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{
"id": "mp-1203848",
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"structure_string": "La4 H12 C4 S4 O28\n1.0\n7.107629 0.000000 0.000000\n0.000000 7.107629 0.000000\n0.000000 0.000000 11.996697\nLa H C S O\n4 12 4 4 28\ndirect\n0.393194 0.860421 0.507306 La\n0.606806 0.139579 0.007306 La\n0.860421 0.606806 0.757306 La\n0.139579 0.393194 0.257306 La\n0.467548 0.335796 0.552136 H\n0.532452 0.664204 0.052136 H\n0.335796 0.532452 0.802136 H\n0.664204 0.467548 0.302136 H\n0.121506 0.038467 0.689496 H\n0.878494 0.961534 0.189496 H\n0.038467 0.878494 0.939496 H\n0.961534 0.121506 0.439496 H\n0.323385 0.092421 0.732614 H\n0.676615 0.907579 0.232614 H\n0.092421 0.676615 0.982614 H\n0.907579 0.323385 0.482614 H\n0.396009 0.346005 0.470875 C\n0.603991 0.653995 0.970875 C\n0.346005 0.603991 0.720875 C\n0.653995 0.396009 0.220875 C\n0.253278 0.887384 0.201733 S\n0.746722 0.112616 0.701733 S\n0.887384 0.746722 0.451733 S\n0.112616 0.253278 0.951733 S\n0.377900 0.957706 0.112154 O\n0.622100 0.042294 0.612154 O\n0.957706 0.622100 0.362154 O\n0.042294 0.377900 0.862154 O\n0.113918 0.038165 0.230397 O\n0.886082 0.961835 0.730397 O\n0.038165 0.886082 0.480397 O\n0.961835 0.113918 0.980397 O\n0.357953 0.194935 0.418752 O\n0.642047 0.805065 0.918752 O\n0.194935 0.642047 0.668752 O\n0.805065 0.357953 0.168752 O\n0.716510 0.845952 0.411448 O\n0.283490 0.154048 0.911448 O\n0.845952 0.283490 0.661448 O\n0.154048 0.716510 0.161448 O\n0.367330 0.837090 0.301219 O\n0.632670 0.162910 0.801219 O\n0.837090 0.632670 0.551219 O\n0.162910 0.367330 0.051219 O\n0.354346 0.507773 0.432120 O\n0.645654 0.492227 0.932120 O\n0.507773 0.645654 0.682120 O\n0.492227 0.354346 0.182120 O\n0.253306 0.056332 0.665601 O\n0.746694 0.943668 0.165601 O\n0.056332 0.746694 0.915601 O\n0.943668 0.253306 0.415601 O\n",
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"spacegroup": 78
},
{
"id": "mp-631403",
"created_at": "2022-09-04T14:39:29.283330Z",
"structure_string": "Cd1 P1 Os2\n1.0\n0.000000 3.155848 3.155848\n3.155848 0.000000 3.155848\n3.155848 3.155848 0.000000\nCd P Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 P\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
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"density": 13.838004744433551,
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"formula_full": "Cd1 P1 Os2",
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"formula_anonymous": "ABC2",
"energy": -25.28497687,
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"updated_at": "2021-11-28T01:34:30.250000Z",
"spacegroup": 216
},
{
"id": "mp-557574",
"created_at": "2022-09-04T14:39:29.279605Z",
"structure_string": "Cu4 Hg2 Ge2 S8\n1.0\n6.365430 0.000000 0.000000\n0.000000 6.584500 0.000000\n0.000000 0.000000 7.799343\nCu Hg Ge S\n4 2 2 8\ndirect\n0.022209 0.167462 0.250564 Cu\n0.522209 0.832538 0.249436 Cu\n0.022209 0.167462 0.749436 Cu\n0.522209 0.832538 0.750564 Cu\n0.526115 0.349859 0.000000 Hg\n0.026115 0.650141 0.500000 Hg\n0.017951 0.673644 0.000000 Ge\n0.517951 0.326356 0.500000 Ge\n0.383748 0.158083 0.729763 S\n0.883748 0.841917 0.229763 S\n0.383748 0.158083 0.270237 S\n0.931472 0.336829 0.000000 S\n0.431472 0.663171 0.500000 S\n0.874546 0.285927 0.500000 S\n0.374546 0.714073 0.000000 S\n0.883748 0.841917 0.770237 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Ge-Hg-S",
"density": 5.370106443893239,
"density_atomic": 0.048945347230868984,
"volume": 326.89521895779046,
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"formula_full": "Cu4 Hg2 Ge2 S8",
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"updated_at": "2021-11-28T01:34:39.184000Z",
"spacegroup": 31
},
{
"id": "mp-1187939",
"created_at": "2022-09-04T14:39:29.278575Z",
"structure_string": "Zn1 Sn1 Rh2\n1.0\n0.000000 3.141582 3.141582\n3.141582 0.000000 3.141582\n3.141582 3.141582 0.000000\nZn Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 10.441443714677648,
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"volume": 62.011922482438784,
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"formula_full": "Zn1 Sn1 Rh2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:28.532000Z",
"spacegroup": 225
},
{
"id": "mp-1198809",
"created_at": "2022-09-04T14:39:29.265712Z",
