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{
"id": "mp-1221423",
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"structure_string": "Na12 Mn6 Si12 O36\n1.0\n7.463222 0.000000 0.000000\n0.000000 10.436161 0.000000\n0.000000 0.000000 10.453034\nNa Mn Si O\n12 6 12 36\ndirect\n0.272347 0.263937 0.982358 Na\n0.272347 0.736063 0.982358 Na\n0.727653 0.236063 0.482358 Na\n0.727653 0.763937 0.482358 Na\n0.769705 0.238386 0.011269 Na\n0.769705 0.761614 0.011269 Na\n0.230295 0.261614 0.511269 Na\n0.230295 0.738386 0.511269 Na\n0.751686 0.500000 0.252176 Na\n0.248314 0.000000 0.752176 Na\n0.235953 0.000000 0.247381 Na\n0.764047 0.500000 0.747381 Na\n0.748176 0.000000 0.247485 Mn\n0.251824 0.500000 0.747485 Mn\n0.015876 0.000000 0.010154 Mn\n0.984124 0.500000 0.510154 Mn\n0.518610 0.500000 0.983504 Mn\n0.481390 0.000000 0.483504 Mn\n0.500479 0.000000 0.968291 Si\n0.499521 0.500000 0.468291 Si\n0.030596 0.272891 0.241430 Si\n0.030596 0.727109 0.241430 Si\n0.969404 0.227109 0.741430 Si\n0.969404 0.772891 0.741430 Si\n0.466804 0.272384 0.254738 Si\n0.466804 0.727616 0.254738 Si\n0.533196 0.227616 0.754738 Si\n0.533196 0.772384 0.754738 Si\n0.000813 0.500000 0.028163 Si\n0.999187 0.000000 0.528163 Si\n0.693904 0.000000 0.038372 O\n0.306096 0.500000 0.538372 O\n0.959253 0.337507 0.373566 O\n0.959253 0.662493 0.373566 O\n0.040747 0.162493 0.873566 O\n0.040747 0.837507 0.873566 O\n0.806416 0.000000 0.457055 O\n0.193584 0.500000 0.957055 O\n0.510152 0.373572 0.372744 O\n0.510152 0.626428 0.372744 O\n0.489848 0.126428 0.872744 O\n0.489848 0.873572 0.872744 O\n0.544619 0.137328 0.308477 O\n0.544619 0.862672 0.308477 O\n0.455381 0.362672 0.808477 O\n0.455381 0.637328 0.808477 O\n0.953522 0.136984 0.188861 O\n0.953522 0.863016 0.188861 O\n0.046478 0.363016 0.688861 O\n0.046478 0.636984 0.688861 O\n0.309283 0.000000 0.041886 O\n0.690717 0.500000 0.541886 O\n0.248173 0.253217 0.250702 O\n0.248173 0.746783 0.250702 O\n0.751827 0.246783 0.750702 O\n0.751827 0.753217 0.750702 O\n0.534402 0.334736 0.120713 O\n0.534402 0.665264 0.120713 O\n0.465598 0.165264 0.620713 O\n0.465598 0.834736 0.620713 O\n0.989999 0.372792 0.122407 O\n0.989999 0.627208 0.122407 O\n0.010001 0.127208 0.622407 O\n0.010001 0.872792 0.622407 O\n0.190928 0.000000 0.455307 O\n0.809072 0.500000 0.955307 O\n",
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"spacegroup": 31
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{
"id": "mp-630336",
"created_at": "2022-09-04T14:43:08.518648Z",
"structure_string": "Au2 Cl10 O36\n1.0\n2.755555 8.159006 0.000000\n-2.755555 8.159006 0.000000\n0.000000 1.439380 18.106571\nAu Cl O\n2 10 36\ndirect\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.395457 0.975299 0.670085 Cl\n0.024701 0.604543 0.829915 Cl\n0.975299 0.395457 0.170085 Cl\n0.777321 0.222679 0.750000 Cl\n0.985007 0.231704 0.454615 Cl\n0.604543 0.024701 0.329915 Cl\n0.768296 0.014993 0.045385 Cl\n0.231704 0.985007 0.954615 Cl\n0.014993 0.768296 0.545385 Cl\n0.222679 0.777321 0.250000 Cl\n0.151936 0.882979 0.615417 O\n0.117021 0.848064 0.884583 O\n0.296188 0.985682 0.457169 O\n0.462326 0.174268 0.406999 O\n0.324880 0.605980 0.190935 O\n0.537674 0.825732 0.593001 O\n0.879102 0.257364 0.526750 O\n0.124916 