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{
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{
"id": "mp-1226517",
"created_at": "2022-09-04T14:47:44.236380Z",
"structure_string": "Ce1 Si1 Ge1 Rh2\n1.0\n-2.067450 2.067450 5.152164\n2.067450 -2.067450 5.152164\n2.067450 2.067450 -5.152164\nCe Si Ge Rh\n1 1 1 2\ndirect\n0.998734 0.998734 0.000000 Ce\n0.372501 0.372501 0.000000 Si\n0.618478 0.618478 0.000000 Ge\n0.755144 0.255144 0.500000 Rh\n0.255144 0.755144 0.500000 Rh\n",
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{
"id": "mp-778880",
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"structure_string": "Co16 P24 O84\n1.0\n21.621002 0.000000 0.000000\n0.000000 7.386705 0.000000\n0.000000 7.283051 9.626045\nCo P O\n16 24 84\ndirect\n0.758878 0.324222 0.709654 Co\n0.499414 0.771722 0.265536 Co\n0.253646 0.280074 0.777199 Co\n0.994000 0.807539 0.246447 Co\n0.494000 0.192461 0.253553 Co\n0.753646 0.719926 0.722801 Co\n0.999414 0.228278 0.234464 Co\n0.258878 0.675778 0.790346 Co\n0.741122 0.324222 0.209654 Co\n0.000586 0.771722 0.765536 Co\n0.246354 0.280074 0.277199 Co\n0.506000 0.807539 0.746447 Co\n0.006000 0.192461 0.753553 Co\n0.746354 0.719926 0.222801 Co\n0.500586 0.228278 0.734464 Co\n0.241122 0.675778 0.290346 Co\n0.686997 0.238853 0.993580 P\n0.890084 0.404577 0.831879 P\n0.858436 0.082578 0.157004 P\n0.699939 0.794306 0.445624 P\n0.547004 0.285226 0.968309 P\n0.560411 0.726657 0.525797 P\n0.060411 0.273343 0.974203 P\n0.047004 0.714774 0.531691 P\n0.199939 0.205694 0.054376 P\n0.358436 0.917422 0.342996 P\n0.390084 0.595423 0.668121 P\n0.186997 0.761147 0.506420 P\n0.813003 0.238853 0.493580 P\n0.609916 0.404577 0.331879 P\n0.641564 0.082578 0.657004 P\n0.800061 0.794306 0.945624 P\n0.952996 0.285226 0.468309 P\n0.939589 0.726657 0.025797 P\n0.439589 0.273343 0.474203 P\n0.452996 0.714774 0.031691 P\n0.300061 0.205694 0.554376 P\n0.141564 0.917422 0.842996 P\n0.109916 0.595423 0.168121 P\n0.313003 0.761147 0.006420 P\n0.041920 0.463526 0.596522 O\n0.708255 0.684596 0.374037 O\n0.928830 0.281470 0.789260 O\n0.554281 0.471496 0.608305 O\n0.823698 0.866171 0.200423 O\n0.705104 0.990941 0.077083 O\n0.049440 0.178586 0.895042 O\n0.320254 0.762336 0.325580 O\n0.422976 0.399342 0.682381 O\n0.190418 0.658225 0.428365 O\n0.218648 0.959707 0.134925 O\n0.510463 0.218690 0.889814 O\n0.616396 0.235636 0.954569 O\n0.873492 0.219483 0.994129 O\n0.829184 0.484974 0.749405 O\n0.129385 0.208932 0.025359 O\n0.419759 0.985660 0.261372 O\n0.718596 0.388879 0.851064 O\n0.733586 0.652133 0.586526 O\n0.030120 0.870097 0.376431 O\n0.021226 0.147757 0.107695 O\n0.521226 0.852243 0.392305 O\n0.530120 0.129903 0.123569 O\n0.233586 0.347867 0.913474 O\n0.218596 0.611121 0.648936 O\n0.919759 0.014340 0.238628 O\n0.629385 0.791068 0.474641 O\n0.329184 0.515026 0.750595 O\n0.373492 0.780517 0.505871 O\n0.116396 0.764364 0.545431 O\n0.010463 0.781310 0.610186 O\n0.718648 0.040293 0.365075 O\n0.690418 0.341775 0.071635 O\n0.922976 0.600658 0.817619 