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"results": [
{
"id": "mp-1147525",
"created_at": "2022-09-04T14:48:04.821075Z",
"structure_string": "Ba4 Cu3 Se1 O12\n1.0\n-4.041344 4.041344 4.041344\n4.041344 -4.041344 4.041344\n4.041344 4.041344 -4.041344\nBa Cu Se O\n4 3 1 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.770200 0.000000 0.770200 O\n0.000000 0.770200 0.770200 O\n0.000000 0.229800 0.229800 O\n0.229800 0.229800 0.000000 O\n0.229800 0.000000 0.229800 O\n0.770200 0.770200 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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{
"id": "mp-653981",
"created_at": "2022-09-04T14:48:10.933224Z",
"structure_string": "Zr6 Ni1 Cl15\n1.0\n-5.170378 5.170378 5.170378\n5.170378 -5.170378 5.170378\n5.170378 5.170378 -5.170378\nZr Ni Cl\n6 1 15\ndirect\n0.757479 0.000000 0.757479 Zr\n0.000000 0.757479 0.757479 Zr\n0.242521 0.000000 0.242521 Zr\n0.000000 0.242521 0.242521 Zr\n0.242521 0.242521 0.000000 Zr\n0.757479 0.757479 0.000000 Zr\n0.000000 0.000000 0.000000 Ni\n0.503949 0.751974 0.751974 Cl\n0.248026 0.496051 0.248026 Cl\n0.000000 0.751974 0.248026 Cl\n0.248026 0.000000 0.751974 Cl\n0.751974 0.000000 0.248026 Cl\n0.751974 0.503949 0.751974 Cl\n0.248026 0.751974 0.000000 Cl\n0.751974 0.248026 0.000000 Cl\n0.000000 0.248026 0.751974 Cl\n0.500000 0.500000 0.000000 Cl\n0.751974 0.751974 0.503949 Cl\n0.500000 0.000000 0.500000 Cl\n0.248026 0.248026 0.496051 Cl\n0.496051 0.248026 0.248026 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 22,
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"elements": [
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"volume": 552.8749031551396,
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"formula_full": "Zr6 Ni1 Cl15",
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"formula_anonymous": "AB6C15",
"energy": -130.08715301,
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"updated_at": "2021-11-28T01:38:23.432000Z",
"spacegroup": 229
},
{
"id": "mp-555791",
"created_at": "2022-09-04T14:48:15.036095Z",
"structure_string": "Si48 O96\n1.0\n-10.266919 10.266919 10.266919\n10.266919 -10.266919 10.266919\n10.266919 10.266919 -10.266919\nSi O\n48 96\ndirect\n0.652487 0.896189 0.401597 Si\n0.749110 0.347513 0.243702 Si\n0.243702 0.347513 0.749110 Si\n0.103811 0.347513 0.598403 Si\n0.756298 0.505409 0.103811 Si\n0.494591 0.243702 0.896189 Si\n0.505409 0.103811 0.756298 Si\n0.505409 0.401597 0.749110 Si\n0.401597 0.505409 0.749110 Si\n0.505409 0.756298 0.103811 Si\n0.749110 0.505409 0.401597 Si\n0.505409 0.749110 0.401597 Si\n0.598403 0.494591 0.250890 Si\n0.250890 0.494591 0.598403 Si\n0.347513 0.598403 0.103811 Si\n0.347513 0.749110 0.243702 Si\n0.103811 0.505409 0.756298 Si\n0.598403 0.103811 0.347513 Si\n0.896189 0.401597 0.652487 Si\n0.347513 0.103811 0.598403 Si\n0.896189 0.243702 0.494591 Si\n0.749110 0.243702 0.347513 Si\n0.896189 0.652487 0.401597 Si\n0.652487 0.250890 0.756298 Si\n0.243702 0.749110 0.347513 Si\n0.401597 0.749110 0.505409 Si\n0.401597 0.652487 0.896189 Si\n0.250890 0.652487 0.756298 Si\n0.347513 0.243702 0.749110 Si\n0.401597 0.896189 0.652487 Si\n0.243702 0.896189 0.494591 Si\n0.494591 0.896189 0.243702 Si\n0.896189 0.494591 0.243702 Si\n0.494591 0.598403 0.250890 Si\n0.756298 0.652487 0.250890 Si\n0.250890 0.598403 0.494591 Si\n0.749110 0.401597 0.505409 Si\n0.598403 0.250890 0.494591 Si\n0.250890 0.756298 0.652487 Si\n0.243702 0.494591 0.896189 Si\n0.494591 0.250890 0.598403 Si\n0.652487 0.401597 0.896189 Si\n0.756298 0.250890 0.652487 Si\n0.756298 0.103811 0.505409 