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{
"id": "mp-1186744",
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{
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"spacegroup": 127
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{
"id": "mp-1204061",
"created_at": "2022-09-04T14:45:43.003251Z",
"structure_string": "K16 As8 Se20\n1.0\n23.287769 0.000000 0.000000\n0.000000 7.788930 0.000000\n0.000000 5.206480 8.321097\nK As Se\n16 8 20\ndirect\n0.540518 0.751245 0.495340 K\n0.959482 0.751245 0.995340 K\n0.459482 0.248755 0.504660 K\n0.040518 0.248755 0.004660 K\n0.754943 0.748354 0.496501 K\n0.745057 0.748354 0.996501 K\n0.245057 0.251646 0.503499 K\n0.254943 0.251646 0.003499 K\n0.547193 0.751374 0.996047 K\n0.952807 0.751374 0.496047 K\n0.452807 0.248626 0.003953 K\n0.047193 0.248626 0.503953 K\n0.655641 0.233546 0.509613 K\n0.844359 0.233546 0.009613 K\n0.344359 0.766454 0.490387 K\n0.155641 0.766454 0.990387 K\n0.642471 0.155561 0.138482 As\n0.857529 0.155561 0.638482 As\n0.357529 0.844439 0.861518 As\n0.142471 0.844439 0.361518 As\n0.647838 0.355012 0.826880 As\n0.852162 0.355012 0.326880 As\n0.352162 0.644988 0.173120 As\n0.147838 0.644988 0.673120 As\n0.642849 0.805676 0.230271 Se\n0.857151 0.805676 0.730271 Se\n0.357151 0.194324 0.769729 Se\n0.142849 0.194324 0.269729 Se\n0.729322 0.238375 0.219680 Se\n0.770678 0.238375 0.719680 Se\n0.270678 0.761625 0.780320 Se\n0.229322 0.761625 0.280320 Se\n0.561836 0.242277 0.239908 Se\n0.938164 0.242277 0.739908 Se\n0.438164 0.757723 0.760092 Se\n0.061836 0.757723 0.260092 Se\n0.641781 0.694610 0.761738 Se\n0.858219 0.694610 0.261738 Se\n0.358219 0.305390 0.238262 Se\n0.141781 0.305390 0.738262 Se\n0.559056 0.264273 0.760335 Se\n0.940944 0.264273 0.260335 Se\n0.440944 0.735727 0.239665 Se\n0.059056 0.735727 0.739665 Se\n",
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"formula_full": "K16 As8 Se20",
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},
{
"id": "mp-1079458",
"created_at": "2022-09-04T14:47:18.218866Z",
"structure_string": "Cs2 Na1 Ce1 Cl6\n1.0\n0.000000 5.556083 5.556083\n5.556083 0.000000 5.556083\n5.556083 5.556083 0.000000\nCs Na Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.752377 0.247623 0.247623 Cl\n0.247623 0.247623 0.752377 Cl\n0.247623 0.752377 0.752377 Cl\n0.247623 0.752377 0.247623 Cl\n0.752377 0.247623 0.752377 Cl\n0.752377 0.752377 0.247623 Cl\n",
"nsites": 10,
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"density_atomic": 0.029151696225570584,
"volume": 343.03321229138083,
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"formula_full": "Cs2 Na1 Ce1 Cl6",
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"spacegroup": 225
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{
"id": "mp-29428",
"created_at": "2022-09-04T14:47:23.798321Z",
"structure_string": "Ta2 Te4 Cl12\n1.0\n7.161927 0.000000 0.000000\n0.842883 7.622242 0.000000\n2.898426 1.954377 11.311098\nTa Te Cl\n2 4 12\ndirect\n0.795274 0.330013 0.797317 Ta\n0.204726 0.669987 0.202683 Ta\n0.270502 0.156664 0.495427 Te\n0.729498 0.843336 0.504573 Te\n0.392059 0.906359 0.662658 Te\n0.607941 0.093641 0.337342 Te\n0.856171 0.288906 0.984887 Cl\n0.143829 0.711094 0.015113 Cl\n0.947062 0.040225 0.762958 Cl\n0.052938 0.959775 0.237042 Cl\n0.101239 0.447139 0.714525 Cl\n0.898761 0.552861 0.285475 Cl\n0.263475 0.627927 0.397406 Cl\n0.736525 0.372073 0.602594 Cl\n0.499372 0.799430 0.126899 Cl\n0.500628 0.200570 0.873101 Cl\n0.345431 0.377558 0.186932 Cl\n0.654569 0.622442 0.813068 Cl\n",