0.204570 0.656740 O\n0.786356 0.457600 0.214642 O\n0.457600 0.786356 0.714642 O\n0.494084 0.973938 0.305300 O\n0.848064 0.117021 0.384583 O\n0.825732 0.537674 0.093001 O\n0.213644 0.542400 0.785358 O\n0.542400 0.213644 0.285358 O\n0.458092 0.900227 0.933867 O\n0.675120 0.394020 0.809065 O\n0.900227 0.458091 0.433867 O\n0.120898 0.742636 0.473250 O\n0.026062 0.505916 0.194700 O\n0.742636 0.120898 0.973250 O\n0.174268 0.462326 0.906999 O\n0.014318 0.703812 0.042831 O\n0.505916 0.026062 0.694700 O\n0.973938 0.494084 0.805300 O\n0.985682 0.296188 0.957169 O\n0.257364 0.879102 0.026750 O\n0.605980 0.324880 0.690935 O\n0.099773 0.541908 0.566133 O\n0.703812 0.014318 0.542831 O\n0.795430 0.875084 0.843260 O\n0.541908 0.099773 0.066133 O\n0.882979 0.151936 0.115417 O\n0.204570 0.124916 0.156740 O\n0.875084 0.795430 0.343260 O\n0.394020 0.675120 0.309065 O\n",
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"formula_full": "Au2 Cl10 O36",
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{
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"created_at": "2022-09-04T14:41:31.228016Z",
"structure_string": "Mn4 H32 N8 O40\n1.0\n27.699444 0.000000 0.000000\n0.000000 5.456373 0.000000\n0.000000 3.110669 5.387062\nMn H N O\n4 32 8 40\ndirect\n0.625891 0.300211 0.220190 Mn\n0.874109 0.300211 0.720190 Mn\n0.374109 0.699789 0.779810 Mn\n0.125891 0.699789 0.279810 Mn\n0.630663 0.244948 0.792571 H\n0.869337 0.244948 0.292571 H\n0.369337 0.755052 0.207429 H\n0.130663 0.755052 0.707429 H\n0.682012 0.325443 0.846815 H\n0.817988 0.325443 0.346815 H\n0.317988 0.674557 0.153185 H\n0.182012 0.674557 0.653185 H\n0.552343 0.685353 0.887823 H\n0.947657 0.685353 0.387823 H\n0.447657 0.314647 0.112177 H\n0.052343 0.314647 0.612177 H\n0.605133 0.751950 0.762044 H\n0.894867 0.751950 0.262044 H\n0.394867 0.248050 0.237956 H\n0.105133 0.248050 0.737956 H\n0.585747 0.583064 0.433423 H\n0.914253 0.583064 0.933423 H\n0.414253 0.416936 0.566577 H\n0.085747 0.416936 0.066577 H\n0.557647 0.294634 0.568199 H\n0.942353 0.294634 0.068199 H\n0.442353 0.705366 0.431801 H\n0.057647 0.705366 0.931801 H\n0.712690 0.605334 0.171132 H\n0.787310 0.605334 0.671132 H\n0.287310 0.394666 0.828868 H\n0.212690 0.394666 0.328868 H\n0.668357 0.819404 0.079076 H\n0.831643 0.819404 0.579076 H\n0.331643 0.180596 0.920924 H\n0.168357 0.180596 0.420924 H\n0.526995 0.993053 0.264277 N\n0.973005 0.993053 0.764277 N\n0.473005 0.006947 0.735723 N\n0.026995 0.006947 0.235723 N\n0.705127 0.877795 0.518707 N\n0.794873 0.877795 0.018707 N\n0.294873 0.122205 0.481293 N\n0.205127 0.122205 0.981293 N\n0.573272 0.950201 0.301336 O\n0.926728 0.950201 0.801336 O\n0.426728 0.049799 0.698664 O\n0.073272 0.049799 0.198664 O\n0.510246 0.227285 0.220790 O\n0.989754 0.227285 0.720790 O\n0.489754 0.772715 0.779210 O\n0.010246 0.772715 0.279210 O\n0.501611 0.797912 0.275774 O\n0.998389 0.797912 0.775774 O\n0.498389 0.202088 0.724226 O\n0.001611 0.202088 0.224226 O\n0.659285 0.923776 0.529830 O\n0.840715 0.923776 0.029830 O\n0.340715 0.076224 0.470170 O\n0.159285 0.076224 0.970170 O\n0.721752 0.637457 0.675284 O\n0.778248 0.637457 0.175284 O\n0.278248 0.362543 0.324716 O\n0.221752 0.362543 0.824716 O\n0.730581 0.066607 0.357048 O\n0.769419 