"structure_string": "Cu8 C4 O20\n1.0\n8.940872 0.000000 0.000000\n0.000000 2.990539 0.000000\n0.000000 2.216540 12.642389\nCu C O\n8 4 20\ndirect\n0.509726 0.018483 0.720538 Cu\n0.009726 0.981517 0.779462 Cu\n0.490274 0.981517 0.279462 Cu\n0.990274 0.018483 0.220538 Cu\n0.741460 0.405360 0.879461 Cu\n0.241460 0.594640 0.620539 Cu\n0.258540 0.594640 0.120539 Cu\n0.758540 0.405360 0.379461 Cu\n0.782924 0.367838 0.628865 C\n0.282924 0.632162 0.871135 C\n0.217076 0.632162 0.371135 C\n0.717076 0.367838 0.128865 C\n0.638143 0.444024 0.634454 O\n0.138143 0.555976 0.865546 O\n0.361857 0.555976 0.365546 O\n0.861857 0.444024 0.134454 O\n0.857267 0.395282 0.717157 O\n0.357267 0.604718 0.782843 O\n0.142733 0.604718 0.282843 O\n0.642733 0.395282 0.217157 O\n0.845302 0.288039 0.547698 O\n0.345302 0.711961 0.952302 O\n0.154698 0.711961 0.452302 O\n0.654698 0.288039 0.047698 O\n0.616319 0.931538 0.847125 O\n0.116319 0.068462 0.652875 O\n0.383681 0.068462 0.152875 O\n0.883681 0.931538 0.347125 O\n0.874422 0.889714 0.897032 O\n0.374422 0.110286 0.602968 O\n0.125578 0.110286 0.102968 O\n0.625578 0.889714 0.397032 O\n",
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],
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"volume": 338.03253096759465,
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"formula_full": "Cu8 C4 O20",
"formula_reduced": "Cu2CO5",
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"energy": -203.33480227,
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"spacegroup": 14
},
{
"id": "mp-2186",
"created_at": "2022-09-04T14:39:29.263579Z",
"structure_string": "Np1 As1\n1.0\n0.000000 2.910123 2.910123\n2.910123 0.000000 2.910123\n2.910123 2.910123 0.000000\nNp As\n1 1\ndirect\n0.500000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 As\n",
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"updated_at": "2021-11-28T01:34:39.730000Z",
"spacegroup": 225
},
{
"id": "mp-1176297",
"created_at": "2022-09-04T14:39:29.262812Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.842686 5.221610 0.000000\n-2.842686 5.221610 0.000000\n0.000000 1.247218 9.557270\nLi Mn Co O\n9 2 5 16\ndirect\n0.129124 0.129124 0.743052 Li\n0.374796 0.374796 0.260698 Li\n0.625204 0.625204 0.739302 Li\n0.623674 0.122816 0.747594 Li\n0.877184 0.376326 0.252406 Li\n0.122816 0.623674 0.747594 Li\n0.376326 0.877184 0.252406 Li\n0.870876 0.870876 0.256948 Li\n0.500000 0.500000 0.500000 Li\n0.750078 0.249922 0.000000 Mn\n0.249922 0.750078 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.249729 0.249729 0.000751 Co\n0.750271 0.750271 0.999249 Co\n0.000000 0.000000 0.500000 Co\n0.947447 0.947447 0.879260 O\n0.199608 0.199608 0.382160 O\n0.448224 0.448224 0.878160 O\n0.448260 0.950430 0.884646 O\n0.685012 0.154547 0.399555 O\n0.950430 0.448260 0.884646 O\n0.154547 0.685012 0.399555 O\n0.696407 0.696407 0.390836 O\n0.303593 0.303593 0.609164 O\n0.551776 0.551776 0.121840 O\n0.800392 0.800392 0.617840 O\n0.845453 0.314988 0.600445 O\n0.049570 0.551740 0.115354 O\n0.314988 0.845453 0.600445 O\n0.551740 0.049570 0.115354 O\n0.052553 0.052553 0.120740 O\n",
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{
"id": "mp-1200272",
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"structure_string": "Li2 Yb2 Si12 H108 C36 N6\n1.0\n9.345849 0.000000 0.000000\n-2.621926 12.000159 0.000000\n-1.672024 -2.335899 16.922864\nLi Yb Si H C N\n2 2 12 108 36 6\ndirect\n0.324576 0.351921 0.292760 Li\n0.675424 0.648079 0.707240 Li\n0.265065 0.110947 0.251221 Yb\n0.734935 0.889053 0.748779 Yb\n0.351204 0.859769 0.174817 Si\n0.648796 0.140231 0.825183 Si\n0.081711 0.834934 0.260553 Si\n0.918289 0.165066 0.739447 Si\n0.525904 0.361352 0.185981 Si\n0.474096 0.638648 0.814019 Si\n0.217267 0.254126 0.106570 Si\n0.782733 0.745874 0.893430 Si\n0.361335 0.201152 0.439555 Si\n0.638665 0.798848 0.560445 Si\n0.115336 0.310633 0.395679 Si\n0.884664 0.689367 0.604321 Si\n0.233716 0.834192 0.033314 H\n0.766284 0.165808 0.966686 H\n0.371992 0.756145 0.044849 H\n0.628008 0.243855 0.955151 H\n0.194447 0.704292 0.072011 H\n0.805553 0.295708 0.927989 H\n0.361927 0.680624 0.233291 H\n0.638073 0.319376 0.766709 H\n0.527731 0.735222 0.194944 H\n0.472269 0.264778 0.805056 H\n0.493832 0.797067 0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 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