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{
"id": "mp-616439",
"created_at": "2022-09-04T14:46:20.570660Z",
"structure_string": "Cs8 Cu4 Cl16\n1.0\n7.782382 0.000000 0.000000\n0.000000 9.961568 0.000000\n0.000000 0.000000 12.390006\nCs Cu Cl\n8 4 16\ndirect\n0.250000 0.133781 0.897716 Cs\n0.750000 0.366219 0.397716 Cs\n0.250000 0.633781 0.602284 Cs\n0.250000 0.008904 0.326773 Cs\n0.750000 0.991096 0.673227 Cs\n0.750000 0.866219 0.102284 Cs\n0.250000 0.508904 0.173227 Cs\n0.750000 0.491096 0.826773 Cs\n0.250000 0.731934 0.915996 Cu\n0.250000 0.231934 0.584004 Cu\n0.750000 0.768066 0.415996 Cu\n0.750000 0.268066 0.084004 Cu\n0.516364 0.282542 0.640504 Cl\n0.983636 0.282542 0.640504 Cl\n0.516364 0.782542 0.859496 Cl\n0.250000 0.357922 0.430710 Cl\n0.016364 0.717458 0.359496 Cl\n0.250000 0.857922 0.069290 Cl\n0.483636 0.217458 0.140504 Cl\n0.750000 0.492451 0.119133 Cl\n0.983636 0.782542 0.859496 Cl\n0.250000 0.507549 0.880867 Cl\n0.016364 0.217458 0.140504 Cl\n0.750000 0.992451 0.380867 Cl\n0.483636 0.717458 0.359496 Cl\n0.750000 0.642078 0.569290 Cl\n0.750000 0.142078 0.930710 Cl\n0.250000 0.007549 0.619133 Cl\n",
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{
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"structure_string": "Cs6 Sm14 Se24\n1.0\n4.270702 0.000000 0.000000\n0.000000 13.177396 0.000000\n0.000000 0.000000 26.821396\nCs Sm Se\n6 14 24\ndirect\n0.500000 0.536203 0.133154 Cs\n0.500000 0.957323 0.864084 Cs\n0.000000 0.042677 0.364084 Cs\n0.000000 0.463797 0.633154 Cs\n0.500000 0.810708 0.470228 Cs\n0.000000 0.189292 0.970228 Cs\n0.500000 0.468608 0.417659 Sm\n0.500000 0.032172 0.583953 Sm\n0.000000 0.967828 0.083953 Sm\n0.000000 0.531392 0.917659 Sm\n0.000000 0.249991 0.499937 Sm\n0.500000 0.750009 0.999937 Sm\n0.500000 0.329534 0.816930 Sm\n0.500000 0.172822 0.181877 Sm\n0.000000 0.827178 0.681877 Sm\n0.000000 0.670466 0.316930 Sm\n0.500000 0.656247 0.788316 Sm\n0.500000 0.843981 0.211414 Sm\n0.000000 0.156019 0.711414 Sm\n0.000000 0.343753 0.288316 Sm\n0.500000 0.397916 0.518451 Se\n0.500000 0.097246 0.481060 Se\n0.000000 0.902754 0.981060 Se\n0.000000 0.602084 0.018451 Se\n0.500000 0.301374 0.710754 Se\n0.500000 0.198024 0.289069 Se\n0.000000 0.801976 0.789069 Se\n0.000000 0.698626 0.210754 Se\n0.500000 0.680036 0.680000 Se\n0.500000 0.820205 0.321878 Se\n0.000000 0.179795 0.821878 Se\n0.000000 0.319964 0.180000 Se\n0.500000 0.380124 0.922221 Se\n0.500000 0.118924 0.076882 Se\n0.000000 0.881076 0.576882 Se\n0.000000 0.619876 0.422221 Se\n0.500000 0.505331 0.303894 Se\n0.500000 0.994649 0.696435 Se\n0.000000 0.005351 0.196435 Se\n0.000000 0.494669 0.803894 Se\n0.500000 0.679461 0.896756 Se\n0.500000 0.818942 0.103509 Se\n0.000000 0.181058 0.603509 Se\n0.000000 0.320539 0.396756 Se\n",
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{
"id": "mp-684020",
