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{
"id": "mp-1078160",
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"structure_string": "Cr2 Co1 Se4\n1.0\n1.828047 6.301754 0.000000\n-1.828047 6.301754 0.000000\n0.000000 3.072886 5.572277\nCr Co Se\n2 1 4\ndirect\n0.260433 0.260433 0.718528 Cr\n0.739567 0.739567 0.281472 Cr\n0.000000 0.000000 0.000000 Co\n0.371579 0.371579 0.972279 Se\n0.628421 0.628421 0.027721 Se\n0.114960 0.114960 0.556946 Se\n0.885040 0.885040 0.443054 Se\n",
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{
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"nsites": 64,
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"elements": [
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"formula_full": "C24 F40",
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"formula_anonymous": "A3B5",
"energy": -392.28673371,
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"spacegroup": 2
},
{
"id": "mp-1094041",
"created_at": "2022-09-04T14:44:25.556793Z",
"structure_string": "Sr1 Ca3 Mn4 O12\n1.0\n3.834486 0.000000 0.000000\n0.000000 3.834486 0.000000\n0.000000 0.000000 15.283007\nSr Ca Mn O\n1 3 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.250252 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.749748 Ca\n0.000000 0.000000 0.873296 Mn\n0.000000 0.000000 0.126704 Mn\n0.000000 0.000000 0.375427 Mn\n0.000000 0.000000 0.624573 Mn\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.251701 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.748299 O\n0.500000 0.000000 0.870150 O\n0.500000 0.000000 0.129850 O\n0.500000 0.000000 0.375938 O\n0.500000 0.000000 0.624062 O\n0.000000 0.500000 0.870150 O\n0.000000 0.500000 0.129850 O\n0.000000 0.500000 0.375938 O\n0.000000 0.500000 0.624062 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.578641777473802,
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"volume": 224.71037524214765,
"volume_molar": 6.766187549703162,
"formula_full": "Sr1 Ca3 Mn4 O12",
"formula_reduced": "SrCa3Mn4O12",
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"energy": -152.18382135,
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"spacegroup": 123
},
{
"id": "mp-31036",
"created_at": "2022-09-04T14:44:25.567280Z",
"structure_string": "Cu4 Te8 Br4\n1.0\n5.228464 0.000000 0.000000\n0.000000 8.396973 0.000000\n0.000000 5.473513 11.544012\nCu Te Br\n4 8 4\ndirect\n0.130234 0.179015 0.250891 Cu\n0.630234 0.820985 0.249109 Cu\n0.869766 0.820985 0.749109 Cu\n0.369766 0.179015 0.750891 Cu\n0.030358 0.278692 0.853805 Te\n0.788169 0.412058 0.149628 Te\n0.711831 0.412058 0.649628 Te\n0.211831 0.587942 0.850372 Te\n0.530358 0.721308 0.646195 Te\n0.969642 0.721308 0.146195 Te\n0.469642 0.278692 0.353805 Te\n0.288169 0.587942 0.350372 Te\n0.123631 0.084511 0.621144 Br\n0.376369 0.084511 0.121144 Br\n0.876369 0.915489 0.378856 Br\n0.623631 0.915489 0.878856 Br\n",
"nsites": 16,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Cu-Te",
"density": 5.224529778257015,
"density_atomic": 0.031569400466924094,
"volume": 506.8198877189172,
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"formula_full": "Cu4 Te8 Br4",
"formula_reduced": "CuTe2Br",
"formula_anonymous": "ABC2",
"energy": -56.85458077,
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"updated_at": "2021-11-28T01:36:42.958000Z",
"spacegroup": 14
},
{
"id": "mp-13686",
"created_at": "2022-09-04T14:44:25.581725Z",
"structure_string": "Nb10 Si6\n1.0\n-3.307517 3.307517 5.977734\n3.307517 -3.307517 5.977734\n3.307517 3.307517 -5.977734\nNb Si\n10 6\ndirect\n0.017147 0.184660 0.500000 Nb\n0.517147 0.017147 0.832487 Nb\n0.184660 0.684660 0.167513 Nb\n0.482853 0.982853 0.167513 Nb\n0.684660 0.517147 0.500000 Nb\n0.982853 0.815340 0.500000 Nb\n0.315340 0.482853 0.500000 Nb\n0.815340 0.315340 0.832487 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.129100 0.629100 0.758200 Si\n0.629100 0.870900 0.500000 Si\n0.370900 0.129100 0.500000 Si\n0.870900 0.370900 0.241800 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
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"elements": [
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"density": 6.967600937206338,
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"volume": 261.5777182733681,
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"formula_full": "Nb10 Si6",
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"formula_anonymous": "A3B5",
"energy": -144.00645307000002,
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"spacegroup": 140
},
{
"id": "mp-1203834",
"created_at": "2022-09-04T14:44:25.584822Z",
