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{
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"results": [
{
"id": "mp-1215798",
"created_at": "2022-09-04T14:39:35.482830Z",
"structure_string": "Zn1 Cd4 Ga10 S20\n1.0\n5.560343 0.000000 0.000000\n-2.780151 5.897288 0.000000\n0.000881 -1.309622 24.518653\nZn Cd Ga S\n1 4 10 20\ndirect\n0.200285 0.399936 0.800024 Zn\n0.000130 0.000294 0.999845 Cd\n0.799987 0.599975 0.200000 Cd\n0.599983 0.200010 0.400001 Cd\n0.399697 0.799748 0.600136 Cd\n0.599892 0.202388 0.898703 Ga\n0.200000 0.400010 0.300000 Ga\n0.399979 0.799903 0.099877 Ga\n0.800030 0.597821 0.701369 Ga\n0.000059 0.999950 0.500047 Ga\n0.299230 0.599011 0.949075 Ga\n0.099956 0.199995 0.149995 Ga\n0.900002 0.800007 0.350005 Ga\n0.700093 0.400073 0.550036 Ga\n0.500583 0.000817 0.750910 Ga\n0.476989 0.489226 0.118711 S\n0.077158 0.689184 0.518686 S\n0.277003 0.089233 0.318717 S\n0.676450 0.890468 0.918401 S\n0.890881 0.293884 0.723532 S\n0.103899 0.672854 0.026152 S\n0.704377 0.873485 0.426632 S\n0.904358 0.273459 0.226620 S\n0.301373 0.092479 0.825134 S\n0.506122 0.472778 0.626990 S\n0.997539 0.503615 0.876956 S\n0.586085 0.711598 0.280861 S\n0.786226 0.111700 0.080860 S\n0.185656 0.911913 0.681177 S\n0.386015 0.311620 0.480860 S\n0.435346 0.326732 0.973588 S\n0.032569 0.525693 0.373809 S\n0.232561 0.925576 0.173753 S\n0.606959 0.708835 0.774628 S\n0.832527 0.125729 0.573913 S\n",
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"elements": [
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],
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"formula_full": "Zn1 Cd4 Ga10 S20",
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"energy": -152.20871641,
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"updated_at": "2021-11-28T01:34:26.730000Z",
"spacegroup": 1
},
{
"id": "mp-1522546",
"created_at": "2022-09-04T14:39:35.547365Z",
"structure_string": "Ba2 Ca2 Sm2 Nb2 O12\n1.0\n5.938326 0.001453 0.026432\n0.005085 6.012664 -0.031495\n0.042308 -0.039937 8.477773\nBa Ca Sm Nb O\n2 2 2 2 12\ndirect\n0.994711 0.032273 0.250524 Ba\n0.005289 0.967727 0.749476 Ba\n0.508588 0.540744 0.253833 Ca\n0.491412 0.459256 0.746167 Ca\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.193552 0.229441 0.960853 O\n0.318834 0.717932 0.556183 O\n0.806448 0.770559 0.039147 O\n0.681166 0.282068 0.443817 O\n0.274341 0.688534 0.938982 O\n0.225849 0.193393 0.528887 O\n0.725659 0.311466 0.061018 O\n0.774151 0.806607 0.471113 O\n0.434342 0.941460 0.267884 O\n0.107253 0.499676 0.231055 O\n0.565658 0.058540 0.732116 O\n0.892747 0.500324 0.768945 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Sm",
"density": 5.668891985122318,
"density_atomic": 0.06607508116616076,
"volume": 302.68596946109636,
"volume_molar": 9.114087570858919,
"formula_full": "Ba2 Ca2 Sm2 Nb2 O12",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -164.43532311,
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"updated_at": "2021-11-28T01:34:24.281000Z",
"spacegroup": 2
},
{
"id": "mp-1183390",
"created_at": "2022-09-04T14:39:35.479872Z",