Si\n0.598403 0.347513 0.103811 Si\n0.103811 0.598403 0.347513 Si\n0.652487 0.756298 0.250890 Si\n0.103811 0.756298 0.505409 Si\n0.514323 0.245677 0.514323 O\n0.835287 0.393214 0.228501 O\n0.755886 0.327795 0.428091 O\n0.349160 0.849160 0.698321 O\n0.428091 0.100296 0.672205 O\n0.571909 0.244114 0.672205 O\n0.327795 0.571909 0.899704 O\n0.164713 0.557927 0.393214 O\n0.500000 0.650840 0.349160 O\n0.244114 0.672205 0.571909 O\n0.349160 0.698321 0.849160 O\n0.500000 0.150840 0.849160 O\n0.268646 0.754323 0.268646 O\n0.835287 0.228501 0.393214 O\n0.000000 0.514323 0.268646 O\n0.731354 0.731354 0.245677 O\n0.571909 0.899704 0.327795 O\n0.442073 0.835287 0.606786 O\n0.500000 0.849160 0.150840 O\n0.327795 0.755886 0.428091 O\n0.731354 0.485677 0.000000 O\n0.349160 0.650840 0.500000 O\n0.393214 0.557927 0.164713 O\n0.228501 0.835287 0.393214 O\n0.899704 0.571909 0.327795 O\n0.268646 0.000000 0.514323 O\n0.835287 0.442073 0.606786 O\n0.428091 0.755886 0.327795 O\n0.849160 0.349160 0.698321 O\n0.849160 0.150840 0.500000 O\n0.244114 0.571909 0.672205 O\n0.485677 0.485677 0.754323 O\n0.849160 0.698321 0.349160 O\n0.100296 0.428091 0.672205 O\n0.349160 0.500000 0.650840 O\n0.268646 0.268646 0.754323 O\n0.650840 0.150840 0.301679 O\n0.835287 0.606786 0.442073 O\n0.428091 0.327795 0.755886 O\n0.754323 0.485677 0.485677 O\n0.000000 0.268646 0.514323 O\n0.606786 0.442073 0.835287 O\n0.606786 0.771499 0.164713 O\n0.672205 0.428091 0.100296 O\n0.771499 0.164713 0.606786 O\n0.500000 0.349160 0.650840 O\n0.268646 0.514323 0.000000 O\n0.100296 0.672205 0.428091 O\n0.514323 0.268646 0.000000 O\n0.485677 0.754323 0.485677 O\n0.698321 0.349160 0.849160 O\n0.606786 0.164713 0.771499 O\n0.771499 0.606786 0.164713 O\n0.150840 0.500000 0.849160 O\n0.557927 0.164713 0.393214 O\n0.485677 0.731354 0.000000 O\n0.393214 0.835287 0.228501 O\n0.650840 0.500000 0.349160 O\n0.571909 0.672205 0.244114 O\n0.150840 0.301679 0.650840 O\n0.442073 0.606786 0.835287 O\n0.301679 0.150840 0.650840 O\n0.514323 0.514323 0.245677 O\n0.301679 0.650840 0.150840 O\n0.571909 0.327795 0.899704 O\n0.327795 0.899704 0.571909 O\n0.164713 0.771499 0.606786 O\n0.164713 0.393214 0.557927 O\n0.731354 0.245677 0.731354 O\n0.849160 0.500000 0.150840 O\n0.606786 0.835287 0.442073 O\n0.393214 0.164713 0.557927 O\n0.731354 0.000000 0.485677 O\n0.557927 0.393214 0.164713 O\n0.672205 0.244114 0.571909 O\n0.755886 0.428091 0.327795 O\n0.428091 0.672205 0.100296 O\n0.698321 0.849160 0.349160 O\n0.327795 0.428091 0.755886 O\n0.650840 0.349160 0.500000 O\n0.000000 0.731354 0.485677 O\n0.245677 0.731354 0.731354 O\n0.164713 0.606786 0.771499 O\n0.754323 0.268646 0.268646 O\n0.000000 0.485677 0.731354 O\n0.393214 0.228501 0.835287 O\n0.899704 0.327795 0.571909 O\n0.672205 0.100296 0.428091 O\n0.650840 0.301679 0.150840 O\n0.228501 0.393214 0.835287 O\n0.150840 0.849160 0.500000 O\n0.245677 0.514323 0.514323 O\n0.485677 0.000000 0.731354 O\n0.150840 0.650840 0.301679 O\n0.514323 0.000000 0.268646 O\n0.672205 0.571909 0.244114 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.1062949814317262,
"density_atomic": 0.033264583772628344,
"volume": 4328.928357687431,
"volume_molar": 18.10376104857593,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1200.04148665,
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"updated_at": "2021-11-28T01:38:46.694000Z",
"spacegroup": 229
},
{
"id": "mp-1213996",
"created_at": "2022-09-04T14:48:16.157958Z",
