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{
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"structure_string": "Cs2 Rb2 Ge2 Se2 S2 O2\n1.0\n6.959969 0.000000 0.000000\n3.224327 6.593212 0.000000\n0.250855 3.054275 7.726891\nCs Ge O Rb S Se\n2 2 2 2 2 2\ndirect\n0.240174 0.260603 0.140248 Cs\n0.759826 0.739397 0.859752 Cs\n0.560505 0.570359 0.306416 Ge\n0.439495 0.429641 0.693584 Ge\n0.826070 0.513161 0.281581 O\n0.173930 0.486839 0.718419 O\n0.930794 0.806198 0.366891 Rb\n0.069206 0.193802 0.633109 Rb\n0.544430 0.257248 0.488082 S\n0.455570 0.742752 0.511918 S\n0.286887 0.775505 0.071091 Se\n0.713113 0.224495 0.928909 Se\n",
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{
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{
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"structure_string": "Dy2 Y2 Tm2 Lu1 Ni2 Te2\n1.0\n-1.912224 7.765014 4.766679\n1.912224 -7.765014 4.766679\n1.912224 7.765014 -4.766679\nDy Lu Ni Te Tm Y\n2 1 2 2 2 2\ndirect\n0.411577 0.096267 0.315310 Dy\n0.780957 0.096267 0.684690 Dy\n0.476724 0.476724 0.000000 Lu\n0.642055 0.404579 0.237475 Ni\n0.167104 0.404579 0.762525 Ni\n0.142161 0.142161 0.000000 Te\n0.740743 0.240743 0.500000 Te\n0.100651 0.746976 0.353675 Tm\n0.393301 0.746976 0.646325 Tm\n0.026681 0.895425 0.131256 Y\n0.764170 0.895425 0.868744 Y\n",
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{
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"created_at": "2022-09-04T15:51:44.168370Z",
"updated_at": "2022-09-04T15:51:44.168397Z",
"structure_string": "Cu4 H24 Se8 N4 Cl4 O24\n1.0\n8.786224 0.000000 0.000000\n0.000000 11.880107 0.000000\n0.000000 0.000000 7.153354\nCl Cu H N O Se\n4 4 24 4 24 8\ndirect\n0.030426 0.750000 0.062682 Cl\n0.530426 0.750000 0.437318 Cl\n0.469574 0.250000 0.562682 Cl\n0.969574 0.250000 0.937318 Cl\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.422936 0.250000 0.079009 H\n0.549746 0.076620 0.116422 H\n0.549746 0.423380 0.116422 H\n0.260184 0.177569 0.120055 H\n0.260184 0.322431 0.120055 H\n0.847637 0.250000 0.205415 H\n0.347637 0.250000 0.294585 H\n0.760184 0.177569 0.379945 H\n0.760184 0.322431 0.379945 H\n0.049746 0.076620 0.383578 H\n0.049746 0.423380 0.383578 H\n0.922936 0.250000 0.420991 H\n0.077064 0.750000 0.579009 H\n0.950254 0.576620 0.616422 H\n0.950254 0.923380 0.616422 H\n0.239816 0.677569 0.620055 H\n0.239816 0.822431 0.620055 H\n0.652363 0.750000 0.705415 H\n0.152363 0.750000 0.794585 H\n0.739816 0.677569 0.879945 H\n0.739816 0.822431 0.879945 H\n0.450254 0.576620 0.883578 H\n0.450254 0.923380 0.883578 H\n0.577064 0.750000 0.920991 H\n0.321289 0.250000 0.152260 N\n0.821289 0.250000 0.347740 N\n0.178711 0.750000 0.652260 N\n0.678711 0.750000 0.847740 N\n0.606408 0.139077 0.042887 O\n0.606408 0.360923 0.042887 O\n0.212741 0.030746 0.051085 O\n0.212741 0.469254 0.051085 O\n0.461919 0.501027 0.235909 O\n0.461919 0.998973 0.235909 O\n0.961919 