O\n0.820254 0.237664 0.174420 O\n0.549440 0.821414 0.604958 O\n0.205104 0.009059 0.422917 O\n0.323698 0.133829 0.299577 O\n0.054281 0.528504 0.891695 O\n0.428830 0.718530 0.710740 O\n0.208255 0.315404 0.125963 O\n0.541920 0.536474 0.903478 O\n0.458080 0.463526 0.096522 O\n0.791745 0.684596 0.874037 O\n0.571170 0.281470 0.289260 O\n0.945719 0.471496 0.108305 O\n0.676302 0.866171 0.700423 O\n0.794896 0.990941 0.577083 O\n0.450560 0.178586 0.395042 O\n0.179746 0.762336 0.825580 O\n0.077024 0.399342 0.182381 O\n0.309582 0.658225 0.928365 O\n0.281352 0.959707 0.634925 O\n0.989537 0.218690 0.389814 O\n0.883604 0.235636 0.454569 O\n0.626508 0.219483 0.494129 O\n0.670816 0.484974 0.249405 O\n0.370615 0.208932 0.525359 O\n0.080241 0.985660 0.761372 O\n0.781404 0.388879 0.351064 O\n0.766414 0.652133 0.086526 O\n0.469880 0.870097 0.876431 O\n0.478774 0.147757 0.607695 O\n0.978774 0.852243 0.892305 O\n0.969880 0.129903 0.623569 O\n0.266414 0.347867 0.413474 O\n0.281404 0.611121 0.148936 O\n0.580241 0.014340 0.738628 O\n0.870615 0.791068 0.974641 O\n0.170816 0.515026 0.250595 O\n0.126508 0.780517 0.005871 O\n0.383604 0.764364 0.045431 O\n0.489537 0.781310 0.110186 O\n0.781352 0.040293 0.865075 O\n0.809582 0.341775 0.571635 O\n0.577024 0.600658 0.317619 O\n0.679746 0.237664 0.674420 O\n0.950560 0.821414 0.104958 O\n0.294896 0.009059 0.922917 O\n0.176302 0.133829 0.799577 O\n0.445719 0.528504 0.391695 O\n0.071170 0.718530 0.210740 O\n0.291745 0.315404 0.625963 O\n0.958080 0.536474 0.403478 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.273054540073411,
"density_atomic": 0.08065795848830405,
"volume": 1537.3560442641358,
"volume_molar": 7.466269755480174,
"formula_full": "Co16 P24 O84",
"formula_reduced": "Co4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -915.67925307,
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"updated_at": "2021-11-28T01:38:20.296000Z",
"spacegroup": 14
},
{
"id": "mp-1028171",
"created_at": "2022-09-04T14:47:44.280620Z",
"structure_string": "K1 Ca1 Mg14\n1.0\n6.716177 0.000000 -0.000000\n-3.358089 5.816379 -0.000000\n0.000000 0.000000 10.548569\nK Ca Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 K\n0.166667 0.333333 0.125000 Ca\n0.172002 0.836001 0.125000 Mg\n0.170495 0.835247 0.625000 Mg\n0.663999 0.327998 0.125000 Mg\n0.664753 0.329505 0.625000 Mg\n0.663999 0.836001 0.125000 Mg\n0.664753 0.835247 0.625000 Mg\n0.339841 0.160159 0.371311 Mg\n0.339841 0.160159 0.878689 Mg\n0.339841 0.679682 0.371311 Mg\n0.339841 0.679682 0.878689 Mg\n0.820318 0.160159 0.371311 Mg\n0.820318 0.160159 0.878689 Mg\n0.833333 0.666667 0.375066 Mg\n0.833333 0.666667 0.874934 Mg\n",
"nsites": 16,
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"elements": [
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"Mg"
],
"chemical_system": "Ca-K-Mg",
"density": 1.6902739034047216,
"density_atomic": 0.0388285885378912,
"volume": 412.06751526356067,
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"formula_full": "K1 Ca1 Mg14",
