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{
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{
"id": "mp-28420",
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"structure_string": "Sr2 H8 O6\n1.0\n3.687723 0.000000 0.000000\n0.000000 6.230506 0.000000\n0.000000 0.000000 6.769005\nSr H O\n2 8 6\ndirect\n0.000000 0.626307 0.748908 Sr\n0.000000 0.373693 0.248908 Sr\n0.500000 0.296170 0.594080 H\n0.500000 0.703830 0.094080 H\n0.500000 0.966679 0.606314 H\n0.500000 0.033321 0.106314 H\n0.209649 0.119913 0.830915 H\n0.790351 0.880087 0.330915 H\n0.209649 0.880087 0.330915 H\n0.790351 0.119913 0.830915 H\n0.000000 0.213235 0.876314 O\n0.500000 0.561916 0.033153 O\n0.500000 0.939200 0.748201 O\n0.500000 0.060800 0.248201 O\n0.000000 0.786765 0.376314 O\n0.500000 0.438084 0.533153 O\n",
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"formula_full": "Sr2 H8 O6",
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"spacegroup": 26
},
{
"id": "mp-570844",
"created_at": "2022-09-04T14:41:30.646623Z",
"structure_string": "Ga12 Os4\n1.0\n6.553762 0.000000 0.000000\n0.000000 6.553762 0.000000\n0.000000 0.000000 6.836670\nGa Os\n12 4\ndirect\n0.654615 0.345385 0.735111 Ga\n0.654615 0.345385 0.264889 Ga\n0.845385 0.845385 0.764889 Ga\n0.154615 0.154615 0.764889 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.845385 0.845385 0.235111 Ga\n0.345385 0.654615 0.735111 Ga\n0.154615 0.154615 0.235111 Ga\n0.500000 0.000000 0.000000 Ga\n0.345385 0.654615 0.264889 Ga\n0.000000 0.500000 0.500000 Ga\n0.839690 0.160310 0.000000 Os\n0.660310 0.660310 0.500000 Os\n0.160310 0.839690 0.000000 Os\n0.339690 0.339690 0.500000 Os\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ga-Os",
"density": 9.034208569134739,
"density_atomic": 0.05448714260909906,
"volume": 293.64725757023064,
"volume_molar": 11.052406992974403,
"formula_full": "Ga12 Os4",
"formula_reduced": "Ga3Os",
"formula_anonymous": "AB3",
"energy": -85.53854368,
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"updated_at": "2021-11-28T01:35:24.902000Z",
"spacegroup": 136
},
{
"id": "mp-1226967",
"created_at": "2022-09-04T14:41:30.995109Z",
"structure_string": "Cd2 Sn1 Ge1 As4\n1.0\n-3.074554 3.074554 5.910977\n3.074554 -3.074554 5.910977\n3.074554 3.074554 -5.910977\nCd Sn Ge As\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Sn\n0.750000 0.250000 0.500000 Ge\n0.106543 0.135621 0.503215 As\n0.632406 0.603329 0.496785 As\n0.396671 0.893457 0.029077 As\n0.864379 0.367594 0.970923 As\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
"chemical_system": "As-Cd-Ge-Sn",
"density": 5.318543451345686,
"density_atomic": 0.035793690275337665,
"volume": 223.5030794103984,
"volume_molar": 16.824587556285962,
"formula_full": "Cd2 Sn1 Ge1 As4",
"formula_reduced": "Cd2SnGeAs4",
"formula_anonymous": "ABC2D4",
"energy": -29.98334522,
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"energy_uncorrected": -29.98334522,
"band_gap": 0.0,
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"total_magnetization": 2.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.040000Z",
"spacegroup": 82
},
{
"id": "mp-1199685",
"created_at": "2022-09-04T14:41:30.995572Z",
"structure_string": "Cu8 Re12 S24\n1.0\n4.787949 8.016834 0.000000\n-4.787949 8.016834 0.000000\n0.000000 0.524771 11.761503\nCu Re S\n8 12 24\ndirect\n0.604174 0.395826 0.250000 Cu\n0.395826 0.604174 0.750000 Cu\n0.906564 0.093436 0.250000 Cu\n0.093436 0.906564 0.750000 Cu\n0.869451 0.315945 0.099300 Cu\n0.684055 0.130549 0.400700 Cu\n0.130549 0.684055 0.900700 Cu\n0.315945 0.869451 0.599300 Cu\n0.981048 0.701918 0.466380 Re\n0.298082 0.018952 0.033620 Re\n0.018952 0.298082 0.533620 Re\n0.701918 0.981048 0.966380 Re\n0.882518 0.518217 0.371791 Re\n0.481783 0.117482 0.128209 Re\n0.117482 0.481783 0.628209 Re\n0.518217 0.882518 0.871791 Re\n0.193793 0.404135 0.413574 Re\n0.595865 0.806208 0.086426 Re\n0.806208 0.595865 0.586426 Re\n0.404135 0.193792 0.913574 Re\n0.973474 0.944654 0.926176 S\n0.055346 0.026526 0.573824 S\n0.026526 0.055346 0.073824 S\n0.944654 0.973474 0.426176 S\n0.919253 0.757092 0.665564 S\n0.242908 0.080747 0.834436 S\n0.080747 0.242908 0.334436 S\n0.757092 0.919253 0.165564 S\n0.208757 0.303776 0.068998 S\n0.696224 0.791243 0.431002 S\n0.791243 0.696224 0.931002 S\n0.303776 0.208757 0.568998 S\n0.944869 0.387346 0.727227 S\n0.612654 0.055131 0.772773 S\n0.055131 0.612654 0.272773 S\n0.387346 0.944869 0.227227 S\n0.732888 0.414433 0.493167 S\n0.585567 0.267112 0.006833 S\n0.267112 0.585567 0.506833 S\n0.414433 0.732888 0.993167 S\n0.727753 0.538129 0.197235 S\n0.461871 0.272247 0.302765 S\n0.272247 0.461871 0.802765 S\n0.538129 0.727753 0.697235 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Re",