0.066607 0.857048 O\n0.269419 0.933393 0.642952 O\n0.230581 0.933393 0.142952 O\n0.653700 0.201208 0.929232 O\n0.846300 0.201208 0.429232 O\n0.346300 0.798792 0.070768 O\n0.153700 0.798792 0.570768 O\n0.587419 0.654720 0.919551 O\n0.912581 0.654720 0.419551 O\n0.412581 0.345280 0.080449 O\n0.087419 0.345280 0.580449 O\n0.590459 0.374095 0.512686 O\n0.909541 0.374095 0.012686 O\n0.409541 0.625905 0.487314 O\n0.090459 0.625905 0.987314 O\n0.677074 0.616852 0.177452 O\n0.822926 0.616852 0.677452 O\n0.322926 0.383148 0.822548 O\n0.177074 0.383148 0.322548 O\n",
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{
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"structure_string": "Ba8 Co4 Ge8 O28\n1.0\n8.492882 0.002857 0.000230\n0.002857 8.495690 -0.001091\n0.000444 -0.001401 11.284451\nBa Co Ge O\n8 4 8 28\ndirect\n0.334135 0.165604 0.245607 Ba\n0.334446 0.165638 0.745742 Ba\n0.165885 0.665453 0.254300 Ba\n0.165919 0.665506 0.754091 Ba\n0.665580 0.834306 0.245944 Ba\n0.665864 0.834398 0.745844 Ba\n0.834117 0.334434 0.254057 Ba\n0.834227 0.334344 0.754264 Ba\n0.499911 0.499960 0.500100 Co\n0.000558 0.999703 0.000005 Co\n0.499860 0.499616 0.000093 Co\n0.000141 0.999780 0.500002 Co\n0.140597 0.359604 0.019128 Ge\n0.140586 0.359053 0.519315 Ge\n0.359515 0.859166 0.480575 Ge\n0.360023 0.858759 0.980778 Ge\n0.858590 0.640889 0.019161 Ge\n0.859042 0.640888 0.519399 Ge\n0.640830 0.140767 0.480683 Ge\n0.640858 0.140768 0.980930 Ge\n0.000068 0.500842 0.080860 O\n0.999693 0.499907 0.580949 O\n0.499924 0.000227 0.418977 O\n0.500277 0.999952 0.919129 O\n0.137733 0.361961 0.364786 O\n0.138180 0.362684 0.864483 O\n0.362569 0.861826 0.135425 O\n0.362234 0.862079 0.635126 O\n0.862113 0.637799 0.364863 O\n0.861868 0.637379 0.864514 O\n0.637064 0.138276 0.135561 O\n0.637733 0.137905 0.635226 O\n0.315980 0.420477 0.093250 O\n0.316179 0.420273 0.593046 O\n0.183701 0.919854 0.406759 O\n0.184069 0.919215 0.907217 O\n0.683515 0.579313 0.093362 O\n0.683380 0.580263 0.593320 O\n0.816601 0.079901 0.406852 O\n0.816823 0.080375 0.907194 O\n0.579917 0.316485 0.406954 O\n0.579579 0.316047 0.906778 O\n0.918551 0.816896 0.092758 O\n0.920419 0.816412 0.593271 O\n0.420937 0.683663 0.406586 O\n0.421409 0.683470 0.906564 O\n0.079241 0.184273 0.092905 O\n0.079559 0.183611 0.593265 O\n",
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{
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"structure_string": "Ca22 Rh4 N20\n1.0\n14.853757 0.000000 0.000000\n0.000000 14.853757 0.000000\n0.000000 0.000000 3.690412\nCa Rh N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.972764 0.787516 0.500000 Ca\n0.027236 0.212484 0.500000 Ca\n0.527236 0.287516 0.000000 Ca\n0.472764 0.712484 0.000000 Ca\n0.787516 0.972764 0.500000 Ca\n0.212484 0.027236 0.500000 Ca\n0.287516 0.527236 0.000000 Ca\n0.712484 0.472764 0.000000 Ca\n0.698781 0.698781 0.500000 Ca\n0.301219 0.301219 0.500000 Ca\n0.801219 0.198781 0.000000 Ca\n0.198781 0.801219 0.000000 Ca\n0.388077 0.893024 0.500000 Ca\n0.611923 0.106976 0.500000 Ca\n0.111923 0.393024 0.000000 Ca\n0.888077 0.606976 0.000000 Ca\n0.893024 0.388077 0.500000 Ca\n0.106976 0.611923 0.500000 Ca\n0.393024 0.111923 0.000000 Ca\n0.606976 0.888077 0.000000 Ca\n0.301724 