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{
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"results": [
{
"id": "mp-1046272",
"created_at": "2022-09-04T14:41:28.729026Z",
"structure_string": "Sr4 Cu4 Bi2 O14\n1.0\n-2.564131 2.587324 13.769648\n2.564131 -2.587324 13.769648\n2.564131 2.587324 -13.769648\nSr Cu Bi O\n4 4 2 14\ndirect\n0.641382 0.617723 0.976715 Sr\n0.358618 0.335333 0.976341 Sr\n0.141008 0.117723 0.976341 Sr\n0.858992 0.835333 0.976715 Sr\n0.561583 0.038788 0.478550 Cu\n0.438417 0.916966 0.477205 Cu\n0.060239 0.538788 0.477205 Cu\n0.939761 0.416966 0.478550 Cu\n0.238319 0.750917 0.489236 Bi\n0.761681 0.250917 0.512598 Bi\n0.818522 0.678498 0.997019 O\n0.181478 0.178498 0.859976 O\n0.326014 0.302717 0.478638 O\n0.673986 0.152624 0.976703 O\n0.324079 0.802717 0.976703 O\n0.675921 0.652624 0.478638 O\n0.825387 0.802674 0.476869 O\n0.174613 0.651482 0.977287 O\n0.825805 0.302674 0.977287 O\n0.174195 0.151482 0.476869 O\n0.177034 0.644873 0.480470 O\n0.822966 0.303436 0.467838 O\n0.664402 0.144873 0.467838 O\n0.335598 0.803436 0.480470 O\n",
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"formula_full": "Sr4 Cu4 Bi2 O14",
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"spacegroup": 46
},
{
"id": "mp-1224025",
"created_at": "2022-09-04T14:41:28.731553Z",
"structure_string": "In3 Sn1\n1.0\n1.875472 2.679287 0.000000\n-1.875472 2.679287 0.000000\n0.000000 2.676741 10.865668\nIn Sn\n3 1\ndirect\n0.501640 0.501640 0.748279 In\n0.000000 0.000000 0.500000 In\n0.498360 0.498360 0.251721 In\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
"In",
"Sn"
],
"chemical_system": "In-Sn",
"density": 7.043161471136103,
"density_atomic": 0.03663057559676311,
"volume": 109.19839327759466,
"volume_molar": 16.44020237708782,
"formula_full": "In3 Sn1",
"formula_reduced": "In3Sn",
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"energy": -12.11036728,
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"updated_at": "2021-11-28T01:35:22.914000Z",
"spacegroup": 12
},
{
"id": "mp-730691",
"created_at": "2022-09-04T14:41:28.735040Z",
"structure_string": "Ca2 U4 Si4 H24 O34\n1.0\n7.050824 0.000000 0.000000\n0.000000 6.720667 0.000000\n0.000000 2.160920 15.929212\nCa U Si H O\n2 4 4 24 34\ndirect\n0.178555 0.230271 0.767262 Ca\n0.678555 0.769729 0.232738 Ca\n0.288879 0.361488 0.006516 U\n0.788879 0.638512 0.993484 U\n0.723456 0.635618 0.495238 U\n0.223456 0.364382 0.504762 U\n0.788357 0.158739 0.036661 Si\n0.288357 0.841261 0.963339 Si\n0.226099 0.841491 0.467580 Si\n0.726099 0.158509 0.532420 Si\n0.858612 0.151491 0.174729 H\n0.358612 0.848509 0.825271 H\n0.861758 0.030474 0.657274 H\n0.361758 0.969526 0.342726 H\n0.836600 0.077478 0.874583 H\n0.336600 0.922522 0.125417 H\n0.744844 0.207612 0.795882 H\n0.244844 0.792388 0.204118 H\n0.028454 0.542021 0.263613 H\n0.528454 0.457979 0.736387 H\n0.577886 0.270338 0.689573 H\n0.077886 0.729662 0.310427 H\n0.661119 0.033415 0.372816 H\n0.161119 0.966585 0.627184 H\n0.600475 0.187590 