0.501027 0.264091 O\n0.961919 0.998973 0.264091 O\n0.712741 0.030746 0.448915 O\n0.712741 0.469254 0.448915 O\n0.106408 0.139077 0.457113 O\n0.106408 0.360923 0.457113 O\n0.893592 0.639077 0.542887 O\n0.893592 0.860923 0.542887 O\n0.287259 0.530746 0.551085 O\n0.287259 0.969254 0.551085 O\n0.038081 0.001027 0.735909 O\n0.038081 0.498973 0.735909 O\n0.538081 0.001027 0.764091 O\n0.538081 0.498973 0.764091 O\n0.787259 0.530746 0.948915 O\n0.787259 0.969254 0.948915 O\n0.393592 0.639077 0.957113 O\n0.393592 0.860923 0.957113 O\n0.308378 0.579645 0.156465 Se\n0.308378 0.920355 0.156465 Se\n0.808378 0.579645 0.343535 Se\n0.808378 0.920355 0.343535 Se\n0.191622 0.079645 0.656465 Se\n0.191622 0.420355 0.656465 Se\n0.691622 0.079645 0.843535 Se\n0.691622 0.420355 0.843535 Se\n",
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{
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"structure_string": "Dy2 Ho2 Er2 S4 N2 O2\n1.0\n7.511892 -1.896141 0.000000\n7.511892 1.896141 0.000000\n-1.608162 0.000000 9.329019\nDy Er Ho N O S\n2 2 2 2 2 4\ndirect\n0.197021 0.197021 0.170884 Dy\n0.802979 0.802979 0.829116 Dy\n0.946956 0.946956 0.237430 Er\n0.053044 0.053044 0.762570 Er\n0.610441 0.610441 0.443862 Ho\n0.389559 0.389559 0.556138 Ho\n0.094462 0.094462 0.304774 N\n0.905538 0.905538 0.695226 N\n0.459534 0.459534 0.360698 O\n0.540466 0.540466 0.639302 O\n0.366011 0.366011 0.031569 S\n0.785257 0.785257 0.349440 S\n0.214743 0.214743 0.650560 S\n0.633989 0.633989 0.968431 S\n",
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{
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"structure_string": "Nd2 Er4 Se2 S2 N2 O2\n1.0\n7.740264 -1.930336 0.000000\n7.740264 1.930336 0.000000\n-1.716290 0.000000 9.609019\nEr N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.944606 0.944606 0.245703 Er\n0.604526 0.604526 0.441538 Er\n0.395474 0.395474 0.558462 Er\n0.055394 0.055394 0.754297 Er\n0.088570 0.088570 0.308303 N\n0.911430 0.911430 0.691697 N\n0.187704 0.187704 0.163837 Nd\n0.812296 0.812296 0.836163 Nd\n0.458474 0.458474 0.365135 O\n0.541526 0.541526 0.634865 O\n0.370903 0.370903 0.043910 S\n0.629097 0.629097 0.956090 S\n0.783590 0.783590 0.357370 Se\n0.216410 0.216410 0.642630 Se\n",
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{
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"structure_string": "Nd2 Dy2 Tm2 S4 N2 O2\n1.0\n7.631401 -1.918200 0.000000\n7.631401 1.918200 0.000000\n-1.634103 0.000000 9.454939\nDy N Nd O S Tm\n2 2 2 2 4 2\ndirect\n0.948074 0.948074 0.229915 Dy\n0.051926 0.051926 0.770085 Dy\n0.095322 0.095322 0.294102 N\n0.904678 0.904678 0.705898 N\n0.614189 0.614189 0.444520 Nd\n0.385811 0.385811 0.555480 Nd\n0.459796 0.459796 0.353695 O\n0.540204 0.540204 0.646305 O\n0.362600 0.362600 0.027209 S\n0.784544 0.784544 0.336106 S\n0.215456 0.215456 0.663894 S\n0.637400 0.637400 0.972791 S\n0.196819 0.196819 0.166516 Tm\n0.803181 0.803181 0.833484 Tm\n",
