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{
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{
"id": "mp-753188",
"created_at": "2022-09-04T14:43:03.078805Z",
"structure_string": "Li5 Mn2 Co5 O12\n1.0\n4.491475 2.525776 0.000000\n-4.491475 2.525776 0.000000\n0.000000 1.993598 9.670402\nLi Mn Co O\n5 2 5 12\ndirect\n0.838098 0.671031 0.253547 Li\n0.666005 0.837399 0.748018 Li\n0.328969 0.161902 0.746453 Li\n0.162601 0.333995 0.251982 Li\n0.085995 0.914005 0.500000 Li\n0.752149 0.247851 0.500000 Mn\n0.245695 0.754305 0.000000 Mn\n0.913646 0.086354 0.000000 Co\n0.997026 0.505898 0.746030 Co\n0.494102 0.002974 0.253970 Co\n0.577331 0.422669 0.000000 Co\n0.417705 0.582295 0.500000 Co\n0.880677 0.389553 0.118827 O\n0.704463 0.509397 0.614963 O\n0.610447 0.119323 0.881173 O\n0.977717 0.794960 0.881788 O\n0.490603 0.295537 0.385037 O\n0.770406 0.959044 0.386318 O\n0.205040 0.022283 0.118212 O\n0.511627 0.715991 0.117721 O\n0.396140 0.869720 0.615143 O\n0.040956 0.229594 0.613682 O\n0.284009 0.488373 0.882279 O\n0.130280 0.603860 0.384857 O\n",
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{
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"structure_string": "Sm4 Zn12\n1.0\n4.485153 0.000000 0.000000\n0.000000 6.728285 0.000000\n0.000000 0.000000 10.255979\nSm Zn\n4 12\ndirect\n0.250000 0.279371 0.661623 Sm\n0.250000 0.779371 0.838377 Sm\n0.750000 0.720629 0.338377 Sm\n0.750000 0.220629 0.161623 Sm\n0.250000 0.536104 0.103954 Zn\n0.250000 0.036104 0.396046 Zn\n0.750000 0.463896 0.896046 Zn\n0.750000 0.963896 0.603954 Zn\n0.250000 0.916607 0.147851 Zn\n0.250000 0.416607 0.352149 Zn\n0.750000 0.083393 0.852149 Zn\n0.750000 0.583393 0.647851 Zn\n0.250000 0.216637 0.956900 Zn\n0.250000 0.716637 0.543100 Zn\n0.750000 0.783363 0.043100 Zn\n0.750000 0.283363 0.456900 Zn\n",
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"formula_full": "Sm4 Zn12",
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"updated_at": "2021-11-28T01:35:54.714000Z",
"spacegroup": 62
},
{
"id": "mp-1207846",
"created_at": "2022-09-04T14:43:03.193628Z",
"structure_string": "Y4 Pd2 O8\n1.0\n6.817392 0.000000 0.000000\n0.000000 6.817392 0.000000\n-3.408696 -3.408696 4.753390\nY Pd O\n4 2 8\ndirect\n0.625000 0.875000 0.250000 Y\n0.625000 0.375000 0.250000 Y\n0.625000 0.375000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.000000 0.000000 0.000000 Pd\n0.250000 0.750000 0.500000 Pd\n0.409878 0.134363 0.268802 O\n0.858924 0.134439 0.268802 O\n0.384439 0.159878 0.768802 O\n0.840122 0.615637 0.231198 O\n0.384363 0.608924 0.768802 O\n0.391076 0.615561 0.231198 O\n0.865561 0.590122 0.731198 O\n0.865637 0.141076 0.731198 O\n",
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"elements": [
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"density": 5.234852165057162,
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"volume": 220.9225164540848,
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"formula_full": "Y4 Pd2 O8",
"formula_reduced": "Y2PdO4",
"formula_anonymous": "AB2C4",
"energy": -113.22988398999998,
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"spacegroup": 227
},
{
"id": "mp-1195444",
"created_at": "2022-09-04T14:42:52.384797Z",
"structure_string": "Zr2 Zn40 Ni4\n1.0\n0.000000 6.974380 6.974380\n6.974380 0.000000 6.974380\n6.974380 6.974380 0.000000\nZr Zn Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.567959 0.301940 0.301940 Zn\n0.301940 0.567959 0.828160 Zn\n0.301940 0.828160 0.567959 Zn\n0.828160 0.301940 0.301940 Zn\n0.301940 0.301940 0.567959 Zn\n0.567959 0.828160 0.301940 Zn\n0.828160 0.567959 0.301940 Zn\n0.301940 0.301940 0.828160 Zn\n0.301940 0.567959 0.301940 Zn\n0.828160 0.301940 0.567959 Zn\n0.567959 0.301940 0.828160 Zn\n0.301940 0.828160 0.301940 Zn\n0.682041 0.948060 0.948060 Zn\n0.948060 0.682041 0.421840 Zn\n0.948060 0.421840 0.682041 Zn\n0.421840 