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{
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{
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"nsites": 39,
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"elements": [
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],
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"formula_full": "Yb3 Ga24 Cu12",
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"spacegroup": 139
},
{
"id": "mp-1018137",
"created_at": "2022-09-04T14:41:56.345355Z",
"structure_string": "K1 Eu1 S2\n1.0\n7.456883 -2.098739 0.000000\n7.456883 2.098739 0.000000\n6.866193 0.000000 3.586809\nK Eu S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Eu\n0.765840 0.765840 0.765840 S\n0.234160 0.234160 0.234160 S\n",
"nsites": 4,
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"volume": 112.2674887778853,
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"formula_full": "K1 Eu1 S2",
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"updated_at": "2021-11-28T01:35:32.391000Z",
"spacegroup": 166
},
{
"id": "mp-18840",
"created_at": "2022-09-04T14:41:59.053922Z",
"structure_string": "Ba3 Mn3 O9\n1.0\n7.348827 -2.883041 0.000000\n7.348827 2.883041 0.000000\n6.217772 0.000000 4.863794\nBa Mn O\n3 3 9\ndirect\n0.779254 0.779254 0.779254 Ba\n0.220746 0.220746 0.220746 Ba\n0.000000 0.000000 0.000000 Ba\n0.618797 0.618797 0.618797 Mn\n0.381203 0.381203 0.381203 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.294532 0.294532 0.735789 O\n0.735789 0.294532 0.294532 O\n0.294532 0.735789 0.294532 O\n0.264211 0.705468 0.705468 O\n0.705468 0.705468 0.264211 O\n0.705468 0.264211 0.705468 O\n",
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"formula_full": "Ba3 Mn3 O9",
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{
"id": "mp-23910",
"created_at": "2022-09-04T14:41:56.349730Z",
"structure_string": "Cr4 H4 O8\n1.0\n-1.608091 2.601446 0.003695\n-1.297531 -2.601232 0.949976\n5.401709 5.168112 16.463412\nCr H O\n4 4 8\ndirect\n0.499408 0.500599 0.501601 Cr\n0.748960 0.250441 0.751855 Cr\n0.999336 0.000811 0.001607 Cr\n0.250016 0.750378 0.251469 Cr\n0.872366 0.127911 0.384083 H\n0.121693 0.878034 0.634341 H\n0.371688 0.628073 0.884285 H\n0.622341 0.377991 0.134057 H\n0.898220 0.102624 0.305295 O\n0.147778 0.852078 0.555393 O\n0.397115 0.602028 0.805648 O\n0.647446 0.352698 0.055398 O\n0.852775 0.147053 0.443702 O\n0.101999 0.897659 0.693923 O\n0.352221 0.647839 0.943896 O\n0.603238 0.397182 0.193652 O\n",
"nsites": 16,
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"density": 3.874840379353752,
"density_atomic": 0.10980731559116902,
"volume": 145.70978184705538,
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"formula_full": "Cr4 H4 O8",
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"spacegroup": 160
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{
"id": "mp-2537",
"created_at": "2022-09-04T14:41:56.351425Z",
"structure_string": "Nd2 S4\n1.0\n0.000000 3.959002 3.959002\n3.959002 0.000000 3.959002\n3.959002 3.959002 0.000000\nNd S\n2 4\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.625000 S\n",
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{
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"structure_string": "Cs1 S1\n1.0\n4.230483 0.000000 0.000000\n0.000000 4.230483 0.000000\n0.000000 0.000000 4.230483\nCs S\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 S\n",
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"volume": 75.71289677265011,
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},
{
"id": "mp-1064814",
