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{
"id": "oqmd-37000",
"created_at": "2022-09-04T15:51:32.042735Z",
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"structure_string": "K4 H8 Au4 C16 N16 O4\n1.0\n6.541153 0.000000 0.000000\n0.000000 6.985642 0.000000\n0.000000 0.000000 17.306194\nAu C H K N O\n4 16 8 4 16 4\ndirect\n0.240811 0.928235 0.239010 Au\n0.759189 0.428236 0.260989 Au\n0.259190 0.071764 0.739011 Au\n0.740810 0.571764 0.760989 Au\n0.353028 0.029438 0.139378 C\n0.868737 0.332688 0.159929 C\n0.983613 0.852665 0.183579 C\n0.500001 0.500829 0.206738 C\n0.499999 0.000829 0.293263 C\n0.016387 0.352665 0.316421 C\n0.131263 0.832688 0.340071 C\n0.646972 0.529437 0.360622 C\n0.146973 0.970562 0.639378 C\n0.631263 0.667312 0.659930 C\n0.516388 0.147335 0.683580 C\n0.000000 0.499171 0.706738 C\n0.000000 0.999171 0.793262 C\n0.483612 0.647335 0.816420 C\n0.368736 0.167312 0.840070 C\n0.853027 0.470562 0.860622 C\n0.227547 0.917166 0.008266 H\n0.687344 0.691100 0.068961 H\n0.312656 0.191101 0.431039 H\n0.772453 0.417166 0.491733 H\n0.272454 0.082834 0.508267 H\n0.812656 0.308899 0.568961 H\n0.187343 0.808899 0.931039 H\n0.727546 0.582834 0.991733 H\n0.261925 0.461283 0.017582 K\n0.738075 0.961283 0.482419 K\n0.238076 0.538716 0.517582 K\n0.761924 0.038717 0.982418 K\n0.415425 0.085946 0.080337 N\n0.928738 0.279867 0.100103 N\n0.839785 0.802277 0.149267 N\n0.350082 0.544687 0.174542 N\n0.649918 0.044687 0.325459 N\n0.160215 0.302277 0.350733 N\n0.071261 0.779867 0.399897 N\n0.584574 0.585946 0.419663 N\n0.084575 0.914053 0.580337 N\n0.571262 0.720133 0.600104 N\n0.660215 0.197723 0.649268 N\n0.149919 0.455312 0.674542 N\n0.850081 0.955312 0.825458 N\n0.339784 0.697723 0.850732 N\n0.428738 0.220133 0.899896 N\n0.915424 0.414054 0.919663 N\n0.625095 0.660584 0.018408 O\n0.374905 0.160584 0.481592 O\n0.874905 0.339416 0.518409 O\n0.125094 0.839416 0.981591 O\n",
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"formula_full": "K4 H8 Au4 C16 N16 O4",
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{
"id": "oqmd-1493360",
"created_at": "2022-09-04T15:53:53.941802Z",
"updated_at": "2022-09-04T15:53:53.941827Z",
"structure_string": "Rb2 Cr2 Cu2 Te2 Se2 S2\n1.0\n9.302019 0.000000 0.000000\n0.000000 3.798372 0.000000\n-4.163013 0.000000 8.573954\nCr Cu Rb S Se Te\n2 2 2 2 2 2\ndirect\n0.204106 0.250000 0.167374 Cr\n0.795894 0.750000 0.832626 Cr\n0.422150 0.750000 0.398716 Cu\n0.577850 0.250000 0.601284 Cu\n0.715170 0.250000 0.278860 Rb\n0.284830 0.750000 0.721140 Rb\n0.298454 0.250000 0.439661 S\n0.701546 0.750000 0.560339 S\n0.363278 0.750000 0.127830 Se\n0.636722 0.250000 0.872170 Se\n0.982486 0.750000 0.150368 Te\n0.017514 0.250000 0.849632 Te\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.819648733328872,
"density_atomic": 0.03961187307362421,
"volume": 302.93947417473345,
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"formula_full": "Rb2 Cr2 Cu2 Te2 Se2 S2",
"formula_reduced": "RbCrCuTeSeS",
"formula_anonymous": "ABCDEF",
"formation_energy": -0.6281904828911143,
"spacegroup": 11
},
{
"id": "oqmd-1510584",
"created_at": "2022-09-04T15:53:48.912374Z",