0.948060 0.948060 Zn\n0.948060 0.948060 0.682041 Zn\n0.682041 0.421840 0.948060 Zn\n0.421840 0.682041 0.948060 Zn\n0.948060 0.948060 0.421840 Zn\n0.948060 0.682041 0.948060 Zn\n0.421840 0.948060 0.682041 Zn\n0.682041 0.948060 0.421840 Zn\n0.948060 0.421840 0.948060 Zn\n0.862292 0.862292 0.137708 Zn\n0.137708 0.137708 0.862292 Zn\n0.862292 0.137708 0.862292 Zn\n0.137708 0.862292 0.137708 Zn\n0.137708 0.862292 0.862292 Zn\n0.862292 0.137708 0.137708 Zn\n0.387708 0.387708 0.112292 Zn\n0.112292 0.112292 0.387708 Zn\n0.387708 0.112292 0.387708 Zn\n0.112292 0.387708 0.112292 Zn\n0.112292 0.387708 0.387708 Zn\n0.387708 0.112292 0.112292 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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"elements": [
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],
"chemical_system": "Ni-Zn-Zr",
"density": 7.424341916944596,
"density_atomic": 0.0677970843482285,
"volume": 678.4952545116633,
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"formula_full": "Zr2 Zn40 Ni4",
"formula_reduced": "Zr(Zn10Ni)2",
"formula_anonymous": "AB2C20",
"energy": -99.00988744,
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"updated_at": "2021-11-28T01:35:51.356000Z",
"spacegroup": 227
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{
"id": "mp-1212162",
"created_at": "2022-09-04T14:42:47.188711Z",
"structure_string": "Ho2 Al20 Fe4\n1.0\n4.464758 -5.065807 0.000000\n4.464758 5.065807 0.000000\n0.000000 0.000000 8.963085\nHo Al Fe\n2 20 4\ndirect\n0.874670 0.125330 0.750000 Ho\n0.125330 0.874670 0.250000 Ho\n0.625604 0.374396 0.547641 Al\n0.374396 0.625604 0.452359 Al\n0.374396 0.625604 0.047641 Al\n0.625604 0.374396 0.952359 Al\n0.227288 0.227288 0.500000 Al\n0.772712 0.772712 0.500000 Al\n0.772712 0.772712 0.000000 Al\n0.227288 0.227288 0.000000 Al\n0.842986 0.157014 0.096717 Al\n0.157014 0.842986 0.903283 Al\n0.157014 0.842986 0.596717 Al\n0.842986 0.157014 0.403283 Al\n0.865718 0.584797 0.750000 Al\n0.134282 0.415203 0.250000 Al\n0.415203 0.134282 0.750000 Al\n0.584797 0.865718 0.250000 Al\n0.220533 0.477218 0.750000 Al\n0.779467 0.522782 0.250000 Al\n0.522782 0.779467 0.750000 Al\n0.477218 0.220533 0.250000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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"elements": [
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"volume": 405.44698435470576,
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"formula_full": "Ho2 Al20 Fe4",
"formula_reduced": "Ho(Al5Fe)2",
"formula_anonymous": "AB2C10",
"energy": -127.16185844999998,
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{
"id": "mp-1228713",
"created_at": "2022-09-04T14:42:52.320164Z",
"structure_string": "Al4 Ni15\n1.0\n3.575200 0.000000 0.000000\n0.000000 3.575200 0.000000\n0.000000 0.000000 17.292462\nAl Ni\n4 15\ndirect\n0.000000 0.000000 0.193582 Al\n0.000000 0.000000 0.400074 Al\n0.000000 0.000000 0.599926 Al\n0.000000 0.000000 0.806418 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.193864 Ni\n0.500000 0.500000 0.399016 Ni\n0.500000 0.500000 0.600984 Ni\n0.500000 0.500000 0.806136 Ni\n0.500000 0.000000 0.090279 Ni\n0.500000 0.000000 0.297468 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.702532 Ni\n0.500000 0.000000 0.909721 Ni\n0.000000 0.500000 0.090279 Ni\n0.000000 0.500000 0.297468 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.702532 Ni\n0.000000 0.500000 0.909721 Ni\n",
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{
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"structure_string": "Ba1 Eu1 Fe2 O5\n1.0\n3.986060 0.000000 0.000000\n0.000000 3.986060 0.000000\n0.000000 0.000000 7.739915\nBa Eu Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Eu\n0.500000 0.500000 0.257086 Fe\n0.500000 0.500000 0.742914 Fe\n0.500000 0.000000 0.700708 O\n0.500000 0.000000 0.299292 O\n0.000000 0.500000 0.700708 O\n0.000000 0.500000 0.299292 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1218051",
