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{
"id": "mp-1190412",
"created_at": "2022-09-04T14:47:16.230416Z",
"structure_string": "Rb2 Li2 C8 N12\n1.0\n7.544385 0.000000 0.000000\n0.000000 7.544385 0.000000\n-3.772193 -3.772193 7.087388\nRb Li C N\n2 2 8 12\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750000 0.750000 0.500000 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.727956 0.610092 0.838048 C\n0.110092 0.227956 0.838048 C\n0.610092 0.110092 0.838048 C\n0.227956 0.727956 0.838048 C\n0.272044 0.389908 0.161952 C\n0.889908 0.772044 0.161952 C\n0.389908 0.889908 0.161952 C\n0.772044 0.272044 0.161952 C\n0.752719 0.747281 0.000000 N\n0.247281 0.252719 0.000000 N\n0.747281 0.247281 0.000000 N\n0.252719 0.752719 0.000000 N\n0.692521 0.491014 0.683535 N\n0.991014 0.192521 0.683535 N\n0.491014 0.991014 0.683535 N\n0.192521 0.692521 0.683535 N\n0.307479 0.508986 0.316465 N\n0.008986 0.807479 0.316465 N\n0.508986 0.008986 0.316465 N\n0.807479 0.307479 0.316465 N\n",
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"spacegroup": 140
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{
"id": "mp-757511",
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"structure_string": "Li8 Ni4 P16 O48\n1.0\n12.478425 0.000000 0.000000\n0.000000 7.662866 0.000000\n0.000000 5.267087 10.335974\nLi Ni P O\n8 4 16 48\ndirect\n0.060157 0.536308 0.597719 Li\n0.701566 0.968946 0.142069 Li\n0.560157 0.463692 0.902281 Li\n0.201566 0.031054 0.357931 Li\n0.798434 0.968946 0.642069 Li\n0.439843 0.536308 0.097719 Li\n0.298434 0.031054 0.857931 Li\n0.939843 0.463692 0.402281 Li\n0.152274 0.258655 0.987921 Ni\n0.652274 0.741345 0.512079 Ni\n0.347726 0.258655 0.487921 Ni\n0.847726 0.741345 0.012079 Ni\n0.821459 0.386619 0.691910 P\n0.420020 0.558804 0.597091 P\n0.333783 0.918793 0.146327 P\n0.920020 0.441196 0.902909 P\n0.937289 0.066492 0.136485 P\n0.321459 0.613381 0.808090 P\n0.437289 0.933508 0.363515 P\n0.833783 0.081207 0.353673 P\n0.166217 0.918793 0.646327 P\n0.562711 0.066492 0.636485 P\n0.678541 0.386619 0.191910 P\n0.062711 0.933508 0.863515 P\n0.079980 0.558804 0.097091 P\n0.666217 0.081207 0.853673 P\n0.579980 0.441196 0.402909 P\n0.178541 0.613381 0.308090 P\n0.637485 0.196793 0.924805 O\n0.364877 0.370700 0.621816 O\n0.915390 0.390792 0.608351 O\n0.857685 0.332589 0.835052 O\n0.247149 0.813884 0.267209 O\n0.852001 0.926146 0.137410 O\n0.536138 0.559769 0.630186 O\n0.751094 0.561937 0.648562 O\n0.251094 0.438063 0.851438 O\n0.036138 0.440231 0.869814 O\n0.395545 0.712893 0.450962 O\n0.357685 0.667411 0.664948 O\n0.050445 0.043297 0.104856 O\n0.438505 0.929655 0.224788 O\n0.792677 0.877096 0.431538 O\n0.292677 0.122904 0.068462 O\n0.938505 0.070345 0.275212 O\n0.415390 0.609208 0.891649 O\n0.864877 0.629300 0.878184 O\n0.550445 0.956703 0.395144 O\n0.137485 0.803207 0.575195 O\n0.895545 0.287107 0.049038 O\n0.252851 0.813884 0.767209 O\n0.647999 0.926146 0.637410 O\n0.352001 0.073854 0.362590 O\n0.747149 0.186116 0.232791 O\n0.104455 0.712893 0.950962 O\n0.862515 0.196793 0.424805 O\n0.449555 0.043297 0.604856 O\n0.135123 0.370700 0.121816 O\n0.584610 0.390792 0.108351 O\n0.061495 0.929655 0.724788 O\n0.707323 0.877096 0.931538 O\n0.207323 0.122904 0.568462 O\n0.561495 0.070345 0.775212 O\n0.949555 0.956703 0.895144 O\n0.642315 0.332589 0.335052 O\n0.604455 0.287107 0.549038 O\n0.963862 0.559769 0.130186 O\n0.748906 0.561937 0.148562 O\n0.248906 0.438063 0.351438 O\n0.463862 0.440231 0.369814 O\n0.147999 0.073854 0.862590 O\n0.752851 0.186116 0.732791 O\n0.142315 0.667411 0.164948 O\n0.084610 0.609208 0.391649 O\n0.635123 0.629300 0.378184 O\n0.362515 0.803207 0.075195 O\n",