"structure_string": "Ba4 Sn4 Hg4 S16\n1.0\n6.735265 0.000000 0.000000\n0.000000 11.029016 0.000000\n0.000000 0.000000 11.135220\nBa Sn Hg S\n4 4 4 16\ndirect\n0.048093 0.000000 0.500000 Ba\n0.548093 0.500000 0.000000 Ba\n0.055049 0.000000 0.000000 Ba\n0.555049 0.500000 0.500000 Ba\n0.035350 0.289001 0.248185 Sn\n0.035350 0.710999 0.751815 Sn\n0.535350 0.210999 0.748185 Sn\n0.535350 0.789001 0.251815 Sn\n0.499953 0.175109 0.256054 Hg\n0.499953 0.824891 0.743946 Hg\n0.999953 0.324891 0.756054 Hg\n0.999953 0.675109 0.243946 Hg\n0.266747 0.265837 0.081846 S\n0.266747 0.734163 0.918154 S\n0.766747 0.234163 0.581846 S\n0.766747 0.765837 0.418154 S\n0.263552 0.267381 0.417503 S\n0.263552 0.732619 0.582497 S\n0.763552 0.232619 0.917503 S\n0.763552 0.767381 0.082497 S\n0.844425 0.098855 0.248215 S\n0.844425 0.901145 0.751785 S\n0.344425 0.401145 0.748215 S\n0.344425 0.598855 0.251785 S\n0.798003 0.448125 0.248349 S\n0.798003 0.551875 0.751651 S\n0.298003 0.051875 0.748349 S\n0.298003 0.948125 0.251651 S\n",
"nsites": 28,
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"elements": [
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"Sn",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S-Sn",
"density": 4.696678158305298,
"density_atomic": 0.03385070943353931,
"volume": 827.1613939132862,
"volume_molar": 17.790294090655777,
"formula_full": "Ba4 Sn4 Hg4 S16",
"formula_reduced": "BaSnHgS4",
"formula_anonymous": "ABCD4",
"energy": -123.09082133,
"energy_per_atom": -4.396100761785714,
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"updated_at": "2021-11-28T01:34:28.774000Z",
"spacegroup": 34
},
{
"id": "mp-1183495",
"created_at": "2022-09-04T14:39:35.493973Z",
"structure_string": "Be1 Pb3\n1.0\n-2.328062 2.328062 5.072439\n2.328062 -2.328062 5.072439\n2.328062 2.328062 -5.072439\nBe Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Pb"
],
"chemical_system": "Be-Pb",
"density": 9.522380802474947,
"density_atomic": 0.0363742529684548,
"volume": 109.96789414394186,
"volume_molar": 16.55605344038994,
"formula_full": "Be1 Pb3",
"formula_reduced": "BePb3",
"formula_anonymous": "AB3",
"energy": -12.76515993,
"energy_per_atom": -3.1912899825,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:44.294000Z",
"spacegroup": 139
},
{
"id": "mp-1079367",
"created_at": "2022-09-04T14:39:35.520313Z",
"structure_string": "U3 Al3 Co3\n1.0\n3.281500 -5.683724 0.000000\n3.281500 5.683724 0.000000\n0.000000 0.000000 4.035849\nU Al Co\n3 3 3\ndirect\n0.423535 0.423535 0.500000 U\n0.576465 0.000000 0.500000 U\n0.000000 0.576465 0.500000 U\n0.764326 0.764326 0.000000 Al\n0.235674 0.000000 0.000000 Al\n0.000000 0.235674 0.000000 Al\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 9,
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"elements": [
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"Al",
"Co"
],
"chemical_system": "Al-Co-U",
"density": 10.719376404068454,
"density_atomic": 0.05978224440798802,
"volume": 150.54637190565956,
"volume_molar": 10.073460472479903,
"formula_full": "U3 Al3 Co3",
"formula_reduced": "UAlCo",
"formula_anonymous": "ABC",
"energy": -69.00412773,
"energy_per_atom": -7.667125303333332,
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"updated_at": "2021-11-28T01:34:28.307000Z",
"spacegroup": 189
},
{
"id": "mp-1202074",
"created_at": "2022-09-04T14:39:35.592294Z",