"formula_reduced": "KCaMg14",
"formula_anonymous": "ABC14",
"energy": -24.04124672,
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"updated_at": "2021-11-28T01:38:19.988000Z",
"spacegroup": 187
},
{
"id": "mp-1204373",
"created_at": "2022-09-04T14:47:44.304373Z",
"structure_string": "Tm4 Sb4 Mo8 O36\n1.0\n7.108820 6.498835 0.000000\n-7.108820 6.498835 0.000000\n0.000000 5.982253 8.946761\nTm Sb Mo O\n4 4 8 36\ndirect\n0.670873 0.329127 0.750000 Tm\n0.329127 0.670873 0.250000 Tm\n0.126419 0.873581 0.750000 Tm\n0.873581 0.126419 0.250000 Tm\n0.653027 0.616924 0.965898 Sb\n0.383076 0.346973 0.534102 Sb\n0.346973 0.383076 0.034102 Sb\n0.616924 0.653027 0.465898 Sb\n0.045642 0.259295 0.474210 Mo\n0.740705 0.954358 0.025790 Mo\n0.954358 0.740705 0.525790 Mo\n0.259295 0.045642 0.974210 Mo\n0.058342 0.433558 0.806705 Mo\n0.566442 0.941658 0.693295 Mo\n0.941658 0.566442 0.193295 Mo\n0.433558 0.058342 0.306705 Mo\n0.068022 0.094009 0.602141 O\n0.905991 0.931978 0.897859 O\n0.931978 0.905991 0.397859 O\n0.094009 0.068022 0.102141 O\n0.867516 0.297471 0.570254 O\n0.702529 0.132484 0.929746 O\n0.132484 0.702529 0.429746 O\n0.297471 0.867516 0.070254 O\n0.041028 0.220071 0.324650 O\n0.779929 0.958972 0.175350 O\n0.958972 0.779929 0.675350 O\n0.220071 0.041028 0.824650 O\n0.777815 0.593324 0.580317 O\n0.406676 0.222185 0.919683 O\n0.222185 0.406676 0.419683 O\n0.593324 0.777815 0.080317 O\n0.977281 0.305149 0.000591 O\n0.694851 0.022719 0.499409 O\n0.022719 0.694851 0.999410 O\n0.305149 0.977281 0.500591 O\n0.148501 0.622140 0.769740 O\n0.377860 0.851499 0.730260 O\n0.851499 0.377860 0.230260 O\n0.622140 0.148501 0.269740 O\n0.906317 0.444650 0.749574 O\n0.555350 0.093683 0.750426 O\n0.093683 0.555350 0.250426 O\n0.444650 0.906317 0.249574 O\n0.208647 0.360504 0.702759 O\n0.639496 0.791353 0.797241 O\n0.791353 0.639496 0.297241 O\n0.360504 0.208647 0.202759 O\n0.577506 0.457854 0.898431 O\n0.542146 0.422494 0.601569 O\n0.422494 0.542146 0.101569 O\n0.457854 0.577506 0.398431 O\n",
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],
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"volume": 826.6636857877303,
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"formula_full": "Tm4 Sb4 Mo8 O36",
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"spacegroup": 15
},
{
"id": "mp-1331145",
"created_at": "2022-09-04T14:47:44.312208Z",
"structure_string": "Ca12 Si12 Sb8 O48\n1.0\n-6.369440 6.369440 6.369440\n6.369440 -6.369440 6.369440\n6.369440 6.369440 -6.369440\nCa Si Sb O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.596573 0.889513 0.374989 O\n0.374989 0.596573 0.889513 O\n0.278416 0.292939 0.903427 O\n0.485476 0.610487 0.207061 O\n0.292939 0.889513 0.014524 O\n0.125011 0.014524 0.221584 O\n0.374989 0.278416 0.485476 O\n0.889513 0.374989 0.596573 O\n0.207061 0.221584 0.596573 O\n0.485476 0.374989 0.278416 O\n0.889513 0.014524 0.292939 O\n0.610487 0.903427 0.125011 O\n0.903427 0.125011 0.610487 O\n0.278416 0.485476 0.374989 O\n0.596573 0.207061 