"nsites": 76,
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"elements": [
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],
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"density_atomic": 0.07689731569349512,
"volume": 988.3309880793274,
"volume_molar": 7.831405694320516,
"formula_full": "Li8 Ni4 P16 O48",
"formula_reduced": "Li2Ni(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -549.4516508,
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"energy_uncorrected": -506.31165080000005,
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"updated_at": "2021-11-28T01:38:04.559000Z",
"spacegroup": 14
},
{
"id": "mp-1097334",
"created_at": "2022-09-04T14:47:15.953287Z",
"structure_string": "K1 Rb1 Na2\n1.0\n-7.645250 7.802594 10.817162\n7.645250 -7.802594 10.817162\n7.645250 7.802594 -10.817162\nK Rb Na\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Rb\n0.248797 0.000000 0.248797 Na\n0.751203 0.000000 0.751203 Na\n",
"nsites": 4,
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"density": 0.1097199722050012,
"density_atomic": 0.001549729732426282,
"volume": 2581.0952169947304,
"volume_molar": 388.59296779262525,
"formula_full": "K1 Rb1 Na2",
"formula_reduced": "KRbNa2",
"formula_anonymous": "ABC2",
"energy": -2.6816377,
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"updated_at": "2021-11-28T01:38:05.003000Z",
"spacegroup": 71
},
{
"id": "mp-1174860",
"created_at": "2022-09-04T14:47:15.955722Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-3.017975 0.000000 0.000000\n-0.084239 -8.010308 0.000000\n0.581889 3.915725 8.968959\nLi Mn Co O\n7 2 3 12\ndirect\n0.002958 0.162942 0.331403 Li\n0.500063 0.676920 0.839263 Li\n0.499937 0.323080 0.160737 Li\n0.997042 0.837058 0.668597 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.001328 0.332668 0.669664 Mn\n0.998672 0.667332 0.330336 Mn\n0.505480 0.839307 0.157490 Co\n0.500000 0.500000 0.500000 Co\n0.494520 0.160693 0.842510 Co\n0.530646 0.263873 0.505517 O\n0.024993 0.756604 0.013062 O\n0.984811 0.427899 0.336368 O\n0.504369 0.939787 0.831169 O\n0.521013 0.606191 0.170820 O\n0.023436 0.095851 0.675864 O\n0.495631 0.060213 0.168831 O\n0.015189 0.572101 0.663632 O\n0.975007 0.243396 0.986938 O\n0.469354 0.736127 0.494483 O\n0.478987 0.393809 0.829180 O\n0.976564 0.904149 0.324136 O\n",
"nsites": 24,
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],
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"density_atomic": 0.11068897093672102,
"volume": 216.82377021754397,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.25993175,
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"updated_at": "2021-11-28T01:38:02.733000Z",
"spacegroup": 2
},
{
"id": "mp-1191415",
"created_at": "2022-09-04T14:47:15.961679Z",