"structure_string": "Ca5 B3 N6\n1.0\n-3.697740 3.697740 3.697740\n3.697740 -3.697740 3.697740\n3.697740 3.697740 -3.697740\nCa B N\n5 3 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.317614 0.317614 N\n0.000000 0.682386 0.682386 N\n0.317614 0.000000 0.317614 N\n0.682386 0.000000 0.682386 N\n0.317614 0.317614 0.000000 N\n0.682386 0.682386 0.000000 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "B-Ca-N",
"density": 2.6016675264828346,
"density_atomic": 0.06922435702492769,
"volume": 202.24095393126728,
"volume_molar": 8.699453514362622,
"formula_full": "Ca5 B3 N6",
"formula_reduced": "Ca5(BN2)3",
"formula_anonymous": "A3B5C6",
"energy": -97.66122334,
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},
{
"id": "mp-27901",
"created_at": "2022-09-04T14:48:16.654614Z",
"structure_string": "K4 Mn1 Cl6\n1.0\n-4.494738 4.494738 4.494738\n4.494738 -4.494738 4.494738\n4.494738 4.494738 -4.494738\nK Mn Cl\n4 1 6\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.713990 0.713990 0.000000 Cl\n0.713990 0.000000 0.713990 Cl\n0.000000 0.713990 0.713990 Cl\n0.000000 0.286010 0.286010 Cl\n0.286010 0.286010 0.000000 Cl\n0.286010 0.000000 0.286010 Cl\n",
"nsites": 11,
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"elements": [
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],
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"density": 1.9386180659158285,
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"volume": 363.2228286039854,
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"formula_full": "K4 Mn1 Cl6",
"formula_reduced": "K4MnCl6",
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"energy": -47.03942106,
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"updated_at": "2021-11-28T01:39:00.707000Z",
"spacegroup": 229
},
{
"id": "mp-1190620",
"created_at": "2022-09-04T14:48:17.085939Z",
"structure_string": "Nd6 Ga4 Ni12\n1.0\n-4.530416 4.530416 4.530416\n4.530416 -4.530416 4.530416\n4.530416 4.530416 -4.530416\nNd Ga Ni\n6 4 12\ndirect\n0.711195 0.711195 0.000000 Nd\n0.288805 0.000000 0.288805 Nd\n0.000000 0.288805 0.288805 Nd\n0.288805 0.288805 0.000000 Nd\n0.711195 0.000000 0.711195 Nd\n0.000000 0.711195 0.711195 Nd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.337376 0.337376 0.674751 Ni\n0.662624 0.000000 0.337376 Ni\n0.000000 0.662624 0.337376 Ni\n0.662624 0.337376 0.000000 Ni\n0.337376 0.674751 0.337376 Ni\n0.000000 0.337376 0.662624 Ni\n0.337376 0.662624 0.000000 Ni\n0.337376 0.000000 0.662624 Ni\n0.674751 0.337376 0.337376 Ni\n0.662624 0.662624 0.325249 Ni\n0.662624 0.325249 0.662624 Ni\n0.325249 0.662624 0.662624 Ni\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.253402608352259,
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"volume": 371.94115774041205,
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"formula_full": "Nd6 Ga4 Ni12",
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"energy": -120.08535935000002,
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"updated_at": "2021-11-28T01:38:56.867000Z",
"spacegroup": 229
},
{
"id": "mp-673171",
"created_at": "2022-09-04T14:48:17.792638Z",
"structure_string": "Br1\n1.0\n-1.880400 1.880400 1.880400\n1.880400 -1.880400 1.880400\n1.880400 1.880400 -1.880400\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n",
"nsites": 1,
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"elements": [
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"volume": 26.595656729856003,
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"formula_full": "Br1",
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"energy": -1.00736911,
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},
{
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