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{
"id": "mp-1179587",
"created_at": "2022-09-04T14:47:21.763938Z",
"structure_string": "Sb8 O16\n1.0\n5.581407 0.000000 0.000000\n0.000000 6.066209 0.000000\n0.000000 0.000000 10.491225\nSb O\n8 16\ndirect\n0.152212 0.000000 0.000000 Sb\n0.847788 0.000000 0.500000 Sb\n0.000000 0.595874 0.250000 Sb\n0.500000 0.904126 0.250000 Sb\n0.347788 0.500000 0.500000 Sb\n0.000000 0.404126 0.750000 Sb\n0.652212 0.500000 0.000000 Sb\n0.500000 0.095874 0.750000 Sb\n0.392855 0.872422 0.872438 O\n0.892855 0.627578 0.872438 O\n0.270891 0.294387 0.865972 O\n0.729109 0.294387 0.634028 O\n0.107145 0.372422 0.372438 O\n0.229109 0.794387 0.365972 O\n0.392855 0.127578 0.127562 O\n0.770891 0.205613 0.865972 O\n0.892855 0.372422 0.127562 O\n0.607145 0.127578 0.372438 O\n0.770891 0.794387 0.134028 O\n0.229109 0.205613 0.634028 O\n0.107145 0.627578 0.627562 O\n0.270891 0.705613 0.134028 O\n0.607145 0.872422 0.627562 O\n0.729109 0.705613 0.365972 O\n",
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{
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"structure_string": "Ba1 Mg3 O4\n1.0\n4.841308 0.000000 -0.000000\n0.000000 4.841308 -0.000000\n0.000000 0.000000 4.841308\nBa Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Mg3 O4",
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"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:38:07.531000Z",
"spacegroup": 221
},
{
"id": "mp-571510",
"created_at": "2022-09-04T14:47:20.493682Z",
"structure_string": "Pr20 B8 C20\n1.0\n8.681672 0.000000 0.000000\n0.000000 8.681672 0.000000\n0.000000 0.000000 11.089341\nPr B C\n20 8 20\ndirect\n0.593307 0.713459 0.898294 Pr\n0.406693 0.286541 0.898294 Pr\n0.500000 0.000000 0.643164 Pr\n0.500000 0.000000 0.143164 Pr\n0.713459 0.593307 0.601706 Pr\n0.906693 0.213459 0.601706 Pr\n0.093307 0.213459 0.101706 Pr\n0.786541 0.906693 0.398294 Pr\n0.213459 0.906693 0.898294 Pr\n0.406693 0.713459 0.398294 Pr\n0.213459 0.093307 0.398294 Pr\n0.286541 0.406693 0.601706 Pr\n0.713459 0.406693 0.101706 Pr\n0.786541 0.093307 0.898294 Pr\n0.286541 0.593307 0.101706 Pr\n0.593307 0.286541 0.398294 Pr\n0.093307 0.786541 0.601706 Pr\n0.000000 0.500000 0.356836 Pr\n0.000000 0.500000 0.856836 Pr\n0.906693 0.786541 0.101706 Pr\n0.844152 0.155848 0.250000 B\n0.655848 0.655848 0.250000 B\n0.344152 0.344152 0.250000 B\n0.155848 0.844152 0.250000 B\n0.844152 0.844152 0.750000 B\n0.155848 0.155848 0.750000 B\n0.655848 0.344152 0.750000 B\n0.344152 0.655848 0.750000 B\n0.103960 0.800854 0.371321 C\n0.000000 0.500000 0.095724 C\n0.000000 0.500000 0.595724 C\n0.500000 0.000000 0.904276 C\n0.603960 0.699146 0.128679 C\n0.103960 0.199146 0.871321 C\n0.396040 0.300854 0.128679 C\n0.896040 0.199146 0.371321 C\n0.800854 0.103960 0.128679 C\n0.800854 0.896040 0.628679 C\n0.300854 0.603960 0.871321 C\n0.699146 0.396040 0.871321 C\n0.199146 0.896040 0.128679 C\n0.500000 0.000000 0.404276 C\n0.603960 0.300854 0.628679 C\n0.896040 0.800854 0.871321 C\n0.396040 0.699146 0.628679 C\n0.300854 0.396040 0.371321 C\n0.199146 0.103960 0.628679 C\n0.699146 0.603960 0.371321 C\n",
"nsites": 48,
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"elements": [
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"chemical_system": "B-C-Pr",
"density": 6.247945572535024,
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"volume": 835.8194746843031,
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"formula_full": "Pr20 B8 C20",