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"structure_string": "K2 C2\n1.0\n2.182303 3.781742 0.000000\n-2.182303 3.781742 0.000000\n0.000000 2.527413 7.130779\nK C\n2 2\ndirect\n0.755722 0.755722 0.750254 K\n0.244278 0.244278 0.249746 K\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-1196482",
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"structure_string": "Hg24 N8 O40\n1.0\n6.617151 0.000000 0.000000\n0.000000 11.487328 0.000000\n0.000000 0.000000 16.635892\nHg N O\n24 8 40\ndirect\n0.807001 0.411488 0.081538 Hg\n0.307001 0.088512 0.918462 Hg\n0.192999 0.911488 0.418462 Hg\n0.692999 0.588512 0.581538 Hg\n0.192999 0.588512 0.918462 Hg\n0.692999 0.911488 0.081538 Hg\n0.807001 0.088512 0.581538 Hg\n0.307001 0.411488 0.418462 Hg\n0.805107 0.124212 0.036018 Hg\n0.305107 0.375788 0.963982 Hg\n0.194893 0.624212 0.463982 Hg\n0.694893 0.875788 0.536018 Hg\n0.194893 0.875788 0.963982 Hg\n0.694893 0.624212 0.036018 Hg\n0.805107 0.375788 0.536018 Hg\n0.305107 0.124212 0.463982 Hg\n0.532193 0.255509 0.249429 Hg\n0.032193 0.244491 0.750571 Hg\n0.467807 0.755509 0.250571 Hg\n0.967807 0.744491 0.749429 Hg\n0.467807 0.744491 0.750571 Hg\n0.967807 0.755509 0.249429 Hg\n0.532193 0.244491 0.749429 Hg\n0.032193 0.255509 0.250571 Hg\n0.706560 0.009483 0.329737 N\n0.206560 0.490517 0.670263 N\n0.293440 0.509483 0.170263 N\n0.793440 0.990517 0.829737 N\n0.293440 0.990517 0.670263 N\n0.793440 0.509483 0.329737 N\n0.706560 0.490517 0.829737 N\n0.206560 0.009483 0.170263 N\n0.585514 0.004023 0.270818 O\n0.085514 0.495977 0.729182 O\n0.414486 0.504023 0.229182 O\n0.914486 0.995977 0.770818 O\n0.414486 0.995977 0.729182 O\n0.914486 0.504023 0.270818 O\n0.585514 0.495977 0.770818 O\n0.085514 0.004023 0.229182 O\n0.727418 0.415411 0.361243 O\n0.227418 0.084589 0.638757 O\n0.272582 0.915411 0.138757 O\n0.772582 0.584589 0.861243 O\n0.272582 0.584589 0.638757 O\n0.772582 0.915411 0.361243 O\n0.727418 0.084589 0.861243 O\n0.227418 0.415411 0.138757 O\n0.757882 0.107125 0.358442 O\n0.257882 0.392875 0.641558 O\n0.242118 0.607125 0.141558 O\n0.742118 0.892875 0.858442 O\n0.242118 0.892875 0.641558 O\n0.742118 0.607125 0.358442 O\n0.757882 0.392875 0.858442 O\n0.257882 0.107125 0.141558 O\n0.781895 0.256735 0.174555 O\n0.281895 0.243265 0.825445 O\n0.218105 0.756735 0.325445 O\n0.718105 0.743265 0.674555 O\n0.218105 0.743265 0.825445 O\n0.718105 0.756735 0.174555 O\n0.781895 0.243265 0.674555 O\n0.281895 0.256735 0.325445 O\n0.963862 0.220357 0.504372 O\n0.463862 0.279643 0.495628 O\n0.036138 0.720357 0.995628 O\n0.536138 0.779643 0.004372 O\n0.036138 0.779643 0.495628 O\n0.536138 0.720357 0.504372 O\n0.963862 0.279643 0.004372 O\n0.463862 0.220357 0.995628 O\n",
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"formula_full": "Hg24 N8 O40",
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"energy": -312.38610438,
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{
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"structure_string": "Ca6 Cu6 P8 O32\n1.0\n4.967324 0.000000 0.000000\n0.000000 9.026390 0.000000\n0.000000 7.765845 14.744818\nCa Cu P O\n6 6 8 32\ndirect\n0.469719 0.199208 0.265328 Ca\n0.969719 0.800792 0.234672 Ca\n0.530281 0.800792 0.734672 Ca\n0.030281 0.199208 0.765328 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.469543 0.707981 0.120073 Cu\n0.969543 0.292019 0.379927 Cu\n0.530457 0.292019 0.879927 Cu\n0.030457 0.707981 0.620073 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.012522 0.537588 0.840104 P\n0.512522 0.462412 0.659896 P\n0.987478 0.462412 0.159896 P\n0.487478 0.537588 0.340104 P\n0.991227 0.063648 0.593653 P\n0.491227 0.936352 0.906347 P\n0.008773 0.936352 0.406347 P\n0.508773 0.063648 0.093653 P\n0.959044 0.679579 0.740099 