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{
"id": "mp-16085",
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"structure_string": "Nd6 Co58 Si8 B20\n1.0\n11.177082 0.000000 0.000000\n0.000000 11.177082 0.000000\n0.000000 0.000000 7.851189\nNd Co Si B\n6 58 8 20\ndirect\n0.250000 0.750000 0.000000 Nd\n0.250000 0.250000 0.000000 Nd\n0.750000 0.750000 0.000000 Nd\n0.750000 0.250000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.338218 0.675014 0.337214 Co\n0.274561 0.000000 0.525328 Co\n0.500000 0.774561 0.525328 Co\n0.500000 0.225439 0.525328 Co\n0.836351 0.500000 0.971549 Co\n0.000000 0.663649 0.971549 Co\n0.000000 0.336351 0.971549 Co\n0.163649 0.500000 0.971549 Co\n0.663649 0.000000 0.028451 Co\n0.336351 0.000000 0.028451 Co\n0.500000 0.836351 0.028451 Co\n0.500000 0.163649 0.028451 Co\n0.886225 0.386225 0.252453 Co\n0.886225 0.613775 0.252453 Co\n0.113775 0.386225 0.252453 Co\n0.113775 0.613775 0.252453 Co\n0.613775 0.886225 0.747547 Co\n0.386225 0.113775 0.747547 Co\n0.386225 0.886225 0.747547 Co\n0.613775 0.113775 0.747547 Co\n0.890534 0.390534 0.698229 Co\n0.890534 0.609466 0.698229 Co\n0.109466 0.390534 0.698229 Co\n0.109466 0.609466 0.698229 Co\n0.609466 0.890534 0.301771 Co\n0.390534 0.109466 0.301771 Co\n0.390534 0.890534 0.301771 Co\n0.609466 0.109466 0.301771 Co\n0.338218 0.324986 0.337214 Co\n0.824986 0.161782 0.337214 Co\n0.175014 0.838218 0.337214 Co\n0.661782 0.675014 0.337214 Co\n0.161782 0.824986 0.662786 Co\n0.838218 0.175014 0.662786 Co\n0.324986 0.338218 0.662786 Co\n0.610241 0.500000 0.888909 Co\n0.161782 0.175014 0.662786 Co\n0.675014 0.338218 0.662786 Co\n0.324986 0.661782 0.662786 Co\n0.838218 0.824986 0.662786 Co\n0.725439 0.000000 0.525328 Co\n0.000000 0.889759 0.888909 Co\n0.175014 0.161782 0.337214 Co\n0.824986 0.838218 0.337214 Co\n0.000000 0.110241 0.888909 Co\n0.389759 0.500000 0.888909 Co\n0.500000 0.000000 0.531222 Co\n0.000000 0.500000 0.468778 Co\n0.110241 0.000000 0.111091 Co\n0.225439 0.500000 0.474672 Co\n0.000000 0.274561 0.474672 Co\n0.000000 0.725439 0.474672 Co\n0.774561 0.500000 0.474672 Co\n0.500000 0.610241 0.111091 Co\n0.500000 0.389759 0.111091 Co\n0.889759 0.000000 0.111091 Co\n0.675014 0.661782 0.662786 Co\n0.661782 0.324986 0.337214 Co\n0.500000 0.681487 0.824215 Si\n0.318513 0.500000 0.175785 Si\n0.000000 0.181487 0.175785 Si\n0.000000 0.818513 0.175785 Si\n0.681487 0.500000 0.175785 Si\n0.181487 0.000000 0.824215 Si\n0.818513 0.000000 0.824215 Si\n0.500000 0.318513 0.824215 Si\n0.686179 0.186179 0.517668 B\n0.313821 0.813821 0.517668 B\n0.313821 0.186179 0.517668 B\n0.686179 0.813821 0.517668 B\n0.186179 0.686179 0.482332 B\n0.186179 0.313821 0.482332 B\n0.500000 0.255870 0.261928 B\n0.500000 0.744130 0.261928 B\n0.244130 0.000000 0.261928 B\n0.755870 0.000000 0.261928 B\n0.255870 0.500000 0.738072 B\n0.000000 0.244130 0.738072 B\n0.000000 0.755870 0.738072 B\n0.744130 0.500000 0.738072 B\n0.500000 0.000000 0.148547 B\n0.000000 0.500000 0.851453 B\n0.500000 0.000000 0.893116 B\n0.000000 0.500000 0.106884 B\n0.813821 0.686179 0.482332 B\n0.813821 0.313821 0.482332 B\n",
"nsites": 92,
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"elements": [