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"structure_string": "Ce24 C12 I34\n1.0\n6.279430 9.922820 0.000000\n-6.279430 9.922820 0.000000\n0.000000 0.080578 19.270046\nCe C I\n24 12 34\ndirect\n0.072889 0.019796 0.154651 Ce\n0.573671 0.098267 0.884478 Ce\n0.701824 0.285740 0.978021 Ce\n0.098267 0.573671 0.384478 Ce\n0.019796 0.072889 0.654651 Ce\n0.357337 0.356873 0.049117 Ce\n0.927111 0.980204 0.845349 Ce\n0.643127 0.642663 0.450883 Ce\n0.545385 0.536018 0.126873 Ce\n0.454615 0.463982 0.873127 Ce\n0.356873 0.357337 0.549117 Ce\n0.285740 0.701824 0.478021 Ce\n0.901733 0.426329 0.615522 Ce\n0.536018 0.545385 0.626873 Ce\n0.714260 0.298176 0.521979 Ce\n0.806037 0.338275 0.787596 Ce\n0.426329 0.901733 0.115522 Ce\n0.980204 0.927111 0.345349 Ce\n0.642663 0.643127 0.950883 Ce\n0.463982 0.454615 0.373127 Ce\n0.661725 0.193963 0.712404 Ce\n0.193963 0.661725 0.212404 Ce\n0.338275 0.806037 0.287596 Ce\n0.298176 0.714260 0.021979 Ce\n0.278074 0.633036 0.348943 C\n0.533651 0.533453 0.988453 C\n0.165003 0.744734 0.346462 C\n0.255266 0.834997 0.153538 C\n0.533453 0.533651 0.488453 C\n0.466547 0.466349 0.511547 C\n0.633036 0.278074 0.848943 C\n0.366964 0.721926 0.151057 C\n0.834997 0.255266 0.653538 C\n0.721926 0.366964 0.651057 C\n0.466349 0.466547 0.011547 C\n0.744734 0.165003 0.846462 C\n0.395733 0.900425 0.442366 I\n0.793262 0.813690 0.899292 I\n0.910519 0.398702 0.448240 I\n0.398702 0.910519 0.948240 I\n0.284263 0.806086 0.639963 I\n0.115162 0.098857 0.304761 I\n0.604267 0.099575 0.557634 I\n0.308908 0.286366 0.396987 I\n0.884838 0.901143 0.695239 I\n0.971600 0.501328 0.756418 I\n0.423663 0.372578 0.208910 I\n0.186310 0.206738 0.600708 I\n0.806086 0.284263 0.139963 I\n0.713634 0.691092 0.103013 I\n0.089481 0.601298 0.551760 I\n0.028400 0.498672 0.243582 I\n0.691092 0.713634 0.603013 I\n0.715737 0.193914 0.360037 I\n0.286366 0.308908 0.896987 I\n0.627422 0.576337 0.291090 I\n0.098857 0.115162 0.804761 I\n0.206738 0.186310 0.100708 I\n0.601298 0.089481 0.051760 I\n0.498672 0.028400 0.743582 I\n0.813690 0.793262 0.399292 I\n0.099575 0.604267 0.057634 I\n0.501328 0.971600 0.256418 I\n0.576337 0.627422 0.791090 I\n0.372578 0.423663 0.708910 I\n0.900425 0.395733 0.942366 I\n0.901143 0.884838 0.195239 I\n0.193914 0.715737 0.860037 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n",
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{
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"structure_string": "In2 Ge2 Cl6\n1.0\n6.759784 -3.944644 0.000000\n6.759784 3.944644 0.000000\n4.457903 0.000000 6.432884\nIn Ge Cl\n2 2 6\ndirect\n0.710151 0.710151 0.710151 In\n0.210151 0.210151 0.210151 In\n0.013147 0.013147 0.013147 Ge\n0.513147 0.513147 0.513147 Ge\n0.806805 0.132369 0.309029 Cl\n0.132369 0.309029 0.806805 Cl\n0.309029 0.806805 0.132369 Cl\n0.809029 0.632369 0.306805 Cl\n0.306805 0.809029 0.632369 Cl\n0.632369 0.306805 0.809029 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Cl"
],
"chemical_system": "Cl-Ge-In",
"density": 2.844327916870299,
"density_atomic": 0.029148999358290906,
"volume": 343.0649497460598,
"volume_molar": 20.659854171930984,
"formula_full": "In2 Ge2 Cl6",
"formula_reduced": "InGeCl3",
"formula_anonymous": "ABC3",
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"band_gap": 3.2685,
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"updated_at": "2021-11-28T01:34:34.495000Z",
"spacegroup": 161
},
{
"id": "mp-628773",
