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{
"id": "mp-727750",
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"structure_string": "Mn16 P12 N4 O48\n1.0\n6.456567 0.000000 0.000000\n0.000000 9.994862 0.000000\n0.000000 0.000000 16.611202\nMn P N O\n16 12 4 48\ndirect\n0.500000 0.541452 0.096059 Mn\n0.500000 0.458548 0.903941 Mn\n0.000000 0.041452 0.403941 Mn\n0.000000 0.958548 0.596059 Mn\n0.500000 0.983971 0.137163 Mn\n0.500000 0.016029 0.862837 Mn\n0.000000 0.483971 0.362837 Mn\n0.000000 0.516029 0.637163 Mn\n0.248392 0.253345 0.203157 Mn\n0.248392 0.746655 0.796843 Mn\n0.251608 0.753345 0.296843 Mn\n0.251608 0.246655 0.703157 Mn\n0.751608 0.746655 0.796843 Mn\n0.751608 0.253345 0.203157 Mn\n0.748392 0.246655 0.703157 Mn\n0.748392 0.753345 0.296843 Mn\n0.500000 0.043610 0.333570 P\n0.500000 0.956390 0.666430 P\n0.000000 0.543610 0.166430 P\n0.000000 0.456390 0.833570 P\n0.500000 0.461020 0.281630 P\n0.500000 0.538980 0.718370 P\n0.000000 0.961020 0.218370 P\n0.000000 0.038980 0.781630 P\n0.500000 0.784052 0.965644 P\n0.500000 0.215948 0.034356 P\n0.000000 0.284052 0.534356 P\n0.000000 0.715948 0.465644 P\n0.500000 0.300324 0.472272 N\n0.500000 0.699676 0.527728 N\n0.000000 0.800324 0.027728 N\n0.000000 0.199676 0.972272 N\n0.699400 0.083767 0.377452 O\n0.699400 0.916233 0.622548 O\n0.800600 0.583767 0.122548 O\n0.800600 0.416233 0.877452 O\n0.300600 0.916233 0.622548 O\n0.300600 0.083767 0.377452 O\n0.199400 0.416233 0.877452 O\n0.199400 0.583767 0.122548 O\n0.500000 0.628044 0.982120 O\n0.500000 0.371956 0.017880 O\n0.000000 0.128044 0.517880 O\n0.000000 0.871956 0.482120 O\n0.500000 0.405684 0.189029 O\n0.500000 0.594316 0.810971 O\n0.000000 0.905684 0.310971 O\n0.000000 0.094316 0.689029 O\n0.500000 0.848989 0.048017 O\n0.500000 0.151011 0.951983 O\n0.000000 0.348989 0.451983 O\n0.000000 0.651011 0.548017 O\n0.201976 0.903988 0.184372 O\n0.201976 0.096012 0.815628 O\n0.298024 0.403988 0.315628 O\n0.298024 0.596012 0.684372 O\n0.798024 0.096012 0.815628 O\n0.798024 0.903988 0.184372 O\n0.701976 0.596012 0.684372 O\n0.701976 0.403988 0.315628 O\n0.500000 0.117902 0.247668 O\n0.500000 0.882098 0.752332 O\n0.000000 0.617902 0.252332 O\n0.000000 0.382098 0.747668 O\n0.688118 0.173304 0.087669 O\n0.688118 0.826696 0.912331 O\n0.811882 0.673304 0.412331 O\n0.811882 0.326696 0.587669 O\n0.311882 0.826696 0.912331 O\n0.311882 0.173304 0.087669 O\n0.188118 0.326696 0.587669 O\n0.188118 0.673304 0.412331 O\n0.500000 0.889411 0.316455 O\n0.500000 0.110589 0.683545 O\n0.000000 0.389411 0.183545 O\n0.000000 0.610589 0.816455 O\n0.500000 0.616222 0.275474 O\n0.500000 0.383778 0.724526 O\n0.000000 0.116222 0.224526 O\n0.000000 0.883778 0.775474 O\n",
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],
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"density_atomic": 0.07462948819799323,
"volume": 1071.9623292572867,
"volume_molar": 8.069385045256057,
"formula_full": "Mn16 P12 N4 O48",
"formula_reduced": "Mn4P3NO12",
"formula_anonymous": "AB3C4D12",
"energy": -649.1618615699999,
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"updated_at": "2021-11-28T01:34:53.687000Z",
"spacegroup": 58
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{