"created_at": "2022-09-04T14:42:52.521480Z",
"structure_string": "Ta4 Mo1 S8\n1.0\n1.661250 -2.877370 0.000000\n1.661250 2.877370 0.000000\n0.000000 0.000000 25.410429\nTa Mo S\n4 1 8\ndirect\n0.000000 0.000000 0.373257 Ta\n0.000000 0.000000 0.875150 Ta\n0.000000 0.000000 0.626743 Ta\n0.000000 0.000000 0.124850 Ta\n0.000000 0.000000 0.500000 Mo\n0.333333 0.666667 0.436019 S\n0.333333 0.666667 0.936629 S\n0.666667 0.333333 0.563981 S\n0.666667 0.333333 0.063371 S\n0.666667 0.333333 0.688449 S\n0.666667 0.333333 0.186550 S\n0.333333 0.666667 0.311551 S\n0.333333 0.666667 0.813450 S\n",
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"formula_full": "Ta4 Mo1 S8",
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{
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"formula_full": "Cr3 Te4",
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{
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{
"id": "mp-1068157",
"created_at": "2022-09-04T14:42:52.378002Z",
"structure_string": "Sr2 Cd1 Pt2\n1.0\n-2.296825 2.993708 4.645450\n2.296825 -2.993708 4.645450\n2.296825 2.993708 -4.645450\nSr Cd Pt\n2 1 2\ndirect\n0.299962 0.799962 0.500000 Sr\n0.700038 0.200038 0.500000 Sr\n0.000000 0.000000 0.000000 Cd\n0.726956 0.500000 0.226956 Pt\n0.273044 0.500000 0.773044 Pt\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.052000Z",
"spacegroup": 71
},
{
"id": "mp-1041038",
"created_at": "2022-09-04T14:42:52.317124Z",
"structure_string": "Zn4 Co8 P8 O36\n1.0\n6.182161 0.000000 0.000000\n0.057364 7.176658 0.000000\n0.030868 0.169660 14.320762\nZn Co P O\n4 8 8 36\ndirect\n0.250584 0.102993 0.772238 Zn\n0.250883 0.400563 0.277792 Zn\n0.749117 0.599437 0.722208 Zn\n0.749416 0.897007 0.227762 Zn\n0.248484 0.648179 0.879681 Co\n0.751516 0.351821 0.120319 Co\n0.750138 0.149716 0.621803 Co\n0.249862 0.850284 0.378197 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.747082 0.635649 0.929010 P\n0.252918 0.364351 0.070990 P\n0.250265 0.136284 0.568681 P\n0.749735 0.863716 0.431319 P\n0.249510 0.613366 0.697662 P\n0.249685 0.882904 0.198955 P\n0.750315 0.117096 0.801045 P\n0.750490 0.386634 0.302338 P\n0.964425 0.392736 0.361240 O\n0.463363 0.606362 0.638378 O\n0.036630 0.897985 0.140271 O\n0.536454 0.103657 0.859277 O\n0.035575 0.607264 0.638760 O\n0.536637 0.393638 0.361622 O\n0.963370 0.102015 0.859729 O\n0.463546 0.896343 0.140723 O\n0.749473 0.665643 0.480345 O\n0.250527 0.334357 0.519655 O\n0.257385 0.170943 0.021483 O\n0.742615 0.829057 0.978517 O\n0.264192 0.867070 0.955545 O\n0.735808 0.132930 0.044455 O\n0.750545 0.361184 0.544869 O\n0.249455 0.638816 0.455131 O\n0.248649 0.796553 0.756333 O\n0.751351 0.203447 0.243667 O\n0.749986 0.302158 0.742425 O\n0.250014 0.697842 0.257575 O\n0.559868 0.867996 0.360589 O\n0.059702 0.132828 0.639329 O\n0.440047 0.373411 0.142167 O\n0.941989 0.633089 0.860637 O\n0.440132 0.132004 0.639411 O\n0.940298 0.867172 0.360671 O\n0.559953 0.626589 0.857833 O\n0.058011 0.366911 0.139363 O\n0.248389 0.517763 0.999034 O\n0.750997 0.961126 0.725060 O\n0.751190 0.548687 0.228925 O\n0.248810 0.451313 0.771075 O\n0.250534 0.987553 0.497297 O\n0.749466 0.012447 0.502703 O\n0.751611 0.482237 0.000966 O\n0.249003 0.038874 0.274940 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Zn",
"density": 4.068860255636957,
"density_atomic": 0.08813721800030917,
"volume": 635.372902282933,
"volume_molar": 6.83268759399562,
"formula_full": "Zn4 Co8 P8 O36",
"formula_reduced": "ZnCo2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -393.78363885,
"energy_per_atom": -7.03185069375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.94763885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0129804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.521000Z",
"spacegroup": 2
}
]
}