"structure_string": "Cu4 H20 N8 O34\n1.0\n0.000000 5.036131 0.000000\n-8.353374 2.518065 -7.526255\n-8.424750 2.518065 8.697804\nCu H N O\n4 20 8 34\ndirect\n0.885717 0.738689 0.510872 Cu\n0.864722 0.238689 0.010872 Cu\n0.114283 0.261311 0.489128 Cu\n0.135278 0.761311 0.989128 Cu\n0.851999 0.890304 0.649633 H\n0.608064 0.390304 0.149633 H\n0.148001 0.109696 0.350367 H\n0.391936 0.609696 0.850367 H\n0.547377 0.865620 0.663093 H\n0.923910 0.365620 0.163093 H\n0.452623 0.134380 0.336907 H\n0.076090 0.634380 0.836907 H\n0.080380 0.564321 0.384806 H\n0.970493 0.064321 0.884806 H\n0.919620 0.435679 0.615194 H\n0.029507 0.935679 0.115194 H\n0.201560 0.677625 0.329564 H\n0.791252 0.177625 0.829564 H\n0.798440 0.322375 0.670436 H\n0.208748 0.822375 0.170436 H\n0.492258 0.200170 0.705625 H\n0.601947 0.700170 0.205625 H\n0.507742 0.799830 0.294375 H\n0.398053 0.299830 0.794375 H\n0.804666 0.947050 0.389082 N\n0.859202 0.447050 0.889082 N\n0.195334 0.052950 0.610918 N\n0.140798 0.552950 0.110918 N\n0.677835 0.889893 0.913569 N\n0.518704 0.389893 0.413569 N\n0.322165 0.110107 0.086431 N\n0.481296 0.610107 0.586431 N\n0.841007 0.044121 0.340688 O\n0.774184 0.544121 0.840688 O\n0.158993 0.955879 0.659312 O\n0.225816 0.455879 0.159312 O\n0.004910 0.882613 0.432749 O\n0.679728 0.382613 0.932749 O\n0.995090 0.117387 0.567251 O\n0.320272 0.617387 0.067251 O\n0.583389 0.911128 0.397269 O\n0.108214 0.411128 0.897269 O\n0.416611 0.088872 0.602731 O\n0.891786 0.588872 0.102731 O\n0.524429 0.973427 0.873227 O\n0.628917 0.473427 0.373227 O\n0.475571 0.026573 0.126773 O\n0.371083 0.526573 0.626773 O\n0.611763 0.793347 0.951025 O\n0.643865 0.293347 0.451025 O\n0.388237 0.206653 0.048975 O\n0.356135 0.706653 0.548975 O\n0.929735 0.902466 0.917707 O\n0.250092 0.402466 0.417707 O\n0.070265 0.097534 0.082293 O\n0.749908 0.597534 0.582293 O\n0.746207 0.827102 0.650415 O\n0.776276 0.327102 0.150415 O\n0.253793 0.172898 0.349585 O\n0.223724 0.672898 0.849585 O\n0.030301 0.651650 0.371695 O\n0.946353 0.151650 0.871695 O\n0.969699 0.348350 0.628305 O\n0.053647 0.848350 0.128305 O\n0.561443 0.250000 0.750000 O\n0.438557 0.750000 0.250000 O\n",
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],
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"volume": 685.2302189976849,
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"formula_full": "Cu4 H20 N8 O34",
"formula_reduced": "Cu2H10N4O17",
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"energy": -386.66652088,
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"updated_at": "2021-11-28T01:36:37.884000Z",
"spacegroup": 15
},
{
"id": "mp-22508",
"created_at": "2022-09-04T14:44:25.585993Z",
"structure_string": "Y1 Mn12\n1.0\n-4.139032 4.139032 2.355388\n4.139032 -4.139032 2.355388\n4.139032 4.139032 -2.355388\nY Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mn\n0.000000 0.634623 0.634623 Mn\n0.365377 0.000000 0.365377 Mn\n0.634623 0.000000 0.634623 Mn\n0.000000 0.365377 0.365377 Mn\n0.500000 0.729557 0.229557 Mn\n0.270443 0.500000 0.770443 Mn\n0.729557 0.500000 0.229557 Mn\n0.500000 0.270443 0.770443 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n",
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"density": 7.6970614250478455,
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"volume": 161.40612737127827,
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"formula_full": "Y1 Mn12",
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{
"id": "mp-768982",
"created_at": "2022-09-04T14:44:25.588651Z",
"structure_string": "Li14 Nb2 S12\n1.0\n7.256254 0.000000 0.000000\n0.000000 7.191312 0.000000\n0.000000 6.928610 10.304351\nLi Nb S\n14 2 12\ndirect\n0.408064 0.374589 0.545224 Li\n0.907233 0.185084 0.700845 Li\n0.915702 0.494480 0.314367 Li\n0.517970 0.478234 0.233243 Li\n0.022614 0.658434 0.017888 Li\n0.367779 0.865765 0.831876 Li\n0.733906 0.126055 0.481269 Li\n0.591936 0.374589 0.045224 Li\n0.092767 0.185084 0.200845 Li\n0.084298 0.494480 0.814367 Li\n0.482030 0.478234 0.733243 Li\n0.977386 0.658434 0.517888 Li\n0.632221 0.865765 0.331876 Li\n0.266094 0.126055 0.981269 Li\n0.753599 0.991461 0.004532 Nb\n0.246401 0.991461 0.504532 Nb\n0.230604 0.247846 0.751515 S\n0.736893 0.465173 0.493459 S\n0.244150 0.372391 0.365354 S\n0.739385 0.832424 0.889601 S\n0.982763 0.865925 0.626827 S\n0.497062 0.884170 0.638116 S\n0.769396 0.247846 0.251515 S\n0.263107 0.465173 0.993459 S\n0.755850 0.372391 0.865354 S\n0.260615 0.832424 0.389601 S\n0.017237 0.865925 0.126827 S\n0.502938 0.884170 0.138116 S\n",
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{
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