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{
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"structure_string": "Dy2 Y2 Er1 Lu2 Ni2 Te2\n1.0\n-1.912614 7.729047 4.801649\n1.912614 -7.729047 4.801649\n1.912614 7.729047 -4.801649\nDy Er Lu Ni Te Y\n2 1 2 2 2 2\ndirect\n0.411324 0.097105 0.314219 Dy\n0.782886 0.097105 0.685781 Dy\n0.475446 0.475446 0.000000 Er\n0.103185 0.749036 0.354149 Lu\n0.394887 0.749036 0.645851 Lu\n0.637030 0.402221 0.234808 Ni\n0.167413 0.402221 0.765192 Ni\n0.143327 0.143327 0.000000 Te\n0.738876 0.238876 0.500000 Te\n0.026999 0.895875 0.131123 Y\n0.764752 0.895875 0.868877 Y\n",
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"structure_string": "Zn4 P4 H20 C8 N16 O12\n1.0\n6.696008 -5.283243 0.000000\n6.696008 5.283243 0.000000\n-4.477971 0.000000 9.116386\nC H N O P Zn\n8 20 16 12 4 4\ndirect\n0.015202 0.748979 0.069335 C\n0.797161 0.954820 0.106555 C\n0.045180 0.202839 0.393445 C\n0.251021 0.984798 0.430665 C\n0.748979 0.015202 0.569335 C\n0.954820 0.797161 0.606555 C\n0.202839 0.045180 0.893445 C\n0.984798 0.251021 0.930665 C\n0.211727 0.558326 0.061494 H\n0.078525 0.142405 0.099498 H\n0.908603 0.304522 0.113024 H\n0.138890 0.605241 0.211820 H\n0.315027 0.167256 0.233761 H\n0.832744 0.684973 0.266239 H\n0.394759 0.861110 0.288180 H\n0.695478 0.091397 0.386976 H\n0.857595 0.921475 0.400502 H\n0.441674 0.788273 0.438506 H\n0.558326 0.211727 0.561494 H\n0.142405 0.078525 0.599498 H\n0.304522 0.908603 0.613024 H\n0.605241 0.138890 0.711820 H\n0.167256 0.315027 0.733761 H\n0.684973 0.832744 0.766239 H\n0.861110 0.394759 0.788180 H\n0.091397 0.695478 0.886976 H\n0.921475 0.857595 0.900502 H\n0.788273 0.441674 0.938506 H\n0.987666 0.225133 0.054474 N\n0.688980 0.062088 0.075384 N\n0.128029 0.630114 0.117201 N\n0.909506 0.840595 0.149734 N\n0.159405 0.090494 0.350266 N\n0.369886 0.871971 0.382799 N\n0.937912 0.311020 0.424616 N\n0.774867 0.012334 0.445526 N\n0.225133 0.987666 0.554474 N\n0.062088 0.688980 0.575384 N\n0.630114 0.128029 0.617201 N\n0.840595 0.909506 0.649734 N\n0.090494 0.159405 0.850266 N\n0.871971 0.369886 0.882799 N\n0.311020 0.937912 0.924616 N\n0.012334 0.774867 0.945526 N\n0.704898 0.448223 0.122556 O\n0.375177 0.347929 0.128245 O\n0.537266 0.748410 0.163972 O\n0.251590 0.462734 0.336028 O\n0.652071 0.624823 0.371755 O\n0.551777 0.295102 0.377444 O\n0.448223 0.704898 0.622556 O\n0.347929 0.375177 0.628245 O\n0.748410 0.537266 0.663972 O\n0.462734 0.251590 0.836028 O\n0.624823 0.652071 0.871755 O\n0.295102 0.551777 0.877444 O\n0.679193 0.624767 0.230441 P\n0.375233 0.320807 0.269559 P\n0.624767 0.679193 0.730441 P\n0.320807 0.375233 0.769559 P\n0.558159 0.267681 0.041900 Zn\n0.732319 0.441841 0.458100 Zn\n0.267681 0.558159 0.541900 Zn\n0.441841 0.732319 0.958100 Zn\n",
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{
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"created_at": "2022-09-04T15:55:40.207750Z",