"updated_at": "2022-09-04T15:53:48.912402Z",
"structure_string": "Ce2 Pr1 Si2 Ge2 Pd2 Rh2\n1.0\n-2.057785 2.144200 12.658245\n2.057785 -2.144200 12.658245\n2.057785 2.144200 -12.658245\nCe Ge Pd Pr Rh Si\n2 2 2 1 2 2\ndirect\n0.648108 0.148108 0.500000 Ce\n0.351892 0.851892 0.500000 Ce\n0.450412 0.450412 0.000000 Ge\n0.549588 0.549588 0.000000 Ge\n0.897131 0.397131 0.500000 Pd\n0.102869 0.602869 0.500000 Pd\n0.000000 0.000000 0.000000 Pr\n0.249985 0.249985 0.000000 Rh\n0.750015 0.750015 0.000000 Rh\n0.799483 0.299483 0.500000 Si\n0.200517 0.700517 0.500000 Si\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.04923726350372267,
"volume": 223.40802914784908,
"volume_molar": 12.230859985841184,
"formula_full": "Ce2 Pr1 Si2 Ge2 Pd2 Rh2",
"formula_reduced": "Ce2PrSi2Ge2(PdRh)2",
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{
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"created_at": "2022-09-04T15:53:48.773758Z",
"updated_at": "2022-09-04T15:53:48.773783Z",
"structure_string": "Ce2 Nd1 Si2 Ge2 Pd2 Rh2\n1.0\n-2.085160 2.140538 12.586665\n2.085160 -2.140538 12.586665\n2.085160 2.140538 -12.586665\nCe Ge Nd Pd Rh Si\n2 2 1 2 2 2\ndirect\n0.646454 0.146454 0.500000 Ce\n0.353546 0.853546 0.500000 Ce\n0.803109 0.303109 0.500000 Ge\n0.196891 0.696891 0.500000 Ge\n0.000000 0.000000 0.000000 Nd\n0.905429 0.405429 0.500000 Pd\n0.094571 0.594571 0.500000 Pd\n0.250097 0.250097 0.000000 Rh\n0.749903 0.749903 0.000000 Rh\n0.452680 0.452680 0.000000 Si\n0.547320 0.547320 0.000000 Si\n",
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"formula_full": "Ce2 Nd1 Si2 Ge2 Pd2 Rh2",
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{
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"created_at": "2022-09-04T15:53:46.114084Z",
"updated_at": "2022-09-04T15:53:46.114108Z",
"structure_string": "Nd2 Sm2 C2 I1 Br2 Cl2\n1.0\n9.647155 -1.959427 0.000000\n9.647155 1.959427 0.000000\n-2.277462 0.000000 8.148894\nBr C Cl I Nd Sm\n2 2 2 1 2 2\ndirect\n0.166018 0.166018 0.338543 Br\n0.833982 0.833982 0.661457 Br\n0.462045 0.462045 0.475927 C\n0.537955 0.537955 0.524073 C\n0.843390 0.843390 0.152390 Cl\n0.156610 0.156610 0.847610 Cl\n0.500000 0.500000 0.000000 I\n0.340958 0.340958 0.392593 Nd\n0.659042 0.659042 0.607407 Nd\n0.998445 0.998445 0.308014 Sm\n0.001555 0.001555 0.691986 Sm\n",
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"elements": [
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],
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"volume": 308.0753912711074,
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"formula_full": "Nd2 Sm2 C2 I1 Br2 Cl2",
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{
"id": "oqmd-1492450",
"created_at": "2022-09-04T15:53:45.605859Z",
"updated_at": "2022-09-04T15:53:45.605894Z",
"structure_string": "La1 Pr2 Si2 Ge2 Pd2 Rh2\n1.0\n-2.089665 2.146271 12.542538\n2.089665 -2.146271 12.542538\n2.089665 2.146271 -12.542538\nGe La Pd Pr Rh Si\n2 1 2 2 2 2\ndirect\n0.196834 0.196834 0.000000 Ge\n0.803166 0.803166 0.000000 Ge\n0.000000 0.500000 0.500000 La\n0.095690 0.095690 0.000000 Pd\n0.904310 0.904310 0.000000 Pd\n0.353568 0.353568 0.000000 Pr\n0.646432 0.646432 0.000000 Pr\n0.750163 0.250163 0.500000 Rh\n0.249837 0.749837 0.500000 Rh\n0.548288 0.048288 0.500000 Si\n0.451712 0.951712 0.500000 Si\n",