"id": "mp-1213925",
"created_at": "2022-09-04T14:40:14.824329Z",
"structure_string": "Cd4 Ge4 P4 O28\n1.0\n3.573751 -5.497527 0.000000\n3.573751 5.497527 0.000000\n0.000000 0.000000 13.439434\nCd Ge P O\n4 4 4 28\ndirect\n0.651359 0.848641 0.750000 Cd\n0.348641 0.151359 0.250000 Cd\n0.848641 0.651359 0.250000 Cd\n0.151359 0.348641 0.750000 Cd\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.150265 0.849735 0.822222 P\n0.849735 0.150265 0.177778 P\n0.349735 0.650265 0.322222 P\n0.650265 0.349735 0.677778 P\n0.468975 0.167845 0.613379 O\n0.531025 0.832155 0.386621 O\n0.031025 0.332155 0.113379 O\n0.332155 0.031025 0.886621 O\n0.968975 0.667845 0.886621 O\n0.667845 0.968975 0.113379 O\n0.167845 0.468975 0.386621 O\n0.832155 0.531025 0.613379 O\n0.530448 0.469552 0.737002 O\n0.469552 0.530448 0.262998 O\n0.969552 0.030448 0.237002 O\n0.030448 0.969552 0.762998 O\n0.683357 0.905781 0.575967 O\n0.316643 0.094219 0.424033 O\n0.816643 0.594219 0.075967 O\n0.594219 0.816643 0.924033 O\n0.183357 0.405781 0.924033 O\n0.405781 0.183357 0.075967 O\n0.905781 0.683357 0.424033 O\n0.094219 0.316643 0.575967 O\n0.265763 0.734237 0.755885 O\n0.734237 0.265763 0.244115 O\n0.234237 0.765763 0.255885 O\n0.765763 0.234237 0.744115 O\n0.237622 0.762378 0.544369 O\n0.762378 0.237622 0.455631 O\n0.262378 0.737622 0.044369 O\n0.737622 0.262378 0.955631 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.1257938271938315,
"density_atomic": 0.07574559055443195,
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"formula_full": "Cd4 Ge4 P4 O28",
"formula_reduced": "CdGePO7",
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{
"id": "mp-1227665",
"created_at": "2022-09-04T14:40:12.144267Z",
"structure_string": "Ba1 Sr1 Ga4\n1.0\n2.205114 -3.819370 0.000000\n2.205114 3.819370 0.000000\n0.000000 0.000000 9.922445\nBa Sr Ga\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.754330 Ga\n0.666667 0.333333 0.245670 Ga\n0.333333 0.666667 0.754330 Ga\n0.333333 0.666667 0.245670 Ga\n",
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"density": 5.005752855355889,
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"spacegroup": 191
},
{
"id": "mp-862335",
"created_at": "2022-09-04T14:40:32.201519Z",
"structure_string": "Li1 As1 Rh2\n1.0\n0.000000 2.973384 2.973384\n2.973384 0.000000 2.973384\n2.973384 2.973384 0.000000\nLi As Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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],
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"density": 9.085861442766824,
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"volume": 52.57544969604937,
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"formula_full": "Li1 As1 Rh2",
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{
"id": "mp-560647",
"created_at": "2022-09-04T14:40:26.397963Z",