0.291543 H\n0.100475 0.812410 0.708457 H\n0.942008 0.585034 0.793354 H\n0.442008 0.414966 0.206646 H\n0.921964 0.570432 0.696050 H\n0.421964 0.429568 0.303950 H\n0.621826 0.702347 0.804503 H\n0.121826 0.297653 0.195497 H\n0.572125 0.811580 0.714635 H\n0.072125 0.188420 0.285365 H\n0.298274 0.359127 0.122516 O\n0.798274 0.640873 0.877484 O\n0.699634 0.644215 0.380160 O\n0.199634 0.355785 0.619840 O\n0.271723 0.368833 0.891315 O\n0.771723 0.631167 0.108685 O\n0.750317 0.620318 0.610216 O\n0.250317 0.379682 0.389784 O\n0.966034 0.316918 0.018147 O\n0.466034 0.683082 0.981853 O\n0.044220 0.687927 0.479990 O\n0.544220 0.312073 0.520010 O\n0.611937 0.314888 0.010598 O\n0.111937 0.685112 0.989402 O\n0.398257 0.683316 0.498368 O\n0.898257 0.316684 0.501632 O\n0.790520 0.973327 0.981336 O\n0.290520 0.026673 0.018664 O\n0.214658 0.026334 0.523053 O\n0.714658 0.973666 0.476947 O\n0.786500 0.067959 0.138537 O\n0.286500 0.932041 0.861463 O\n0.236122 0.921899 0.365143 O\n0.736122 0.078101 0.634857 O\n0.865790 0.147281 0.817688 O\n0.365790 0.852719 0.182312 O\n0.523463 0.309212 0.741509 O\n0.023463 0.690788 0.258491 O\n0.110978 0.957116 0.685940 O\n0.610978 0.042884 0.314060 O\n0.015309 0.562750 0.742640 O\n0.515309 0.437250 0.257360 O\n0.517507 0.724441 0.762515 O\n0.017507 0.275559 0.237485 O\n",
"nsites": 68,
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"elements": [
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"U",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si-U",
"density": 3.767949733767083,
"density_atomic": 0.09008705070196363,
"volume": 754.8254657038939,
"volume_molar": 6.68480177014912,
"formula_full": "Ca2 U4 Si4 H24 O34",
"formula_reduced": "CaU2Si2H12O17",
"formula_anonymous": "AB2C2D12E17",
"energy": -477.96645222,
"energy_per_atom": -7.028918415,
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"updated_at": "2021-11-28T01:35:10.116000Z",
"spacegroup": 4
},
{
"id": "mp-1210630",
"created_at": "2022-09-04T14:41:28.737280Z",
"structure_string": "Nb24 Tl4 Cl60\n1.0\n9.482838 0.000000 0.000000\n0.000000 13.704255 0.000000\n0.000000 0.000000 18.202189\nNb Tl Cl\n24 4 60\ndirect\n0.079171 0.500000 0.105156 Nb\n0.920829 0.500000 0.894844 Nb\n0.079171 0.500000 0.394844 Nb\n0.920829 0.500000 0.605156 Nb\n0.146142 0.392003 0.528944 Nb\n0.853858 0.607997 0.471056 Nb\n0.146142 0.607997 0.971056 Nb\n0.853858 0.392003 0.471056 Nb\n0.853858 0.392003 0.028944 Nb\n0.146142 0.607997 0.528944 Nb\n0.853858 0.607997 0.028944 Nb\n0.146142 0.392003 0.971056 Nb\n0.333261 0.108467 0.668463 Nb\n0.666739 0.891533 0.331537 Nb\n0.333261 0.891533 0.831537 Nb\n0.666739 0.108467 0.331537 Nb\n0.666739 0.108467 0.168463 Nb\n0.333261 0.891533 0.668463 Nb\n0.666739 0.891533 0.168463 Nb\n0.333261 0.108467 0.831537 Nb\n0.549462 0.000000 0.750000 Nb\n0.450538 0.000000 0.250000 Nb\n0.118780 0.000000 0.750000 Nb\n0.881220 0.000000 0.250000 Nb\n0.817520 0.255172 0.750000 Tl\n0.182480 0.744828 0.250000 Tl\n0.817520 0.744828 0.750000 Tl\n0.182480 0.255172 0.250000 