"created_at": "2022-09-04T14:46:39.587665Z",
"structure_string": "Sn2 Se2\n1.0\n2.000824 -5.599239 0.000000\n2.000824 5.599239 0.000000\n0.000000 0.000000 6.125123\nSn Se\n2 2\ndirect\n0.161011 0.838989 0.250000 Sn\n0.838989 0.161011 0.750000 Sn\n0.831372 0.168628 0.250000 Se\n0.168628 0.831372 0.750000 Se\n",
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"formula_full": "Sn2 Se2",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:48.986000Z",
"spacegroup": 63
},
{
"id": "mp-542662",
"created_at": "2022-09-04T14:44:10.641772Z",
"structure_string": "Ga8 Te8 Cl28\n1.0\n11.412309 0.000000 0.000000\n0.000000 9.626952 0.000000\n0.000000 1.037106 13.741788\nGa Te Cl\n8 8 28\ndirect\n0.581833 0.260020 0.157790 Ga\n0.081833 0.739980 0.342210 Ga\n0.418167 0.739980 0.842210 Ga\n0.918167 0.260020 0.657790 Ga\n0.679550 0.877826 0.204614 Ga\n0.179550 0.122174 0.295386 Ga\n0.320450 0.122174 0.795386 Ga\n0.820450 0.877826 0.704614 Ga\n0.845248 0.565517 0.964766 Te\n0.345248 0.434483 0.535234 Te\n0.154752 0.434483 0.035234 Te\n0.654752 0.565517 0.464766 Te\n0.935293 0.324593 0.050154 Te\n0.435293 0.675407 0.449846 Te\n0.064707 0.675407 0.949846 Te\n0.564707 0.324593 0.550154 Te\n0.421610 0.364342 0.194205 Cl\n0.921610 0.635658 0.305795 Cl\n0.578390 0.635658 0.805795 Cl\n0.078390 0.364342 0.694205 Cl\n0.646196 0.318431 0.009161 Cl\n0.146196 0.681569 0.490839 Cl\n0.353804 0.681569 0.990839 Cl\n0.853804 0.318431 0.509161 Cl\n0.721829 0.271165 0.262917 Cl\n0.221829 0.728835 0.237083 Cl\n0.278171 0.728835 0.737083 Cl\n0.778171 0.271165 0.762917 Cl\n0.527797 0.027427 0.146703 Cl\n0.027797 0.972573 0.353297 Cl\n0.472203 0.972573 0.853297 Cl\n0.972203 0.027427 0.646703 Cl\n0.669233 0.887758 0.363993 Cl\n0.169233 0.112242 0.136007 Cl\n0.330767 0.112242 0.636007 Cl\n0.830767 0.887758 0.863993 Cl\n0.836598 0.957249 0.132369 Cl\n0.336598 0.042751 0.367631 Cl\n0.163402 0.042751 0.867631 Cl\n0.663402 0.957249 0.632369 Cl\n0.622726 0.676262 0.163041 Cl\n0.122726 0.323738 0.336959 Cl\n0.377274 0.323738 0.836959 Cl\n0.877274 0.676262 0.663041 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Ga-Te",
"density": 2.828074654748858,
"density_atomic": 0.029143862129079906,
"volume": 1509.7518580454907,
"volume_molar": 20.663495913230644,
"formula_full": "Ga8 Te8 Cl28",
"formula_reduced": "Ga2Te2Cl7",
"formula_anonymous": "A2B2C7",
"energy": -157.95283161,
"energy_per_atom": -3.5898370820454546,
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"updated_at": "2021-11-28T01:36:29.977000Z",
"spacegroup": 14
},
{
"id": "mp-11267",
"created_at": "2022-09-04T14:39:12.634534Z",
"structure_string": "Ba1 Hg2\n1.0\n2.614843 -4.529040 0.000000\n2.614843 4.529040 0.000000\n0.000000 0.000000 4.346182\nBa Hg\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
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"elements": [
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],
"chemical_system": "Ba-Hg",
"density": 8.686618959940219,
"density_atomic": 0.02914282012489497,
"volume": 102.94130722912706,
"volume_molar": 20.664234738406957,
"formula_full": "Ba1 Hg2",
"formula_reduced": "BaHg2",
"formula_anonymous": "AB2",
"energy": -4.04367412,
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"updated_at": "2021-11-28T01:34:36.135000Z",
"spacegroup": 191
}
]
}