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{
"id": "mp-1224537",
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"structure_string": "Gd2 Ti2 Cd2 Sb2 O14\n1.0\n-3.609979 3.739043 5.150503\n3.609979 -3.739043 5.150503\n3.609979 3.739043 -5.150503\nGd Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.926852 0.176852 0.750000 O\n0.328395 0.578395 0.750000 O\n0.934775 0.581705 0.760937 O\n0.320768 0.173838 0.739063 O\n0.934775 0.173838 0.353070 O\n0.320768 0.581705 0.146930 O\n0.073148 0.823148 0.250000 O\n0.671605 0.421605 0.250000 O\n0.065225 0.418295 0.239063 O\n0.679232 0.826162 0.260937 O\n0.065225 0.826162 0.646930 O\n0.679232 0.418295 0.853070 O\n0.625545 0.875545 0.750000 O\n0.374455 0.124455 0.250000 O\n",
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{
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"structure_string": "K2 Pr2 P2 C2 O14\n1.0\n7.234146 0.000000 0.000000\n0.000000 5.772134 0.000000\n0.000000 0.110991 10.494787\nK Pr P C O\n2 2 2 2 14\ndirect\n0.447800 0.241456 0.767463 K\n0.947800 0.758544 0.232537 K\n0.780966 0.780658 0.630415 Pr\n0.280966 0.219342 0.369585 Pr\n0.271924 0.715427 0.571038 P\n0.771924 0.284573 0.428962 P\n0.726720 0.725883 0.914195 C\n0.226720 0.274117 0.085805 C\n0.228418 0.305495 0.965572 O\n0.725764 0.932131 0.866649 O\n0.727945 0.552889 0.837414 O\n0.099398 0.772625 0.651139 O\n0.449277 0.791789 0.641520 O\n0.757426 0.161020 0.562374 O\n0.282211 0.449315 0.546785 O\n0.782211 0.550685 0.453215 O\n0.257426 0.838980 0.437626 O\n0.949277 0.208211 0.358480 O\n0.599398 0.227375 0.348861 O\n0.227945 0.447111 0.162586 O\n0.225764 0.067869 0.133351 O\n0.728418 0.694505 0.034428 O\n",
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"formula_full": "K2 Pr2 P2 C2 O14",
"formula_reduced": "KPrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -168.02578534,
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"updated_at": "2021-11-28T01:38:00.046000Z",
"spacegroup": 4
},
{
"id": "mp-772844",
"created_at": "2022-09-04T14:42:10.020314Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n6.413776 0.000000 0.000000\n0.000000 5.634538 0.000000\n0.000000 0.220134 9.853787\nK Ti P C O\n2 2 2 2 14\ndirect\n0.568502 0.750081 0.770842 K\n0.068502 0.249919 0.229158 K\n0.223694 0.227860 0.653471 Ti\n0.723694 0.772140 0.346529 Ti\n0.729999 0.263516 0.549089 P\n0.229999 0.736484 0.450911 P\n0.264066 0.281660 0.897270 C\n0.764066 0.718340 0.102730 C\n0.795971 0.694199 0.981301 O\n0.250593 0.073233 0.833660 O\n0.241148 0.457294 0.804416 O\n0.924031 0.227041 0.641199 O\n0.539186 0.227432 0.641686 O\n0.234121 0.919654 0.564913 O\n0.730837 0.517942 0.486297 O\n0.230837 0.482058 0.513703 O\n0.734121 0.080346 0.435087 O\n0.039186 0.772568 0.358314 O\n0.424031 0.772959 0.358801 O\n0.741148 0.542706 0.195584 O\n0.750593 0.926767 0.166340 O\n0.295971 0.305801 0.018699 O\n",
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"formula_full": "K2 Ti2 P2 C2 O14",
"formula_reduced": "KTiPCO7",
"formula_anonymous": "ABCDE7",
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"spacegroup": 4
},
{
"id": "mp-1215650",
"created_at": "2022-09-04T14:42:55.578925Z",
"structure_string": "Yb2 Ti2 Cd2 Sb2 O14\n1.0\n-3.601473 3.708917 5.172510\n3.601473 -3.708917 5.172510\n3.601473 3.708917 -5.172510\nYb Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.120794 0.870794 0.250000 O\n0.879206 0.129206 0.750000 O\n0.429855 0.179855 0.250000 O\n0.829230 0.579230 0.250000 O\n0.432090 0.580321 0.259228 O\n0.821093 0.172861 0.240772 O\n0.432090 0.172861 0.851769 O\n0.821093 0.580321 0.648231 O\n0.570145 0.820145 0.750000 O\n0.170770 0.420770 0.750000 O\n0.567910 0.419679 0.740772 O\n0.178907 0.827139 0.759228 O\n0.567910 0.827139 0.148231 O\n0.178907 0.419679 0.351769 O\n",
"nsites": 22,
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],
"chemical_system": "Cd-O-Sb-Ti-Yb",
"density": 6.814438359536301,
"density_atomic": 0.0796038500054456,
"volume": 276.3685424573687,
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"formula_full": "Yb2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "YbTiCdSbO7",