"formula_reduced": "Pr5B2C5",
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"energy": -344.44095294,
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"updated_at": "2021-11-28T01:38:01.914000Z",
"spacegroup": 130
},
{
"id": "mp-1190981",
"created_at": "2022-09-04T14:47:21.681209Z",
"structure_string": "Sr8 Zn4 S12\n1.0\n4.096366 0.000000 0.000000\n0.000000 8.532385 0.000000\n0.000000 0.000000 16.522027\nSr Zn S\n8 4 12\ndirect\n0.750000 0.240760 0.541863 Sr\n0.250000 0.759240 0.458137 Sr\n0.250000 0.259240 0.041863 Sr\n0.750000 0.740760 0.958137 Sr\n0.250000 0.419780 0.784882 Sr\n0.750000 0.580220 0.215118 Sr\n0.750000 0.080220 0.284882 Sr\n0.250000 0.919780 0.715118 Sr\n0.750000 0.126957 0.866631 Zn\n0.250000 0.873043 0.133369 Zn\n0.250000 0.373043 0.366631 Zn\n0.750000 0.626957 0.633369 Zn\n0.750000 0.181184 0.726435 S\n0.250000 0.818816 0.273565 S\n0.250000 0.318816 0.226435 S\n0.750000 0.681184 0.773565 S\n0.250000 0.491218 0.598757 S\n0.750000 0.508782 0.401243 S\n0.750000 0.008782 0.098757 S\n0.250000 0.991218 0.901243 S\n0.750000 0.373928 0.928146 S\n0.250000 0.626072 0.071854 S\n0.250000 0.126072 0.428146 S\n0.750000 0.873928 0.571854 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"chemical_system": "S-Sr-Zn",
"density": 3.8744082500765686,
"density_atomic": 0.04156030420918199,
"volume": 577.4741175907379,
"volume_molar": 14.490126755784233,
"formula_full": "Sr8 Zn4 S12",
"formula_reduced": "Sr2ZnS3",
"formula_anonymous": "AB2C3",
"energy": -114.05020306,
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"updated_at": "2021-11-28T01:38:05.546000Z",
"spacegroup": 62
},
{
"id": "mp-1042976",
"created_at": "2022-09-04T14:47:20.726398Z",
"structure_string": "Ca2 Ti4 O10\n1.0\n3.815406 0.000000 0.000000\n-1.907703 5.550213 0.000000\n0.000000 0.000000 11.505543\nCa Ti O\n2 4 10\ndirect\n0.901518 0.803034 0.750000 Ca\n0.098483 0.196967 0.250000 Ca\n0.204889 0.409779 0.596875 Ti\n0.795112 0.590222 0.403124 Ti\n0.795112 0.590222 0.096876 Ti\n0.204889 0.409779 0.903125 Ti\n0.714527 0.429055 0.250000 O\n0.285473 0.570946 0.750000 O\n0.241063 0.482126 0.075716 O\n0.758939 0.517875 0.924284 O\n0.758939 0.517875 0.575716 O\n0.241063 0.482126 0.424283 O\n0.054390 0.108780 0.620832 O\n0.945610 0.891219 0.379168 O\n0.054390 0.108780 0.879168 O\n0.945610 0.891219 0.120833 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-O-Ti",
"density": 2.9416508007609994,
"density_atomic": 0.06566931015878445,
"volume": 243.64501410648234,
"volume_molar": 9.170403565133888,
"formula_full": "Ca2 Ti4 O10",
"formula_reduced": "CaTi2O5",
"formula_anonymous": "AB2C5",
"energy": -140.8788055,
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"updated_at": "2021-11-28T01:38:05.909000Z",
"spacegroup": 63
},
{
"id": "mp-1191189",
"created_at": "2022-09-04T14:47:21.243479Z",
"structure_string": "Cd4 Sb4 O14\n1.0\n0.000000 5.224368 5.224368\n5.224368 0.000000 5.224368\n5.224368 5.224368 0.000000\nCd Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.699022 0.699022 0.300978 O\n0.300978 0.300978 0.699022 O\n0.699022 0.300978 0.699022 O\n0.300978 0.699022 0.300978 O\n0.300978 0.699022 0.699022 O\n0.699022 0.300978 0.300978 O\n0.550978 0.550978 0.949022 O\n0.949022 0.949022 0.550978 O\n0.550978 0.949022 0.550978 O\n0.949022 0.550978 0.949022 O\n0.949022 0.550978 0.550978 O\n0.550978 0.949022 0.949022 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.758163189292847,
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"volume": 285.1880198014376,