Tl\n0.332932 0.250290 0.565064 Cl\n0.667068 0.749710 0.434936 Cl\n0.332932 0.749710 0.934936 Cl\n0.667068 0.250290 0.434936 Cl\n0.667068 0.250290 0.065065 Cl\n0.332932 0.749710 0.565064 Cl\n0.667068 0.749710 0.065065 Cl\n0.332932 0.250290 0.934936 Cl\n0.078769 0.376721 0.659043 Cl\n0.921231 0.623279 0.340957 Cl\n0.078769 0.623279 0.840957 Cl\n0.921231 0.376721 0.340957 Cl\n0.921231 0.376721 0.159043 Cl\n0.078769 0.623279 0.659043 Cl\n0.921231 0.623279 0.159043 Cl\n0.078769 0.376721 0.840957 Cl\n0.592158 0.123781 0.652252 Cl\n0.407842 0.876219 0.347748 Cl\n0.592158 0.876219 0.847748 Cl\n0.407842 0.123781 0.347748 Cl\n0.407842 0.123781 0.152252 Cl\n0.592158 0.876219 0.652252 Cl\n0.407842 0.876219 0.152252 Cl\n0.592158 0.123781 0.847748 Cl\n0.340490 0.500000 0.568902 Cl\n0.659510 0.500000 0.431098 Cl\n0.340490 0.500000 0.931098 Cl\n0.659510 0.500000 0.068902 Cl\n0.344746 0.252097 0.750000 Cl\n0.655254 0.747903 0.250000 Cl\n0.344746 0.747903 0.750000 Cl\n0.655254 0.252097 0.250000 Cl\n0.330424 0.000000 0.559988 Cl\n0.669576 0.000000 0.440012 Cl\n0.330424 0.000000 0.940012 Cl\n0.669576 0.000000 0.059988 Cl\n0.813719 0.500000 0.750000 Cl\n0.186281 0.500000 0.250000 Cl\n0.832756 0.000000 0.750000 Cl\n0.167244 0.000000 0.250000 Cl\n0.266745 0.374644 0.091961 Cl\n0.733255 0.625356 0.908039 Cl\n0.266745 0.625356 0.408039 Cl\n0.733255 0.374644 0.908039 Cl\n0.733255 0.374644 0.591961 Cl\n0.266745 0.625356 0.091961 Cl\n0.733255 0.625356 0.591961 Cl\n0.266745 0.374644 0.408039 Cl\n0.074957 0.123610 0.654440 Cl\n0.925043 0.876390 0.345560 Cl\n0.074957 0.876390 0.845560 Cl\n0.925043 0.123610 0.345560 Cl\n0.925043 0.123610 0.154440 Cl\n0.074957 0.876390 0.654440 Cl\n0.925043 0.876390 0.154440 Cl\n0.074957 0.123610 0.845560 Cl\n0.000000 0.248676 0.500000 Cl\n0.000000 0.751324 0.500000 Cl\n0.000000 0.751324 0.000000 Cl\n0.000000 0.248676 0.000000 Cl\n",
"nsites": 88,
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"elements": [
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],
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"density": 3.6324302191353697,
"density_atomic": 0.037201914491351705,
"volume": 2365.4696593761937,
"volume_molar": 16.187717332128063,
"formula_full": "Nb24 Tl4 Cl60",
"formula_reduced": "Nb6TlCl15",
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"energy": -509.1212096100001,
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"spacegroup": 51
},
{
"id": "mp-557950",
"created_at": "2022-09-04T14:41:28.741264Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n-2.651894 2.651894 4.938443\n2.651894 -2.651894 4.938443\n2.651894 2.651894 -4.938443\nTi Zn Bi O\n1 1 2 6\ndirect\n0.800569 0.800569 0.000000 Ti\n0.268322 0.268322 0.000000 Zn\n0.999718 0.499718 0.500000 Bi\n0.499718 0.999718 0.500000 Bi\n0.075589 0.075589 0.000000 O\n0.619461 0.619461 0.000000 O\n0.612809 0.110998 0.000000 O\n0.612809 0.612809 0.501811 O\n0.110998 0.612809 0.000000 O\n0.110998 0.110998 0.498189 O\n",
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"formula_full": "Ti1 Zn1 Bi2 O6",