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],
"chemical_system": "B-Co-Nd-Si",
"density": 7.998543781300522,
"density_atomic": 0.09379841957560316,
"volume": 980.8267603682427,
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"formula_full": "Nd6 Co58 Si8 B20",
"formula_reduced": "Nd3Co29(Si2B5)2",
"formula_anonymous": "A3B4C10D29",
"energy": -653.90423347,
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"updated_at": "2021-11-28T01:34:42.574000Z",
"spacegroup": 129
},
{
"id": "mp-1078329",
"created_at": "2022-09-04T14:39:08.053554Z",
"structure_string": "Zn2 Pb2 O6\n1.0\n5.127300 -2.758393 0.000000\n5.127300 2.758393 0.000000\n3.643335 0.000000 4.541371\nZn Pb O\n2 2 6\ndirect\n0.500040 0.500040 0.500040 Zn\n0.000040 0.000040 0.000040 Zn\n0.782235 0.782235 0.782235 Pb\n0.282235 0.282235 0.282235 Pb\n0.596627 0.873917 0.196442 O\n0.196442 0.596627 0.873917 O\n0.873917 0.196442 0.596627 O\n0.696442 0.373917 0.096627 O\n0.096627 0.696442 0.373917 O\n0.373917 0.096627 0.696442 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "O-Pb-Zn",
"density": 8.288778142141021,
"density_atomic": 0.07784633145736354,
"volume": 128.45820493772405,
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"formula_full": "Zn2 Pb2 O6",
"formula_reduced": "ZnPbO3",
"formula_anonymous": "ABC3",
"energy": -54.36847346,
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"spacegroup": 161
},
{
"id": "mp-29560",
"created_at": "2022-09-04T14:39:08.058588Z",
"structure_string": "La12 Si14 Br6\n1.0\n4.148780 0.000000 0.000000\n0.000000 11.887188 0.000000\n0.000000 0.000000 16.924627\nLa Si Br\n12 14 6\ndirect\n0.500000 0.342402 0.500000 La\n0.000000 0.657598 0.000000 La\n0.500000 0.357567 0.755833 La\n0.000000 0.642433 0.744167 La\n0.500000 0.357567 0.244167 La\n0.000000 0.642433 0.255833 La\n0.500000 0.064714 0.880196 La\n0.000000 0.935286 0.619804 La\n0.500000 0.064714 0.119804 La\n0.000000 0.935286 0.380196 La\n0.500000 0.357718 0.000000 La\n0.000000 0.642282 0.500000 La\n0.000000 0.152968 0.000000 Si\n0.500000 0.847032 0.500000 Si\n0.500000 0.566362 0.876644 Si\n0.000000 0.433638 0.623356 Si\n0.500000 0.566362 0.123356 Si\n0.000000 0.433638 0.376644 Si\n0.000000 0.254480 0.875530 Si\n0.500000 0.745520 0.624470 Si\n0.000000 0.254480 0.124470 Si\n0.500000 0.745520 0.375530 Si\n0.000000 0.458492 0.876315 Si\n0.500000 0.541508 0.623685 Si\n0.500000 0.541508 0.376315 Si\n0.000000 0.458492 0.123685 Si\n0.500000 0.108377 0.692134 Br\n0.000000 0.891623 0.807866 Br\n0.000000 0.137861 0.500000 Br\n0.500000 0.862139 0.000000 Br\n0.500000 0.108377 0.307866 Br\n0.000000 0.891623 0.192134 Br\n",
"nsites": 32,
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"elements": [
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],
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"density": 5.05215174762815,
"density_atomic": 0.038338166142884204,
"volume": 834.6773781703013,
"volume_molar": 15.707952064154082,
"formula_full": "La12 Si14 Br6",
"formula_reduced": "La6Si7Br3",
"formula_anonymous": "A3B6C7",
"energy": -181.99123372,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.333000Z",
"spacegroup": 59
},
{
"id": "mp-1183653",
"created_at": "2022-09-04T14:39:07.840376Z",