"nsites": 11,
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"formula_full": "La1 Pr2 Si2 Ge2 Pd2 Rh2",
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{
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"created_at": "2022-09-04T15:53:46.197951Z",
"updated_at": "2022-09-04T15:53:46.197991Z",
"structure_string": "Nd2 Sm2 C2 I1 Br2 Cl2\n1.0\n9.630947 -1.974127 0.000000\n9.630947 1.974127 0.000000\n-2.250839 0.000000 8.273421\nBr C Cl I Nd Sm\n2 2 2 1 2 2\ndirect\n0.168884 0.168884 0.350200 Br\n0.831116 0.831116 0.649800 Br\n0.462248 0.462248 0.476249 C\n0.537752 0.537752 0.523751 C\n0.840250 0.840250 0.164335 Cl\n0.159750 0.159750 0.835665 Cl\n0.500000 0.500000 0.000000 I\n0.999228 0.999228 0.307068 Nd\n0.000772 0.000772 0.692932 Nd\n0.342990 0.342990 0.395144 Sm\n0.657010 0.657010 0.604856 Sm\n",
"nsites": 11,
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"elements": [
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],
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"volume": 314.6003498657509,
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"formula_full": "Nd2 Sm2 C2 I1 Br2 Cl2",
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{
"id": "oqmd-1499402",
"created_at": "2022-09-04T15:53:46.411427Z",
"updated_at": "2022-09-04T15:53:46.411442Z",
"structure_string": "Nd2 Sm2 C2 I2 Br2 Cl1\n1.0\n10.000681 -1.967791 0.000000\n10.000681 1.967791 0.000000\n-1.926239 0.000000 7.969590\nBr C Cl I Nd Sm\n2 2 1 2 2 2\ndirect\n0.842314 0.842314 0.136631 Br\n0.157686 0.157686 0.863369 Br\n0.464021 0.464021 0.477508 C\n0.535979 0.535979 0.522492 C\n0.500000 0.500000 0.000000 Cl\n0.168164 0.168164 0.312825 I\n0.831836 0.831836 0.687175 I\n0.998987 0.998987 0.292718 Nd\n0.001013 0.001013 0.707282 Nd\n0.349396 0.349396 0.401853 Sm\n0.650604 0.650604 0.598147 Sm\n",
"nsites": 11,
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"elements": [
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"formula_full": "Nd2 Sm2 C2 I2 Br2 Cl1",
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{
"id": "oqmd-1510739",
"created_at": "2022-09-04T15:53:48.934244Z",
"updated_at": "2022-09-04T15:53:48.934271Z",
"structure_string": "Ce1 Nd2 Si2 Ge2 Pd2 Rh2\n1.0\n-2.082635 2.138297 12.512616\n2.082635 -2.138297 12.512616\n2.082635 2.138297 -12.512616\nCe Ge Nd Pd Rh Si\n1 2 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.803353 0.303353 0.500000 Ge\n0.196647 0.696647 0.500000 Ge\n0.646761 0.146761 0.500000 Nd\n0.353239 0.853239 0.500000 Nd\n0.904278 0.404278 0.500000 Pd\n0.095722 0.595722 0.500000 Pd\n0.250099 0.250099 0.000000 Rh\n0.749901 0.749901 0.000000 Rh\n0.451798 0.451798 0.000000 Si\n0.548202 0.548202 0.000000 Si\n",
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],
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"volume": 222.8893395659478,
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"formula_full": "Ce1 Nd2 Si2 Ge2 Pd2 Rh2",