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"updated_at": "2021-11-28T01:35:20.920000Z",
"spacegroup": 107
},
{
"id": "mp-1112264",
"created_at": "2022-09-04T14:41:28.827391Z",
"structure_string": "K2 Ga1 Au1 F6\n1.0\n0.000000 4.388461 4.388461\n4.388461 0.000000 4.388461\n4.388461 4.388461 0.000000\nK Ga Au F\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 Ga\n0.500000 0.500000 0.500000 Au\n0.219386 0.219386 0.780614 F\n0.219386 0.780614 0.780614 F\n0.780614 0.780614 0.219386 F\n0.219386 0.780614 0.219386 F\n0.780614 0.219386 0.780614 F\n0.780614 0.219386 0.219386 F\n",
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"Au",
"F"
],
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"density_atomic": 0.05916069602931399,
"volume": 169.03114180815288,
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"formula_full": "K2 Ga1 Au1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -44.98680571999999,
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"updated_at": "2021-11-28T01:35:23.290000Z",
"spacegroup": 225
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{
"id": "mp-1207961",
"created_at": "2022-09-04T14:41:28.748367Z",
"structure_string": "Tm10 Sb2 Pt4\n1.0\n-3.815376 3.815376 6.833818\n3.815376 -3.815376 6.833818\n3.815376 3.815376 -6.833818\nTm Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.796914 0.296914 0.817294 Tm\n0.203086 0.703086 0.182706 Tm\n0.479619 0.979619 0.182706 Tm\n0.296914 0.479619 0.500000 Tm\n0.020381 0.203086 0.500000 Tm\n0.520381 0.020381 0.817294 Tm\n0.703086 0.520381 0.500000 Tm\n0.979619 0.796914 0.500000 Tm\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.138143 0.638143 0.776287 Pt\n0.861857 0.361857 0.223713 Pt\n0.638143 0.861857 0.500000 Pt\n0.361857 0.138143 0.500000 Pt\n",
"nsites": 16,
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"elements": [
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"volume": 397.9221246038868,
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"formula_full": "Tm10 Sb2 Pt4",
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"spacegroup": 140
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{
"id": "mp-1213114",
"created_at": "2022-09-04T14:41:28.756773Z",
"structure_string": "Cu2 Ag2 Ge2 Se6\n1.0\n6.094347 3.554468 0.000000\n-6.094347 3.554468 0.000000\n0.000000 2.654569 6.672287\nCu Ag Ge Se\n2 2 2 6\ndirect\n0.973965 0.808196 0.850814 Cu\n0.808196 0.973965 0.350814 Cu\n0.136206 0.646078 0.363236 Ag\n0.646078 0.136206 0.863236 Ag\n0.290440 0.457517 0.881367 Ge\n0.457517 0.290440 0.381367 Ge\n0.742698 0.241427 0.468634 Se\n0.241427 0.742698 0.968634 Se\n0.944320 0.079340 0.993003 Se\n0.079340 0.944320 0.493003 Se\n0.596666 0.445947 0.999945 Se\n0.445947 0.596666 0.499945 Se\n",
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{
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{
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{
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]
}