"S"
],
"chemical_system": "Cu-Re-S",
"density": 6.459654999202946,
"density_atomic": 0.048731238644725366,
"volume": 902.9115865652745,
"volume_molar": 12.3578651548432,
"formula_full": "Cu8 Re12 S24",
"formula_reduced": "Cu2(ReS2)3",
"formula_anonymous": "A2B3C6",
"energy": -309.93619248,
"energy_per_atom": -7.044004374545454,
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"energy_uncorrected": -297.86419248,
"band_gap": 0.7103999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.358000Z",
"spacegroup": 15
},
{
"id": "mp-556331",
"created_at": "2022-09-04T14:41:30.754325Z",
"structure_string": "Sr8 Pt8 Pb2 O22\n1.0\n5.765054 0.000000 0.000000\n0.001294 10.123203 0.000000\n0.031146 0.080554 10.220558\nSr Pt Pb O\n8 8 2 22\ndirect\n0.250209 0.124430 0.952988 Sr\n0.248824 0.033892 0.605068 Sr\n0.750907 0.615573 0.484343 Sr\n0.251093 0.467103 0.872737 Sr\n0.748907 0.532897 0.127263 Sr\n0.249093 0.384427 0.515657 Sr\n0.749791 0.875570 0.047012 Sr\n0.751176 0.966108 0.394932 Sr\n0.249154 0.371194 0.184060 Pt\n0.749775 0.202964 0.107298 Pt\n0.750846 0.628806 0.815940 Pt\n0.749162 0.292857 0.354068 Pt\n0.750529 0.876868 0.723527 Pt\n0.250838 0.707143 0.645932 Pt\n0.250225 0.797036 0.892702 Pt\n0.249471 0.123132 0.276473 Pt\n0.715739 0.255313 0.729010 Pb\n0.284261 0.744687 0.270990 Pb\n0.676417 0.747393 0.263567 O\n0.249896 0.632050 0.463568 O\n0.003163 0.332272 0.044324 O\n0.995822 0.432300 0.309486 O\n0.755071 0.055500 0.634089 O\n0.009053 0.938876 0.849314 O\n0.244929 0.944500 0.365911 O\n0.501472 0.666701 0.954625 O\n0.012408 0.171310 0.415680 O\n0.498528 0.333299 0.045375 O\n0.511307 0.830937 0.585319 O\n0.750104 0.367950 0.536432 O\n0.004178 0.567700 0.690514 O\n0.494382 0.938022 0.851578 O\n0.990947 0.061124 0.150686 O\n0.488693 0.169063 0.414681 O\n0.323583 0.252607 0.736433 O\n0.987592 0.828690 0.584320 O\n0.499832 0.569260 0.689814 O\n0.505618 0.061978 0.148422 O\n0.996837 0.667728 0.955676 O\n0.500168 0.430740 0.310186 O\n",
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"elements": [
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"Pb",
"O"
],
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"density": 8.429692490962175,
"density_atomic": 0.06706007870444196,
"volume": 596.4800634412387,
"volume_molar": 8.980217256442174,
"formula_full": "Sr8 Pt8 Pb2 O22",
"formula_reduced": "Sr4Pt4PbO11",
"formula_anonymous": "AB4C4D11",
"energy": -256.92008288,
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"updated_at": "2021-11-28T01:35:19.627000Z",
"spacegroup": 2
},
{
"id": "mp-1199791",
"created_at": "2022-09-04T14:41:30.756789Z",
"structure_string": "Be8 H192 C64 S32 Cl16 O32\n1.0\n9.883168 0.000000 0.000000\n-0.000000 19.588230 0.000000\n0.000000 0.000000 21.946761\nBe H C S Cl O\n8 192 64 32 16 32\ndirect\n0.263580 0.133041 0.130341 Be\n0.763580 0.366959 0.869659 Be\n0.736420 0.633041 0.369659 Be\n0.236420 0.866959 0.630341 Be\n0.736420 0.866959 0.869659 Be\n0.236420 0.633041 0.130341 Be\n0.263580 0.366959 0.630341 Be\n0.763580 0.133041 0.369659 Be\n0.574086 0.051462 0.059742 H\n0.074086 0.448538 0.940258 H\n0.425914 0.551462 0.440258 H\n0.925914 0.948538 0.559742 H\n0.425914 0.948538 0.940258 H\n0.925914 0.551462 0.059742 H\n0.574086 0.448538 0.559742 H\n0.074086 0.051462 0.440258 H\n0.627907 0.972508 0.094309 H\n0.127907 0.527492 0.905691 H\n0.372093 0.472508 0.405691 H\n0.872093 0.027492 0.594309 H\n0.372093 0.027492 0.905691 H\n0.872093 0.472508 0.094309 H\n0.627907 0.527492 0.594309 H\n0.127907 0.972508 0.405691 H\n0.467348 0.975278 0.054053 H\n0.967348 0.524722 0.945947 H\n0.532652 0.475278 0.445947 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