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{
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{
"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",
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"formula_full": "Sr1 Ca3 Mn4 O12",
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{
"id": "mp-31036",
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"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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"density": 5.224529778257015,
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"volume": 506.8198877189172,
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"formula_full": "Cu4 Te8 Br4",
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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",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Nb-Si",
"density": 6.967600937206338,
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"volume": 261.5777182733681,
"volume_molar": 9.845361494511542,
"formula_full": "Nb10 Si6",
"formula_reduced": "Nb5Si3",
"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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"elements": [
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],
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"density": 2.2546082350058487,
"density_atomic": 0.09631799382190263,
"volume": 685.2302189976849,
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"formula_full": "Cu4 H20 N8 O34",
"formula_reduced": "Cu2H10N4O17",
"formula_anonymous": "A2B4C10D17",
"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",
"nsites": 13,
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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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"spacegroup": 139
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{
"id": "mp-768982",
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"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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"spacegroup": 7
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{
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"structure_string": "Fe4 Ni4 P8 O36\n1.0\n6.317239 0.000000 0.000000\n0.000000 7.739824 0.000000\n0.000000 0.000000 14.091155\nFe Ni P O\n4 4 8 36\ndirect\n0.750000 0.845645 0.380969 Fe\n0.250000 0.154355 0.619031 Fe\n0.250000 0.345645 0.119031 Fe\n0.750000 0.654355 0.880969 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.250000 0.849540 0.438467 P\n0.750000 0.150460 0.561533 P\n0.750000 0.349540 0.061533 P\n0.250000 0.650460 0.938467 P\n0.750000 0.890385 0.187752 P\n0.250000 0.109615 0.812248 P\n0.250000 0.390385 0.312248 P\n0.750000 0.609615 0.687752 P\n0.046139 0.098051 0.872036 O\n0.546139 0.901949 0.127964 O\n0.953861 0.598051 0.627964 O\n0.453861 0.401949 0.372036 O\n0.953861 0.901949 0.127964 O\n0.453861 0.098051 0.872036 O\n0.046139 0.401949 0.372036 O\n0.546139 0.598051 0.627964 O\n0.250000 0.838469 0.979767 O\n0.750000 0.161531 0.020233 O\n0.750000 0.338469 0.520233 O\n0.250000 0.661531 0.479767 O\n0.750000 0.640760 0.453544 O\n0.250000 0.359240 0.546456 O\n0.250000 0.140760 0.046456 O\n0.750000 0.859240 0.953544 O\n0.750000 0.722983 0.248639 O\n0.250000 0.277017 0.751361 O\n0.250000 0.222983 0.251361 O\n0.750000 0.777017 0.748639 O\n0.443691 0.634305 0.873247 O\n0.943691 0.365695 0.126753 O\n0.556309 0.134305 0.626753 O\n0.056309 0.865695 0.373247 O\n0.556309 0.365695 0.126753 O\n0.056309 0.634305 0.873247 O\n0.443691 0.865695 0.373247 O\n0.943691 0.134305 0.626753 O\n0.750000 0.470841 0.768082 O\n0.250000 0.529159 0.231918 O\n0.250000 0.970841 0.731918 O\n0.750000 0.029159 0.268082 O\n0.750000 0.482012 0.982296 O\n0.250000 0.517988 0.017704 O\n0.250000 0.982012 0.517704 O\n0.750000 0.017988 0.482296 O\n",
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{
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"structure_string": "Sr6 Zr2 N6\n1.0\n8.227826 0.000017 0.000000\n-4.113890 7.125589 0.000000\n0.000000 0.000000 5.385594\nSr Zr N\n6 2 6\ndirect\n0.887473 0.661008 0.250000 Sr\n0.773534 0.112523 0.250000 Sr\n0.338982 0.226456 0.250000 Sr\n0.112527 0.338992 0.750000 Sr\n0.226466 0.887477 0.750000 Sr\n0.661018 0.773544 0.750000 Sr\n0.666671 0.333339 0.750000 Zr\n0.333329 0.666661 0.250000 Zr\n0.861673 0.617849 0.750000 N\n0.756184 0.138328 0.750000 N\n0.382144 0.243816 0.750000 N\n0.138327 0.382151 0.250000 N\n0.243816 0.861672 0.250000 N\n0.617856 0.756184 0.250000 N\n",
"nsites": 14,
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{
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{
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{
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"structure_string": "Al1 Cr4 Ga1 C2\n1.0\n1.427373 -2.472282 0.000000\n1.427373 2.472282 0.000000\n0.000000 0.000000 12.614087\nAl Cr Ga C\n1 4 1 2\ndirect\n0.666667 0.333333 0.000000 Al\n0.666667 0.333333 0.664682 Cr\n0.333333 0.666667 0.834166 Cr\n0.333333 0.666667 0.165834 Cr\n0.666667 0.333333 0.335318 Cr\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.749582 C\n0.000000 0.000000 0.250418 C\n",
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{
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}
]
}