"structure_string": "Ca8 Ge4 O16\n1.0\n5.291631 0.000000 0.000000\n0.000000 6.849486 0.000000\n0.000000 0.000000 11.519643\nCa Ge O\n8 4 16\ndirect\n0.006775 0.750000 0.720146 Ca\n0.993225 0.250000 0.279854 Ca\n0.506775 0.250000 0.779854 Ca\n0.493225 0.750000 0.220146 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.430667 0.250000 0.095994 Ge\n0.930667 0.750000 0.404006 Ge\n0.569333 0.750000 0.904006 Ge\n0.069333 0.250000 0.595994 Ge\n0.786470 0.750000 0.546322 O\n0.783707 0.543621 0.336267 O\n0.716293 0.543621 0.836267 O\n0.735855 0.250000 0.592724 O\n0.713530 0.750000 0.046322 O\n0.283707 0.456379 0.163733 O\n0.216293 0.456379 0.663733 O\n0.264145 0.750000 0.407276 O\n0.783707 0.956379 0.336267 O\n0.235855 0.750000 0.907276 O\n0.213530 0.250000 0.453678 O\n0.716293 0.956379 0.836267 O\n0.216293 0.043621 0.663733 O\n0.286470 0.250000 0.953678 O\n0.283707 0.043621 0.163733 O\n0.764145 0.250000 0.092724 O\n",
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"spacegroup": 62
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{
"id": "mp-1103987",
"created_at": "2022-09-04T14:40:18.217373Z",
"structure_string": "Mg4 Si2 O8\n1.0\n-3.521075 3.521075 3.315717\n3.521075 -3.521075 3.315717\n3.521075 3.521075 -3.315717\nMg Si O\n4 2 8\ndirect\n0.125000 0.716650 0.091650 Mg\n0.625000 0.033350 0.908350 Mg\n0.283350 0.375000 0.408350 Mg\n0.966650 0.875000 0.591650 Mg\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.446934 0.632174 0.797898 O\n0.803066 0.100964 0.685240 O\n0.834276 0.649036 0.202102 O\n0.415724 0.117826 0.314760 O\n0.367826 0.165724 0.814760 O\n0.882174 0.196934 0.297898 O\n0.350964 0.553066 0.185240 O\n0.899036 0.584276 0.702102 O\n",
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{
"id": "mp-1006099",
"created_at": "2022-09-04T14:40:13.209331Z",
"structure_string": "Lu4 B16 Rh16\n1.0\n-3.758371 3.758371 7.448065\n3.758371 -3.758371 7.448065\n3.758371 3.758371 -7.448065\nLu B Rh\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.250000 0.250000 0.000000 Lu\n0.747643 0.054825 0.967049 B\n0.087776 0.780594 0.032951 B\n0.502357 0.969406 0.807183 B\n0.162224 0.695175 0.192817 B\n0.445175 0.752357 0.032951 B\n0.719406 0.412224 0.967049 B\n0.530594 0.997643 0.192817 B\n0.804825 0.337776 0.807183 B\n0.002357 0.195175 0.532951 B\n0.662224 0.469406 0.467049 B\n0.247643 0.280594 0.692817 B\n0.587776 0.554825 0.307183 B\n0.304825 0.497643 0.467049 B\n0.030594 0.837776 0.532951 B\n0.219406 0.252357 0.307183 B\n0.945175 0.912224 0.692817 B\n0.696783 0.159072 0.229268 Rh\n0.929805 0.467515 0.770732 Rh\n0.553217 0.282485 0.962289 Rh\n0.320195 0.590928 0.037711 Rh\n0.340928 0.803217 0.770732 Rh\n0.032485 0.570195 0.229268 Rh\n0.217515 0.946783 0.037711 Rh\n0.909072 0.179805 0.962289 Rh\n0.053217 0.090928 0.270732 Rh\n0.820195 0.782485 0.729268 Rh\n0.196783 0.967515 0.537711 Rh\n0.429805 0.659072 0.462289 Rh\n0.409072 0.446783 0.729268 Rh\n0.717515 0.679805 0.270732 Rh\n0.532485 0.303217 0.462289 Rh\n0.840928 0.070195 0.537711 Rh\n",
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"formula_full": "Lu4 B16 Rh16",
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{
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"created_at": "2022-09-04T14:40:16.825574Z",