"structure_string": "Cd6 Os2\n1.0\n2.990935 -5.180451 0.000000\n2.990935 5.180451 0.000000\n0.000000 0.000000 4.859414\nCd Os\n6 2\ndirect\n0.827480 0.172520 0.750000 Cd\n0.345041 0.172520 0.750000 Cd\n0.827480 0.654959 0.750000 Cd\n0.172520 0.827480 0.250000 Cd\n0.654959 0.827480 0.250000 Cd\n0.172520 0.345041 0.250000 Cd\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
"nsites": 8,
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"elements": [
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],
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"density": 11.632756899183695,
"density_atomic": 0.05312531836201177,
"volume": 150.58733286990608,
"volume_molar": 11.335726440194364,
"formula_full": "Cd6 Os2",
"formula_reduced": "Cd3Os",
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"updated_at": "2021-11-28T01:34:26.776000Z",
"spacegroup": 194
},
{
"id": "mp-1080128",
"created_at": "2022-09-04T14:39:08.072084Z",
"structure_string": "Sr2 Mn2 Sb2 F2\n1.0\n4.451885 0.000000 0.000000\n0.000000 4.451885 0.000000\n0.000000 0.000000 9.603600\nSr Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.867053 Sr\n0.500000 0.000000 0.132947 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.312461 Sb\n0.500000 0.000000 0.687539 Sb\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.943436323488302,
"density_atomic": 0.04203083806474368,
"volume": 190.33643791915162,
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"formula_full": "Sr2 Mn2 Sb2 F2",
"formula_reduced": "SrMnSbF",
"formula_anonymous": "ABCD",
"energy": -48.52090411,
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"updated_at": "2021-11-28T01:34:40.036000Z",
"spacegroup": 129
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{
"id": "mp-1219035",
"created_at": "2022-09-04T14:39:08.097011Z",
"structure_string": "Sn4 Te3 Se1\n1.0\n-2.961487 -2.961487 0.000000\n0.000000 2.961487 -2.961487\n14.593047 -11.631561 -14.593047\nSn Te Se\n4 3 1\ndirect\n0.055059 0.944940 0.165179 Sn\n0.810644 0.189356 0.431932 Sn\n0.566397 0.433603 0.699191 Sn\n0.313130 0.686870 0.939390 Sn\n0.745872 0.254128 0.237615 Te\n0.501498 0.498502 0.504495 Te\n0.257271 0.742729 0.771813 Te\n0.000129 0.999871 0.000386 Se\n",
"nsites": 8,
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],
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"density": 4.34445736112557,
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"volume": 357.98737575240466,
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"formula_full": "Sn4 Te3 Se1",
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"energy": -32.29071776,
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"spacegroup": 160
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{
"id": "mp-1015065",
"created_at": "2022-09-04T14:39:08.138875Z",