"updated_at": "2022-09-04T15:55:40.207780Z",
"structure_string": "Tb2 Dy2 Er2 S4 N2 O2\n1.0\n7.529834 -1.903061 0.000000\n7.529834 1.903061 0.000000\n-1.555545 0.000000 9.354248\nDy Er N O S Tb\n2 2 2 2 4 2\ndirect\n0.052935 0.052935 0.262378 Dy\n0.947065 0.947065 0.737622 Dy\n0.389951 0.389951 0.055833 Er\n0.610049 0.610049 0.944167 Er\n0.904911 0.904911 0.191845 N\n0.095089 0.095089 0.808155 N\n0.540124 0.540124 0.137544 O\n0.459876 0.459876 0.862456 O\n0.214919 0.214919 0.148530 S\n0.633856 0.633856 0.469734 S\n0.366144 0.366144 0.530266 S\n0.785081 0.785081 0.851470 S\n0.802179 0.802179 0.327495 Tb\n0.197821 0.197821 0.672505 Tb\n",
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{
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"created_at": "2022-09-04T15:54:37.990960Z",
"updated_at": "2022-09-04T15:54:37.990989Z",
"structure_string": "Dy2 Y2 Er2 Tm1 Ni2 Te2\n1.0\n-1.918259 7.788729 4.783207\n1.918259 -7.788729 4.783207\n1.918259 7.788729 -4.783207\nDy Er Ni Te Tm Y\n2 2 2 2 1 2\ndirect\n0.027268 0.895446 0.131822 Dy\n0.763624 0.895446 0.868178 Dy\n0.100158 0.746595 0.353563 Er\n0.393032 0.746595 0.646437 Er\n0.642345 0.404111 0.238234 Ni\n0.165877 0.404111 0.761766 Ni\n0.141946 0.141946 0.000000 Te\n0.740926 0.240926 0.500000 Te\n0.476780 0.476780 0.000000 Tm\n0.412704 0.097087 0.315618 Y\n0.781469 0.097087 0.684382 Y\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Dy",
"Er",
"Ni",
"Te",
"Tm",
"Y"
],
"chemical_system": "Dy-Er-Ni-Te-Tm-Y",
"density": 8.009646319337598,
"density_atomic": 0.03848040905638696,
"volume": 285.8597470697684,
"volume_molar": 15.649887586110387,
"formula_full": "Dy2 Y2 Er2 Tm1 Ni2 Te2",
"formula_reduced": "Dy2Y2Er2Tm(NiTe)2",
"formula_anonymous": "AB2C2D2E2F2",
"formation_energy": -0.6674102272727273,
"spacegroup": 44
},
{
"id": "oqmd-1527136",
"created_at": "2022-09-04T15:54:38.166548Z",
"updated_at": "2022-09-04T15:54:38.166573Z",
"structure_string": "Dy2 Y1 Er2 Tm2 Ni2 Te2\n1.0\n-1.914601 7.760493 4.757435\n1.914601 -7.760493 4.757435\n1.914601 7.760493 -4.757435\nDy Er Ni Te Tm Y\n2 2 2 2 2 1\ndirect\n0.026939 0.895273 0.131666 Dy\n0.763606 0.895273 0.868334 Dy\n0.099033 0.745692 0.353341 Er\n0.392351 0.745692 0.646659 Er\n0.643560 0.405248 0.238312 Ni\n0.166936 0.405248 0.761688 Ni\n0.141613 0.141613 0.000000 Te\n0.741309 0.241309 0.500000 Te\n0.412086 0.096718 0.315368 Tm\n0.781350 0.096718 0.684632 Tm\n0.477341 0.477341 0.000000 Y\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Dy",
"Er",
"Ni",
"Te",
"Tm",
"Y"
],
"chemical_system": "Dy-Er-Ni-Te-Tm-Y",
"density": 8.567772843550697,
"density_atomic": 0.038903819142143276,
"volume": 282.7485897929247,
"volume_molar": 15.4795618856772,
"formula_full": "Dy2 Y1 Er2 Tm2 Ni2 Te2",
"formula_reduced": "Dy2YEr2Tm2(NiTe)2",
"formula_anonymous": "AB2C2D2E2F2",
"formation_energy": -0.687525373181818,
"spacegroup": 44
}
]
}