"structure_string": "Mg6 Ti4 O14\n1.0\n2.599614 -8.944843 0.000000\n2.599614 8.944843 0.000000\n0.000000 0.000000 5.362857\nMg Ti O\n6 4 14\ndirect\n0.253657 0.253657 0.295634 Mg\n0.746343 0.746343 0.795634 Mg\n0.035544 0.423903 0.185039 Mg\n0.964456 0.576097 0.685039 Mg\n0.423903 0.035544 0.185039 Mg\n0.576097 0.964456 0.685039 Mg\n0.858066 0.647042 0.235813 Ti\n0.141934 0.352958 0.735813 Ti\n0.352958 0.141934 0.735813 Ti\n0.647042 0.858066 0.235813 Ti\n0.653157 0.066018 0.307366 O\n0.346843 0.933982 0.807366 O\n0.933982 0.346843 0.807366 O\n0.066018 0.653157 0.307366 O\n0.440473 0.699568 0.941087 O\n0.559527 0.300432 0.441087 O\n0.300432 0.559527 0.441087 O\n0.699568 0.440473 0.941087 O\n0.993263 0.153474 0.076277 O\n0.006737 0.846526 0.576277 O\n0.633250 0.633250 0.193199 O\n0.366750 0.366750 0.693199 O\n0.153474 0.993263 0.076277 O\n0.846526 0.006737 0.576277 O\n",
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"formula_full": "Mg6 Ti4 O14",
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{
"id": "mp-1041676",
"created_at": "2022-09-04T14:40:07.690659Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n6.464637 -3.243631 0.000000\n6.464637 3.243631 0.000000\n4.837145 0.000000 5.377239\nZn Sn O\n2 4 8\ndirect\n0.087534 0.087534 0.087534 Zn\n0.912466 0.912466 0.912466 Zn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.723822 0.723822 0.723822 O\n0.762273 0.285838 0.762273 O\n0.285838 0.762273 0.762273 O\n0.237727 0.237727 0.714162 O\n0.714162 0.237727 0.237727 O\n0.237727 0.714162 0.237727 O\n0.762273 0.762273 0.285838 O\n0.276178 0.276178 0.276178 O\n",
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{
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{
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"structure_string": "Ti4 Si8 C16 N8 Cl16\n1.0\n14.158201 0.000000 0.000000\n0.000000 7.114554 0.000000\n0.000000 5.237162 15.830574\nTi Si C N Cl\n4 8 16 8 16\ndirect\n0.431338 0.120031 0.073864 Ti\n0.068662 0.120031 0.573864 Ti\n0.568662 0.879969 0.926136 Ti\n0.931338 0.879969 0.426136 Ti\n0.153322 0.004899 0.129072 Si\n0.346678 0.004899 0.629072 Si\n0.846678 0.995101 0.870928 Si\n0.653322 0.995101 0.370928 Si\n0.261671 0.277362 0.972408 Si\n0.238329 0.277362 0.472408 Si\n0.738329 0.722638 0.027592 Si\n0.761671 0.722638 0.527592 Si\n0.191544 0.516730 0.919321 C\n0.308456 0.516730 0.419321 C\n0.808456 0.483270 0.080679 C\n0.691544 0.483270 0.580679 C\n0.183537 0.388720 0.880685 C\n0.316463 0.388720 0.380685 C\n0.816463 0.611280 0.119315 C\n0.683537 0.611280 0.619315 C\n0.155361 0.757667 0.210386 C\n0.344639 0.757667 0.710386 C\n0.844639 0.242333 0.789614 C\n0.655361 0.242333 0.289614 C\n0.172987 0.884938 0.247541 C\n0.327013 0.884938 0.747541 C\n0.827013 0.115062 0.752459 C\n0.672987 0.115062 0.252459 C\n0.239829 0.103132 0.063304 N\n0.260171 0.103132 0.563304 N\n0.760171 0.896868 0.936696 N\n0.739829 0.896868 0.436696 N\n0.382054 0.270417 0.965905 N\n0.117946 0.270417 0.465905 N\n0.617946 0.729583 0.034095 N\n0.882054 0.729583 0.534095 N\n0.410707 0.892101 0.957892 Cl\n0.089293 0.892101 0.457892 Cl\n0.589293 0.107899 0.042108 Cl\n0.910707 0.107899 0.542108 Cl\n0.438769 0.349998 0.135530 Cl\n0.061231 0.349998 0.635530 Cl\n0.561231 0.650002 0.864470 Cl\n0.938769 0.650002 0.364470 Cl\n0.409745 0.830325 0.175039 Cl\n0.090255 0.830325 0.675039 Cl\n0.590255 0.169675 0.824961 Cl\n0.909745 0.169675 0.324961 Cl\n0.023544 0.122290 0.095234 Cl\n0.476456 0.122290 0.595234 Cl\n0.976456 0.877710 0.904766 Cl\n0.523544 0.877710 0.404766 Cl\n",
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}