"structure_string": "Cr12 N16\n1.0\n3.835934 -6.644032 0.000000\n3.835934 6.644032 0.000000\n0.000000 0.000000 6.655438\nCr N\n12 16\ndirect\n0.463940 0.099942 0.269947 Cr\n0.636002 0.536060 0.269947 Cr\n0.900058 0.363998 0.269947 Cr\n0.363998 0.900058 0.769947 Cr\n0.099942 0.463940 0.769947 Cr\n0.536060 0.636002 0.769947 Cr\n0.196457 0.241449 0.515060 Cr\n0.044992 0.803543 0.515060 Cr\n0.758551 0.955008 0.515060 Cr\n0.955008 0.758551 0.015060 Cr\n0.241449 0.196457 0.015060 Cr\n0.803543 0.044992 0.015060 Cr\n0.000000 0.000000 0.363147 N\n0.000000 0.000000 0.863147 N\n0.000000 0.000000 0.669071 N\n0.000000 0.000000 0.169071 N\n0.322709 0.954491 0.502262 N\n0.631782 0.677291 0.502262 N\n0.045509 0.368218 0.502262 N\n0.368218 0.045509 0.002262 N\n0.954491 0.322709 0.002262 N\n0.677291 0.631782 0.002262 N\n0.383340 0.303417 0.285325 N\n0.920077 0.616660 0.285325 N\n0.696583 0.079923 0.285325 N\n0.079923 0.696583 0.785325 N\n0.303417 0.383340 0.785325 N\n0.616660 0.920077 0.785325 N\n",
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"volume": 339.24189414855266,
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"formula_full": "Cr12 N16",
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"formula_anonymous": "A3B4",
"energy": -258.36507814,
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"spacegroup": 159
},
{
"id": "mp-1110906",
"created_at": "2022-09-04T14:39:07.455916Z",
"structure_string": "K2 Cu1 Sb1 Br6\n1.0\n0.000000 5.466871 5.466871\n5.466871 0.000000 5.466871\n5.466871 5.466871 0.000000\nK Cu Sb Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Sb\n0.241608 0.758392 0.758392 Br\n0.758392 0.758392 0.241608 Br\n0.758392 0.241608 0.241608 Br\n0.758392 0.241608 0.758392 Br\n0.241608 0.758392 0.241608 Br\n0.241608 0.241608 0.758392 Br\n",
"nsites": 10,
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"volume": 326.7732322909678,
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"formula_full": "K2 Cu1 Sb1 Br6",
"formula_reduced": "K2CuSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.23433126,
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"updated_at": "2021-11-28T01:34:40.335000Z",
"spacegroup": 225
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{
"id": "mp-1518627",
"created_at": "2022-09-04T14:39:07.464579Z",
"structure_string": "Sm1 Eu1 Mn4 O12\n1.0\n5.565941 0.000000 0.000000\n0.000000 5.565941 0.000000\n0.000000 -0.000000 7.859691\nSm Eu Mn O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.500000 Sm\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 0.750166 Mn\n0.000000 0.500000 0.249834 Mn\n0.500000 -0.000000 0.750166 Mn\n0.500000 -0.000000 0.249834 Mn\n0.248643 0.248643 0.748919 O\n0.248643 0.248643 0.251081 O\n0.751357 0.751357 0.748919 O\n0.751357 0.751357 0.251081 O\n0.751357 0.248643 0.748919 O\n0.751357 0.248643 0.251081 O\n0.248643 0.751357 0.748919 O\n0.248643 0.751357 0.251081 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Eu-Mn-O-Sm",
"density": 4.869749207049246,
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"volume": 243.49086310662304,
"volume_molar": 8.14631250778875,
"formula_full": "Sm1 Eu1 Mn4 O12",
"formula_reduced": "SmEuMn4O12",
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"energy": -139.69502276,
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},
{
"id": "mp-1217982",
"created_at": "2022-09-04T14:39:08.359918Z",
"structure_string": "Sr1 Nd1 Mn1 O4\n1.0\n-1.928475 1.928475 6.400513\n1.928475 -1.928475 6.400513\n1.928475 1.928475 -6.400513\nSr Nd Mn O\n1 1 1 4\ndirect\n0.645301 0.645301 0.000000 Sr\n0.358566 0.358566 0.000000 Nd\n0.002721 0.002721 0.000000 Mn\n0.832681 0.832681 0.000000 O\n0.177260 0.177260 0.000000 O\n0.991735 0.491735 0.500000 O\n0.491735 0.991735 0.500000 O\n",