0.698276 0.500000 Rh\n0.698276 0.301724 0.500000 Rh\n0.198276 0.198276 0.000000 Rh\n0.801724 0.801724 0.000000 Rh\n0.133164 0.866836 0.500000 N\n0.866836 0.133164 0.500000 N\n0.366836 0.366836 0.000000 N\n0.633164 0.633164 0.000000 N\n0.465431 0.186411 0.500000 N\n0.534569 0.813589 0.500000 N\n0.034569 0.686411 0.000000 N\n0.965431 0.313589 0.000000 N\n0.186411 0.465431 0.500000 N\n0.813589 0.534569 0.500000 N\n0.686411 0.034569 0.000000 N\n0.313589 0.965431 0.000000 N\n0.073882 0.926118 0.500000 N\n0.926118 0.073882 0.500000 N\n0.426118 0.426118 0.000000 N\n0.573882 0.573882 0.000000 N\n0.610092 0.389908 0.500000 N\n0.389908 0.610092 0.500000 N\n0.889908 0.889908 0.000000 N\n0.110092 0.110092 0.000000 N\n",
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{
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"id": "mp-779895",
"created_at": "2022-09-04T14:44:31.254931Z",
"structure_string": "Li4 Cr4 P12 O36\n1.0\n5.215908 0.000000 0.000000\n0.000000 12.493117 0.000000\n0.000000 0.000000 12.499056\nLi Cr P O\n4 4 12 36\ndirect\n0.056644 0.250000 0.083649 Li\n0.056644 0.750000 0.416351 Li\n0.943356 0.250000 0.583649 Li\n0.943356 0.750000 0.916351 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.229946 0.000000 0.750000 P\n0.229946 0.500000 0.750000 P\n0.504235 0.634399 0.079425 P\n0.504235 0.134399 0.420575 P\n0.504235 0.865601 0.079425 P\n0.504235 0.365601 0.420575 P\n0.495765 0.634399 0.579425 P\n0.495765 0.365601 0.920575 P\n0.495765 0.134399 0.920575 P\n0.495765 0.865601 0.579425 P\n0.770054 0.000000 0.250000 P\n0.770054 0.500000 0.250000 P\n0.089809 0.075622 0.677678 O\n0.089809 0.424378 0.677678 O\n0.089809 0.575622 0.822322 O\n0.089809 0.924378 0.822322 O\n0.225990 0.126898 0.452238 O\n0.225990 0.626898 0.047762 O\n0.225990 0.373102 0.452238 O\n0.225990 0.873102 0.047762 O\n0.297219 0.116782 0.007270 O\n0.297219 0.383218 0.007270 O\n0.297219 0.616782 0.492730 O\n0.297219 0.883218 0.492730 O\n0.449042 0.250000 0.868879 O\n0.449042 0.750000 0.631121 O\n0.447608 0.563380 0.681240 O\n0.447608 0.063380 0.818760 O\n0.447608 0.936620 0.681240 O\n0.447608 0.436620 0.818760 O\n0.552392 0.563380 0.181240 O\n0.552392 0.436620 0.318760 O\n0.552392 0.063380 0.318760 O\n0.552392 0.936620 0.181240 O\n0.550958 0.750000 0.131121 O\n0.550958 0.250000 0.368879 O\n0.702781 0.383218 0.507270 O\n0.702781 0.616782 0.992730 O\n0.702781 0.116782 0.507270 O\n0.702781 0.883218 0.992730 O\n0.774010 0.873102 0.547762 O\n0.774010 0.626898 0.547762 O\n0.774010 0.126898 0.952238 O\n0.774010 0.373102 0.952238 O\n0.910191 0.424378 0.177678 O\n0.910191 0.575622 0.322322 O\n0.910191 0.075622 0.177678 O\n0.910191 0.924378 0.322322 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.412720987743729,
"density_atomic": 0.06875591774810817,
"volume": 814.4753474916834,
"volume_molar": 8.758723550258624,
"formula_full": "Li4 Cr4 P12 O36",
"formula_reduced": "LiCr(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -431.74193036,
"energy_per_atom": -7.709677327857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.01393036,
"band_gap": 2.4006000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9995044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.177000Z",
"spacegroup": 57
}
]
}