"formula_reduced": "CeNd2Si2Ge2(PdRh)2",
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"spacegroup": 71
},
{
"id": "oqmd-1499669",
"created_at": "2022-09-04T15:53:25.529081Z",
"updated_at": "2022-09-04T15:53:25.529117Z",
"structure_string": "Pr2 Ho2 C1 I2 Br2 Cl1\n1.0\n9.215671 -1.941909 0.000000\n9.215671 1.941909 0.000000\n-1.705378 0.000000 8.081229\nBr C Cl Ho I Pr\n2 1 1 2 2 2\ndirect\n0.836508 0.836508 0.195104 Br\n0.163492 0.163492 0.804896 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.997989 0.997989 0.200549 Ho\n0.002011 0.002011 0.799451 Ho\n0.161978 0.161978 0.368911 I\n0.838022 0.838022 0.631089 I\n0.640455 0.640455 0.066792 Pr\n0.359545 0.359545 0.933208 Pr\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.034572975158658314,
"volume": 289.24325876234695,
"volume_molar": 17.41863618147957,
"formula_full": "Pr2 Ho2 C1 I2 Br2 Cl1",
"formula_reduced": "Pr2Ho2CI2Br2Cl",
"formula_anonymous": "ABC2D2E2F2",
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"spacegroup": 12
},
{
"id": "oqmd-1512676",
"created_at": "2022-09-04T15:54:05.988922Z",
"updated_at": "2022-09-04T15:54:05.988946Z",
"structure_string": "Cs2 Rb2 Si2 Se2 S2 O2\n1.0\n6.544273 -3.542115 0.000000\n6.544273 3.542115 0.000000\n-6.022784 0.000000 7.908687\nCs O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.655683 0.655683 0.300475 Cs\n0.344317 0.344317 0.699525 Cs\n0.373450 0.373450 0.149157 O\n0.626550 0.626550 0.850843 O\n0.890582 0.890582 0.128015 Rb\n0.109418 0.109418 0.871985 Rb\n0.189982 0.189982 0.256139 S\n0.810018 0.810018 0.743861 S\n0.746567 0.253433 0.500000 Se\n0.253433 0.746567 0.500000 Se\n0.370413 0.370413 0.307416 Si\n0.629587 0.629587 0.692584 Si\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cs-O-Rb-S-Se-Si",
"density": 3.382919470796283,
"density_atomic": 0.03272825101150733,
"volume": 366.6557065875831,
"volume_molar": 18.400435629397375,
"formula_full": "Cs2 Rb2 Si2 Se2 S2 O2",
"formula_reduced": "CsRbSiSeSO",
"formula_anonymous": "ABCDEF",
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"spacegroup": 12
},
{
"id": "oqmd-1499512",
"created_at": "2022-09-04T15:53:25.423555Z",
"updated_at": "2022-09-04T15:53:25.423576Z",
"structure_string": "Pr2 Sc2 C1 I2 Br1 Cl2\n1.0\n9.140736 -1.919048 0.000000\n9.140736 1.919048 0.000000\n-1.709583 0.000000 8.424329\nBr C Cl I Pr Sc\n1 1 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 C\n0.835465 0.835465 0.121928 Cl\n0.164535 0.164535 0.878072 Cl\n0.174488 0.174488 0.315328 I\n0.825512 0.825512 0.684672 I\n0.996710 0.996710 0.205308 Pr\n0.003290 0.003290 0.794692 Pr\n0.625694 0.625694 0.056202 Sc\n0.374306 0.374306 0.943798 Sc\n",
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"elements": [
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],
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"density": 4.429345698626699,
"density_atomic": 0.033835116915478816,
"volume": 295.55092198972784,
"volume_molar": 17.798492539699204,
"formula_full": "Pr2 Sc2 C1 I2 Br1 Cl2",
"formula_reduced": "Pr2Sc2CI2BrCl2",
"formula_anonymous": "ABC2D2E2F2",
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"spacegroup": 12
}
]
}