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"elements": [
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"formula_full": "Sr1 Nd1 Mn1 O4",
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},
{
"id": "mp-25457",
"created_at": "2022-09-04T14:39:07.472204Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.092034 -0.000030 0.143230\n0.314691 6.401654 8.547636\n0.314769 -6.401523 8.547535\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.785143 0.400238 0.387664 Li\n0.785145 0.900238 0.887664 Li\n0.214858 0.599763 0.612335 Li\n0.214856 0.099763 0.112335 Li\n0.214851 0.362335 0.849765 Li\n0.214849 0.862336 0.349765 Li\n0.785151 0.637666 0.150234 Li\n0.785153 0.137664 0.650234 Li\n0.786071 0.051643 0.301524 Fe\n0.213931 0.948357 0.698476 Fe\n0.786257 0.551741 0.801414 Fe\n0.213707 0.448264 0.198604 Fe\n0.727364 0.337154 0.087115 P\n0.727389 0.837145 0.587125 P\n0.272634 0.662845 0.912884 P\n0.272612 0.162854 0.412874 P\n0.742878 0.404896 0.654899 C\n0.742899 0.904894 0.154895 C\n0.257125 0.595104 0.345101 C\n0.257103 0.095105 0.845105 C\n0.973860 0.434917 0.684920 O\n0.973859 0.934912 0.184915 O\n0.026141 0.565082 0.315079 O\n0.026142 0.065087 0.815084 O\n0.457883 0.541976 0.291978 O\n0.457903 0.041979 0.791982 O\n0.542119 0.458022 0.708023 O\n0.542099 0.958020 0.208018 O\n0.169072 0.579019 0.829011 O\n0.169076 0.079023 0.329011 O\n0.830930 0.420980 0.170989 O\n0.830926 0.920977 0.670989 O\n0.420620 0.347324 0.097341 O\n0.420627 0.847307 0.597330 O\n0.579380 0.652676 0.902659 O\n0.579374 0.152693 0.402669 O\n0.713886 0.832033 0.082034 O\n0.713894 0.332034 0.582033 O\n0.286115 0.167965 0.917966 O\n0.286106 0.667965 0.417967 O\n0.171984 0.805986 0.863024 O\n0.171990 0.305987 0.363023 O\n0.171887 0.613040 0.055982 O\n0.171891 0.113050 0.555976 O\n0.828114 0.386960 0.944018 O\n0.828109 0.886950 0.444023 O\n0.828017 0.194013 0.136975 O\n0.828011 0.694012 0.636976 O\n",
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.6811661902134105,
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"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
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"spacegroup": 11
},
{
"id": "mp-1226032",
"created_at": "2022-09-04T14:39:08.254527Z",
"structure_string": "Co3 Sn2\n1.0\n-2.111244 -3.657364 0.000000\n-2.111244 3.657364 0.000000\n0.000000 0.000000 -5.066854\nCo Sn\n3 2\ndirect\n0.000011 0.999989 0.503643 Co\n0.000011 0.999989 0.996357 Co\n0.666642 0.333358 0.250000 Co\n0.666695 0.333305 0.750000 Sn\n0.333342 0.666658 0.250000 Sn\n",
"nsites": 5,
"nelements": 2,
"elements": [
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],
"chemical_system": "Co-Sn",
"density": 8.790320834885417,
"density_atomic": 0.06389913867971071,
"volume": 78.2483160698315,
"volume_molar": 9.424447472109906,
"formula_full": "Co3 Sn2",
"formula_reduced": "Co3Sn2",
"formula_anonymous": "A2B3",
"energy": -29.124473100000003,
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"updated_at": "2021-11-28T01:34:32.457000Z",
"spacegroup": 187
}
]
}