0.221584 O\n0.221584 0.596573 0.207061 O\n0.014524 0.292939 0.889513 O\n0.903427 0.278416 0.292939 O\n0.014524 0.221584 0.125011 O\n0.792939 0.778416 0.403427 O\n0.207061 0.485476 0.610487 O\n0.610487 0.207061 0.485476 O\n0.221584 0.125011 0.014524 O\n0.125011 0.610487 0.903427 O\n0.403427 0.110487 0.625011 O\n0.625011 0.403427 0.110487 O\n0.721584 0.707061 0.096573 O\n0.514524 0.389513 0.792939 O\n0.707061 0.110487 0.985476 O\n0.874989 0.985476 0.778416 O\n0.625011 0.721584 0.514524 O\n0.110487 0.625011 0.403427 O\n0.874989 0.389513 0.096573 O\n0.778416 0.874989 0.985476 O\n0.389513 0.792939 0.514524 O\n0.707061 0.096573 0.721584 O\n0.792939 0.514524 0.389513 O\n0.985476 0.778416 0.874989 O\n0.096573 0.721584 0.707061 O\n0.985476 0.707061 0.110487 O\n0.778416 0.403427 0.792939 O\n0.403427 0.792939 0.778416 O\n0.721584 0.514524 0.625011 O\n0.096573 0.874989 0.389513 O\n0.389513 0.096573 0.874989 O\n0.110487 0.985476 0.707061 O\n0.514524 0.625011 0.721584 O\n0.292939 0.903427 0.278416 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 4.112704989265168,
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"volume": 1033.6267592028817,
"volume_molar": 7.780807296527974,
"formula_full": "Ca12 Si12 Sb8 O48",
"formula_reduced": "Ca3Si3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -591.90456559,
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"updated_at": "2021-11-28T01:38:18.286000Z",
"spacegroup": 230
},
{
"id": "mp-582399",
"created_at": "2022-09-04T14:47:44.480124Z",
"structure_string": "Pu6 Pd10\n1.0\n3.619783 -4.615486 0.000000\n3.619783 4.615486 0.000000\n0.000000 0.000000 9.809962\nPu Pd\n6 10\ndirect\n0.797126 0.202874 0.000000 Pu\n0.202874 0.797126 0.500000 Pu\n0.202874 0.797126 0.000000 Pu\n0.627403 0.627403 0.250000 Pu\n0.372597 0.372597 0.750000 Pu\n0.797126 0.202874 0.500000 Pu\n0.933192 0.488492 0.750000 Pd\n0.066808 0.511508 0.250000 Pd\n0.685162 0.685162 0.548849 Pd\n0.974836 0.974836 0.750000 Pd\n0.314838 0.314838 0.048849 Pd\n0.488492 0.933192 0.750000 Pd\n0.511508 0.066808 0.250000 Pd\n0.025164 0.025164 0.250000 Pd\n0.685162 0.685162 0.951151 Pd\n0.314838 0.314838 0.451151 Pd\n",
"nsites": 16,
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"formula_full": "Pu6 Pd10",
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"energy": -134.52812336,
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{
"id": "mp-1077939",
"created_at": "2022-09-04T14:47:55.605757Z",
"structure_string": "Cr1 Te4 Rh2\n1.0\n2.051392 6.578354 0.000000\n-2.051392 6.578354 0.000000\n0.000000 3.734786 6.003291\nCr Te Rh\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.367823 0.367823 0.965149 Te\n0.632177 0.632177 0.034851 Te\n0.129477 0.129477 0.534001 Te\n0.870523 0.870523 0.465999 Te\n0.253295 0.253295 0.737316 Rh\n0.746705 0.746705 0.262684 Rh\n",
"nsites": 7,
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"elements": [
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"Rh"
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