"structure_string": "Hf16 Os8\n1.0\n0.000000 6.177298 6.177298\n6.177298 0.000000 6.177298\n6.177298 6.177298 0.000000\nHf Os\n16 8\ndirect\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.811074 0.811074 0.188926 Hf\n0.188926 0.188926 0.811074 Hf\n0.811074 0.188926 0.811074 Hf\n0.188926 0.811074 0.188926 Hf\n0.188926 0.811074 0.811074 Hf\n0.811074 0.188926 0.188926 Hf\n0.438926 0.438926 0.061074 Hf\n0.061074 0.061074 0.438926 Hf\n0.438926 0.061074 0.438926 Hf\n0.061074 0.438926 0.061074 Hf\n0.061074 0.438926 0.438926 Hf\n0.438926 0.061074 0.061074 Hf\n0.768952 0.410349 0.410349 Os\n0.410349 0.768952 0.410349 Os\n0.410349 0.410349 0.768952 Os\n0.410349 0.410349 0.410349 Os\n0.481048 0.839651 0.839651 Os\n0.839651 0.481048 0.839651 Os\n0.839651 0.839651 0.481048 Os\n0.839651 0.839651 0.839651 Os\n",
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],
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"density": 15.419399332473485,
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"volume": 471.4391594855589,
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"formula_full": "Hf16 Os8",
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{
"id": "mp-6896",
"created_at": "2022-09-04T14:47:16.230295Z",
"structure_string": "Rb4 Na2 Co2 C12 N12\n1.0\n7.729766 0.000000 0.000000\n0.000000 7.342434 0.000000\n0.000000 7.256533 10.621138\nRb Na Co C N\n4 2 2 12 12\ndirect\n0.565708 0.729023 0.250725 Rb\n0.065708 0.270977 0.249275 Rb\n0.434292 0.270977 0.749275 Rb\n0.934292 0.729023 0.750725 Rb\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.134207 0.238968 0.968804 C\n0.365793 0.238968 0.468804 C\n0.865793 0.761032 0.031196 C\n0.634207 0.761032 0.531196 C\n0.298761 0.829897 0.538358 C\n0.798761 0.170103 0.961642 C\n0.701239 0.170103 0.461642 C\n0.201239 0.829897 0.038358 C\n0.019474 0.100863 0.830258 C\n0.519474 0.899137 0.669742 C\n0.980526 0.899137 0.169742 C\n0.480526 0.100863 0.330258 C\n0.034024 0.165518 0.723715 N\n0.534024 0.834482 0.776285 N\n0.965976 0.834482 0.276285 N\n0.465976 0.165518 0.223715 N\n0.173831 0.721400 0.563029 N\n0.326169 0.721400 0.063029 N\n0.826169 0.278600 0.436971 N\n0.673831 0.278600 0.936971 N\n0.218050 0.389938 0.947694 N\n0.718050 0.610062 0.552306 N\n0.781950 0.610062 0.052306 N\n0.281950 0.389938 0.447694 N\n",
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"formula_full": "Rb4 Na2 Co2 C12 N12",
"formula_reduced": "Rb2NaCo(CN)6",
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{
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"created_at": "2022-09-04T14:47:15.963772Z",
"structure_string": "Ca1 Fe6 O4 F8\n1.0\n-6.072872 5.910713 3.055895\n-0.572783 5.424061 -3.182798\n-5.298739 0.720885 -2.951002\nCa Fe O F\n1 6 4 8\ndirect\n0.097180 0.930806 0.407081 Ca\n0.812095 0.549732 0.644435 Fe\n0.641575 0.362264 0.287554 Fe\n0.360025 0.719550 0.697623 Fe\n0.204237 0.347530 0.385963 Fe\n0.540564 0.984524 0.016100 Fe\n0.974538 0.969570 0.014891 Fe\n0.340215 0.000335 0.375286 O\n0.666809 0.634731 0.960284 O\n0.993973 0.233480 0.645144 O\n0.004533 0.673458 0.363001 O\n0.639253 0.098650 0.621684 F\n0.354483 0.404827 0.997502 F\n0.256130 0.922823 0.961480 F\n0.923602 0.225141 0.187409 F\n0.640844 0.581394 0.511786 F\n0.086615 0.716631 0.816019 F\n0.343778 0.468264 0.443149 F\n0.694551 0.092957 0.101114 F\n",
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{
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"structure_string": "Tc3 N3\n1.0\n4.054436 0.000000 0.000000\n0.000000 4.054436 0.000000\n0.000000 0.000000 4.054436\nTc N\n3 3\ndirect\n0.500000 0.500000 0.000000 Tc\n0.500000 0.000000 0.500000 Tc\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
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{
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