"structure_string": "Tm22 Cd90\n1.0\n0.000000 10.877016 10.877016\n10.877016 0.000000 10.877016\n10.877016 10.877016 0.000000\nTm Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Tm\n0.013704 0.333791 0.638802 Tm\n0.013704 0.013704 0.638802 Tm\n0.333791 0.013704 0.638802 Tm\n0.013704 0.638802 0.333791 Tm\n0.333791 0.638802 0.013704 Tm\n0.013704 0.638802 0.013704 Tm\n0.638802 0.013704 0.013704 Tm\n0.638802 0.333791 0.013704 Tm\n0.638802 0.013704 0.333791 Tm\n0.333791 0.013704 0.013704 Tm\n0.013704 0.013704 0.333791 Tm\n0.013704 0.333791 0.013704 Tm\n0.250000 0.250000 0.250000 Tm\n0.406440 0.406440 0.780681 Tm\n0.406440 0.780681 0.406440 Tm\n0.780681 0.406440 0.406440 Tm\n0.406440 0.406440 0.406440 Tm\n0.661664 0.661664 0.015008 Tm\n0.661664 0.015008 0.661664 Tm\n0.015008 0.661664 0.661664 Tm\n0.661664 0.661664 0.661664 Tm\n0.083428 0.083428 0.749717 Cd\n0.083428 0.749717 0.083428 Cd\n0.749717 0.083428 0.083428 Cd\n0.083428 0.083428 0.083428 Cd\n0.913457 0.913457 0.259630 Cd\n0.913457 0.259630 0.913457 Cd\n0.259630 0.913457 0.913457 Cd\n0.913457 0.913457 0.913457 Cd\n0.155986 0.155986 0.844014 Cd\n0.844014 0.155986 0.844014 Cd\n0.155986 0.844014 0.844014 Cd\n0.844014 0.844014 0.155986 Cd\n0.155986 0.844014 0.155986 Cd\n0.844014 0.155986 0.155986 Cd\n0.390847 0.200895 0.017411 Cd\n0.390847 0.390847 0.017411 Cd\n0.200895 0.390847 0.017411 Cd\n0.390847 0.017411 0.200895 Cd\n0.200895 0.017411 0.390847 Cd\n0.390847 0.017411 0.390847 Cd\n0.017411 0.390847 0.390847 Cd\n0.017411 0.200895 0.390847 Cd\n0.017411 0.390847 0.200895 Cd\n0.200895 0.390847 0.390847 Cd\n0.390847 0.390847 0.200895 Cd\n0.390847 0.200895 0.390847 Cd\n0.163227 0.163227 0.510320 Cd\n0.163227 0.510320 0.163227 Cd\n0.510320 0.163227 0.163227 Cd\n0.163227 0.163227 0.163227 Cd\n0.263139 0.610504 0.863218 Cd\n0.263139 0.263139 0.863218 Cd\n0.610504 0.263139 0.863218 Cd\n0.263139 0.863218 0.610504 Cd\n0.610504 0.863218 0.263139 Cd\n0.263139 0.863218 0.263139 Cd\n0.863218 0.263139 0.263139 Cd\n0.863218 0.610504 0.263139 Cd\n0.863218 0.263139 0.610504 Cd\n0.610504 0.263139 0.263139 Cd\n0.263139 0.263139 0.610504 Cd\n0.263139 0.610504 0.263139 Cd\n0.500000 0.500000 0.500000 Cd\n0.640529 0.450052 0.268890 Cd\n0.640529 0.640529 0.268890 Cd\n0.450052 0.640529 0.268890 Cd\n0.640529 0.268890 0.450052 Cd\n0.450052 0.268890 0.640529 Cd\n0.640529 0.268890 0.640529 Cd\n0.268890 0.640529 0.640529 Cd\n0.268890 0.450052 0.640529 Cd\n0.268890 0.640529 0.450052 Cd\n0.450052 0.640529 0.640529 Cd\n0.640529 0.640529 0.450052 Cd\n0.640529 0.450052 0.640529 Cd\n0.512790 0.833261 0.141159 Cd\n0.512790 0.512790 0.141159 Cd\n0.833261 0.512790 0.141159 Cd\n0.512790 0.141159 0.833261 Cd\n0.833261 0.141159 0.512790 Cd\n0.512790 0.141159 0.512790 Cd\n0.141159 0.512790 0.512790 Cd\n0.141159 0.833261 0.512790 Cd\n0.141159 0.512790 0.833261 Cd\n0.833261 0.512790 0.512790 Cd\n0.512790 0.512790 0.833261 Cd\n0.512790 0.833261 0.512790 Cd\n0.750000 0.750000 0.750000 Cd\n0.830105 0.830105 0.509685 Cd\n0.830105 0.509685 0.830105 Cd\n0.509685 0.830105 0.830105 Cd\n0.830105 0.830105 0.830105 Cd\n0.911193 0.911193 0.588807 Cd\n0.588807 0.911193 0.588807 Cd\n0.911193 0.588807 0.588807 Cd\n0.588807 0.588807 0.911193 Cd\n0.911193 0.588807 0.911193 Cd\n0.588807 0.911193 0.911193 Cd\n0.764203 0.066610 0.404984 Cd\n0.764203 0.764203 0.404984 Cd\n0.066610 0.764203 0.404984 Cd\n0.764203 0.404984 0.066610 Cd\n0.066610 0.404984 0.764203 Cd\n0.764203 0.404984 0.764203 Cd\n0.404984 0.764203 0.764203 Cd\n0.404984 0.066610 0.764203 Cd\n0.404984 0.764203 0.066610 Cd\n0.066610 0.764203 0.764203 Cd\n0.764203 0.764203 0.066610 Cd\n0.764203 0.066610 0.764203 Cd\n",