O\n0.459044 0.320421 0.759901 O\n0.040956 0.320421 0.259901 O\n0.540956 0.679579 0.240099 O\n0.178822 0.534408 0.357137 O\n0.678822 0.465592 0.142863 O\n0.821178 0.465592 0.642863 O\n0.321178 0.534408 0.857137 O\n0.923015 0.363863 0.849999 O\n0.423015 0.636137 0.650001 O\n0.076985 0.636137 0.150001 O\n0.576985 0.363863 0.349999 O\n0.851415 0.591981 0.899622 O\n0.351415 0.408019 0.600378 O\n0.148585 0.408019 0.100378 O\n0.648585 0.591981 0.399622 O\n0.808262 0.928628 0.582259 O\n0.308262 0.071372 0.917741 O\n0.191738 0.071372 0.417741 O\n0.691738 0.928628 0.082259 O\n0.593499 0.067111 0.180404 O\n0.093499 0.932889 0.319596 O\n0.406501 0.932889 0.819596 O\n0.906501 0.067111 0.680404 O\n0.944551 0.235244 0.509076 O\n0.444551 0.764756 0.990924 O\n0.055449 0.764756 0.490924 O\n0.555449 0.235244 0.009076 O\n0.211056 0.002274 0.100419 O\n0.711056 0.997726 0.399581 O\n0.788944 0.997726 0.899581 O\n0.288944 0.002274 0.600419 O\n",
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"formula_full": "Ca6 Cu6 P8 O32",
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"updated_at": "2021-11-28T01:35:34.164000Z",
"spacegroup": 14
},
{
"id": "mp-581968",
"created_at": "2022-09-04T14:41:56.361863Z",
"structure_string": "Tm4 Pd4 Pb2\n1.0\n7.926862 0.000000 0.000000\n0.000000 7.926862 0.000000\n0.000000 0.000000 3.528258\nTm Pd Pb\n4 4 2\ndirect\n0.330660 0.830660 0.500000 Tm\n0.669340 0.169340 0.500000 Tm\n0.169340 0.330660 0.500000 Tm\n0.830660 0.669340 0.500000 Tm\n0.874095 0.374095 0.000000 Pd\n0.625905 0.874095 0.000000 Pd\n0.374095 0.125905 0.000000 Pd\n0.125905 0.625905 0.000000 Pd\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Pd",
"Pb"
],
"chemical_system": "Pb-Pd-Tm",
"density": 11.353581843999772,
"density_atomic": 0.04510628607238273,
"volume": 221.69858950375234,
"volume_molar": 13.351001122850553,
"formula_full": "Tm4 Pd4 Pb2",
"formula_reduced": "Tm2Pd2Pb",
"formula_anonymous": "AB2C2",
"energy": -54.50066006,
"energy_per_atom": -5.450066006,
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"updated_at": "2021-11-28T01:35:33.906000Z",
"spacegroup": 127
},
{
"id": "mp-505525",
"created_at": "2022-09-04T14:41:56.363486Z",
"structure_string": "Nb16 Zn8 C4\n1.0\n0.000000 5.975114 5.975114\n5.975114 0.000000 5.975114\n5.975114 5.975114 0.000000\nNb Zn C\n16 8 4\ndirect\n0.810173 0.189827 0.810173 Nb\n0.060173 0.439827 0.439827 Nb\n0.439827 0.060173 0.060173 Nb\n0.060173 0.439827 0.060173 Nb\n0.439827 0.439827 0.060173 Nb\n0.060173 0.060173 0.439827 Nb\n0.810173 0.810173 0.189827 Nb\n0.189827 0.810173 0.810173 Nb\n0.810173 0.189827 0.189827 Nb\n0.189827 0.189827 0.810173 Nb\n0.439827 0.060173 0.439827 Nb\n0.189827 0.810173 0.189827 Nb\n0.625000 0.625000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.410686 0.410686 0.410686 Zn\n0.482059 0.839314 0.839314 Zn\n0.839314 0.482059 0.839314 Zn\n0.839314 0.839314 0.482059 Zn\n0.410686 0.767941 0.410686 Zn\n0.410686 0.410686 0.767941 Zn\n0.767941 0.410686 0.410686 Zn\n0.839314 0.839314 0.839314 Zn\n0.125000 0.125000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
"C"
],
"chemical_system": "C-Nb-Zn",
"density": 8.009164987973815,
"density_atomic": 0.06562804220172797,
"volume": 426.64688844340947,
"volume_molar": 9.176170060793677,
"formula_full": "Nb16 Zn8 C4",
"formula_reduced": "Nb4Zn2C",
"formula_anonymous": "AB2C4",
"energy": -214.11650725,
"energy_per_atom": -7.647018116071429,
"energy_above_hull": null,
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"energy_uncorrected": -214.11650725,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.4784585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.746000Z",
"spacegroup": 227
}
]
}