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"formula_full": "Cd4 Sb4 O14",
"formula_reduced": "Cd2Sb2O7",
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"energy": -128.8865029,
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"spacegroup": 227
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{
"id": "mp-768146",
"created_at": "2022-09-04T14:47:20.518215Z",
"structure_string": "Na4 Al2 P2 C2 O14\n1.0\n6.403593 0.000000 0.000000\n0.000000 5.171667 0.000000\n0.000000 0.275899 8.882701\nNa Al P C O\n4 2 2 2 14\ndirect\n0.504705 0.763084 0.772264 Na\n0.995295 0.763084 0.772264 Na\n0.495295 0.236916 0.227736 Na\n0.004705 0.236916 0.227736 Na\n0.250000 0.217393 0.650044 Al\n0.750000 0.782607 0.349956 Al\n0.750000 0.279218 0.569563 P\n0.250000 0.720782 0.430437 P\n0.250000 0.272096 0.916618 C\n0.750000 0.727904 0.083382 C\n0.750000 0.691651 0.944993 O\n0.250000 0.045099 0.854427 O\n0.250000 0.461818 0.812177 O\n0.946405 0.215402 0.664064 O\n0.553595 0.215402 0.664064 O\n0.250000 0.879473 0.576693 O\n0.750000 0.574888 0.524770 O\n0.250000 0.425112 0.475230 O\n0.750000 0.120527 0.423307 O\n0.446405 0.784598 0.335936 O\n0.053595 0.784598 0.335936 O\n0.750000 0.538182 0.187823 O\n0.750000 0.954901 0.145573 O\n0.250000 0.308349 0.055007 O\n",
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"density": 2.573373773663847,
"density_atomic": 0.08158530166872557,
"volume": 294.1706350177046,
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"formula_full": "Na4 Al2 P2 C2 O14",
"formula_reduced": "Na2AlPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -173.92020345999998,
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"spacegroup": 11
},
{
"id": "mp-554627",
"created_at": "2022-09-04T14:47:21.258240Z",
"structure_string": "Cu12 P2 S10 Br2\n1.0\n3.422757 5.911882 0.000000\n-3.422757 5.911882 0.000000\n0.000000 3.922698 11.261280\nCu P S Br\n12 2 10 2\ndirect\n0.028313 0.960472 0.893142 Cu\n0.268459 0.365163 0.614066 Cu\n0.999110 0.534561 0.883702 Cu\n0.365163 0.268459 0.114066 Cu\n0.461402 0.496105 0.888705 Cu\n0.534561 0.999110 0.383702 Cu\n0.845859 0.146316 0.612744 Cu\n0.772349 0.622758 0.111371 Cu\n0.622758 0.772349 0.611371 Cu\n0.146316 0.845859 0.112744 Cu\n0.496105 0.461402 0.388705 Cu\n0.960472 0.028313 0.393142 Cu\n0.999733 0.500596 0.375655 P\n0.500596 0.999733 0.875655 P\n0.936687 0.442497 0.560480 S\n0.442497 0.936687 0.060480 S\n0.199752 0.193531 0.312366 S\n0.702271 0.169219 0.812659 S\n0.169219 0.702271 0.312659 S\n0.193531 0.199752 0.812366 S\n0.694782 0.669272 0.310259 S\n0.121714 0.615886 0.014241 S\n0.615886 0.121714 0.514241 S\n0.669272 0.694782 0.810259 S\n0.751465 0.245716 0.127741 Br\n0.245716 0.751465 0.627741 Br\n",
"nsites": 26,
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"elements": [
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"P",
"S",
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"chemical_system": "Br-Cu-P-S",
"density": 4.754730393842211,
"density_atomic": 0.05704975334155349,
"volume": 455.7425488650151,
"volume_molar": 10.555945306101151,
"formula_full": "Cu12 P2 S10 Br2",
"formula_reduced": "Cu6PS5Br",
"formula_anonymous": "ABC5D6",
"energy": -116.84162934,
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"spacegroup": 9
},
{
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{
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{
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