"nsites": 112,
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"elements": [
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],
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"density": 8.925308003687691,
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"volume": 2573.708149959091,
"volume_molar": 13.838600673404317,
"formula_full": "Tm22 Cd90",
"formula_reduced": "Tm11Cd45",
"formula_anonymous": "A11B45",
"energy": -203.78353553,
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"updated_at": "2021-11-28T01:34:28.736000Z",
"spacegroup": 216
},
{
"id": "mp-1181918",
"created_at": "2022-09-04T14:39:35.602782Z",
"structure_string": "Cs6 Li4 I10\n1.0\n2.529148 15.561939 0.000000\n-2.529148 15.561939 0.000000\n0.000000 2.246860 11.918560\nCs Li I\n6 4 10\ndirect\n0.746943 0.746943 0.257982 Cs\n0.069599 0.069599 0.344350 Cs\n0.938427 0.938427 0.155938 Cs\n0.061573 0.061573 0.844062 Cs\n0.930401 0.930401 0.655650 Cs\n0.253057 0.253057 0.742018 Cs\n0.354300 0.354300 0.964754 Li\n0.645700 0.645700 0.035246 Li\n0.356846 0.356846 0.416069 Li\n0.643154 0.643154 0.583931 Li\n0.660126 0.660126 0.801421 I\n0.339874 0.339874 0.198579 I\n0.554308 0.554308 0.593287 I\n0.444824 0.444824 0.892828 I\n0.178527 0.178527 0.094931 I\n0.176940 0.176940 0.493462 I\n0.821473 0.821473 0.905069 I\n0.823060 0.823060 0.506538 I\n0.555176 0.555176 0.107172 I\n0.445692 0.445692 0.406713 I\n",
"nsites": 20,
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"elements": [
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"Li",
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],
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"volume": 938.1920217205864,
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"formula_full": "Cs6 Li4 I10",
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"updated_at": "2021-11-28T01:34:27.360000Z",
"spacegroup": 12
},
{
"id": "mp-682953",
"created_at": "2022-09-04T14:39:35.602991Z",
"structure_string": "Sr6 P8\n1.0\n0.000000 7.186648 8.735256\n2.935523 0.000000 8.735256\n2.935523 7.186648 0.000000\nSr P\n6 8\ndirect\n0.571650 0.093941 0.418929 Sr\n0.912525 0.427657 0.090910 Sr\n0.821842 0.342365 0.680337 Sr\n0.164982 0.675502 0.327009 Sr\n0.508454 0.997020 0.989634 Sr\n0.251375 0.751615 0.750519 Sr\n0.085189 0.416939 0.583004 P\n0.920660 0.577972 0.424272 P\n0.669373 0.336800 0.170097 P\n0.828101 0.167882 0.326893 P\n0.514830 0.828919 0.667012 P\n0.995274 0.656958 0.815729 P\n0.418591 0.732787 0.262795 P\n0.590099 0.250862 0.729578 P\n",
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"elements": [
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],
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"density": 3.4849583334573278,
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"volume": 368.5678880250073,
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},
{
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