0.519874 Er\n0.470102 0.818698 0.181302 Er\n0.310458 0.979273 0.696138 Er\n0.985869 0.303862 0.020727 Er\n0.181302 0.529898 0.470102 Er\n0.519874 0.184492 0.815508 Er\n0.696138 0.014131 0.310458 Er\n0.020727 0.689542 0.985869 Er\n0.487883 0.512117 0.005180 Er\n0.005180 0.994820 0.487883 Er\n0.751428 0.748572 0.751428 Ga\n0.251428 0.248572 0.251428 Ga\n0.877817 0.122183 0.877817 Ga\n0.626940 0.373060 0.376868 Ga\n0.376868 0.623132 0.626940 Ga\n0.122477 0.877523 0.122477 Co\n",
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"id": "mp-1192715",
"created_at": "2022-09-04T14:39:36.886241Z",
"structure_string": "Ba2 Cu18 Sn8\n1.0\n-4.365972 4.365972 6.312601\n4.365972 -4.365972 6.312601\n4.365972 4.365972 -6.312601\nBa Cu Sn\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.434644 0.934644 0.717209 Cu\n0.217435 0.717435 0.282791 Cu\n0.934644 0.217435 0.500000 Cu\n0.717435 0.434644 0.500000 Cu\n0.565356 0.065356 0.282791 Cu\n0.782565 0.282565 0.717209 Cu\n0.065356 0.782565 0.500000 Cu\n0.282565 0.565356 0.500000 Cu\n0.056136 0.203602 0.259738 Cu\n0.943864 0.796398 0.740262 Cu\n0.556136 0.296398 0.852534 Cu\n0.443864 0.703602 0.147466 Cu\n0.796398 0.056136 0.852534 Cu\n0.203602 0.943864 0.147466 Cu\n0.703602 0.556136 0.259738 Cu\n0.296398 0.443864 0.740262 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.059314 0.559314 0.867479 Sn\n0.691835 0.191835 0.132521 Sn\n0.559314 0.691835 0.500000 Sn\n0.191835 0.059314 0.500000 Sn\n0.940686 0.440686 0.132521 Sn\n0.308165 0.808165 0.867479 Sn\n0.440686 0.308165 0.500000 Sn\n0.808165 0.940686 0.500000 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"Sn"
],
"chemical_system": "Ba-Cu-Sn",
"density": 8.170154742081996,
"density_atomic": 0.05817385015613233,
"volume": 481.31591642724396,
"volume_molar": 10.351972138404498,
"formula_full": "Ba2 Cu18 Sn8",
"formula_reduced": "BaCu9Sn4",
"formula_anonymous": "AB4C9",
"energy": -113.63409483,
"energy_per_atom": -4.058360529642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.63409483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.917000Z",
"spacegroup": 140
},
{
"id": "mp-568338",
"created_at": "2022-09-04T14:39:59.768270Z",
"structure_string": "Sr8 Ge4 N8\n1.0\n2.732280 -5.736211 0.000000\n2.732280 5.736211 0.000000\n0.000000 0.000000 12.266591\nSr Ge N\n8 4 8\ndirect\n0.144024 0.855976 0.941676 Sr\n0.547922 0.452078 0.142269 Sr\n0.047922 0.952078 0.357731 Sr\n0.452078 0.547922 0.857731 Sr\n0.355976 0.644024 0.441676 Sr\n0.952078 0.047922 0.642269 Sr\n0.855976 0.144024 0.058324 Sr\n0.644024 0.355976 0.558324 Sr\n0.260257 0.739743 0.679967 Ge\n0.739743 0.260257 0.320033 Ge\n0.760257 0.239743 0.820033 Ge\n0.239743 0.760257 0.179967 Ge\n0.339944 0.660056 0.059649 N\n0.921000 0.079000 0.858459 N\n0.839944 0.160056 0.440351 N\n0.421000 0.579000 0.641541 N\n0.660056 0.339944 0.940351 N\n0.160055 0.839944 0.559649 N\n0.579000 0.421000 0.358459 N\n0.079000 0.921000 0.141541 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"N"
],
"chemical_system": "Ge-N-Sr",
"density": 4.765913966637515,
"density_atomic": 0.05201466357487985,
"volume": 384.5069567970612,
"volume_molar": 11.577775085155707,
"formula_full": "Sr8 Ge4 N8",
"formula_reduced": "Sr2GeN2",
"formula_anonymous": "AB2C2",
"energy": -114.71381547,
"energy_per_atom": -5.7356907735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.82581547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.82e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.878000Z",
"spacegroup": 64
}
]
}