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"energy": -153.79519251,
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"updated_at": "2021-11-28T01:35:57.863000Z",
"spacegroup": 74
},
{
"id": "mp-863078",
"created_at": "2022-09-04T14:42:15.121405Z",
"structure_string": "Na2 Ni2 C2 S2 O14\n1.0\n6.553351 0.000000 0.000000\n0.000000 5.182789 0.000000\n0.000000 0.338484 9.045666\nNa Ni C S O\n2 2 2 2 14\ndirect\n0.524089 0.761234 0.760823 Na\n0.024089 0.238766 0.239177 Na\n0.236702 0.217069 0.648583 Ni\n0.736702 0.782931 0.351417 Ni\n0.255574 0.276487 0.917501 C\n0.755574 0.723513 0.082499 C\n0.745858 0.277014 0.574301 S\n0.245858 0.722986 0.425699 S\n0.756126 0.692459 0.945582 O\n0.253443 0.050928 0.860260 O\n0.255712 0.467127 0.820216 O\n0.925677 0.215695 0.666586 O\n0.562425 0.197082 0.661553 O\n0.254508 0.855594 0.569064 O\n0.732037 0.563067 0.540953 O\n0.232037 0.436933 0.459047 O\n0.754508 0.144406 0.430936 O\n0.062425 0.802918 0.338447 O\n0.425677 0.784305 0.333414 O\n0.755712 0.532873 0.179784 O\n0.753443 0.949072 0.139740 O\n0.256126 0.307541 0.054418 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.570044493991755,
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"volume": 307.23274832709524,
"volume_molar": 8.409994802306464,
"formula_full": "Na2 Ni2 C2 S2 O14",
"formula_reduced": "NaNiCSO7",
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"energy": -148.62081202,
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"spacegroup": 4
},
{
"id": "mp-768697",
"created_at": "2022-09-04T14:42:14.861836Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n5.116681 0.000000 0.000000\n-0.029547 6.237034 0.000000\n-1.238175 -0.285238 16.623943\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.755988 0.967068 0.130701 Li\n0.242380 0.472427 0.369018 Li\n0.753714 0.528008 0.630820 Li\n0.247795 0.468835 0.871393 Li\n0.206144 0.254075 0.164678 Mn\n0.794385 0.761864 0.335364 Mn\n0.206181 0.247693 0.664685 Mn\n0.794136 0.747112 0.835090 Mn\n0.276561 0.751465 0.212658 P\n0.723546 0.253012 0.287448 P\n0.276300 0.744244 0.713153 P\n0.723849 0.251938 0.786829 P\n0.289598 0.245365 0.024794 C\n0.710635 0.736503 0.474740 C\n0.290036 0.260813 0.524817 C\n0.709112 0.751231 0.974916 C\n0.054408 0.246783 0.052126 O\n0.660452 0.763124 0.046092 O\n0.471160 0.229243 0.085882 O\n0.174850 0.942786 0.161311 O\n0.207947 0.556752 0.156907 O\n0.856645 0.233964 0.207594 O\n0.578215 0.773520 0.232483 O\n0.422103 0.273043 0.267648 O\n0.143127 0.739661 0.292398 O\n0.791744 0.064355 0.343593 O\n0.826893 0.449580 0.338342 O\n0.528485 0.735892 0.413459 O\n0.336950 0.277031 0.453955 O\n0.945190 0.754223 0.447911 O\n0.055790 0.240956 0.552053 O\n0.662404 0.722412 0.545929 O\n0.472366 0.262345 0.586263 O\n0.207257 0.944824 0.665050 O\n0.175747 0.557822 0.655138 O\n0.858079 0.264570 0.707090 O\n0.577613 0.719683 0.732511 O\n0.422862 0.277567 0.767346 O\n0.142440 0.732262 0.792959 O\n0.791313 0.050969 0.834796 O\n0.825546 0.438123 0.844958 O\n0.527853 0.731466 0.913599 O\n0.338133 0.262399 0.953883 O\n0.944068 0.760620 0.947624 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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{
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"created_at": "2022-09-04T14:42:15.057788Z",
"structure_string": "Gd4 Ti4 Cd4 Sb4 O28\n1.0\n7.323776 0.000000 0.000000\n0.000000 7.323776 0.000000\n0.000000 0.000000 10.392180\nGd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.735613 0.000000 Gd\n0.000000 0.264387 0.500000 Gd\n0.264387 0.000000 0.250000 Gd\n0.735613 0.000000 0.750000 Gd\n0.762437 0.000000 0.250000 Ti\n0.000000 0.762437 0.500000 Ti\n0.237563 0.000000 0.750000 Ti\n0.000000 0.237563 0.000000 Ti\n0.500000 0.742079 0.000000 Cd\n0.257921 0.500000 0.250000 Cd\n0.500000 0.257921 0.500000 Cd\n0.742079 0.500000 0.750000 Cd\n0.244400 0.500000 0.750000 Sb\n0.500000 0.755600 0.500000 Sb\n0.500000 0.244400 0.000000 Sb\n0.755600 0.500000 0.250000 Sb\n0.252869 0.747131 0.125000 O\n0.551416 0.946395 0.368183 O\n0.765131 0.750739 0.176523 O\n0.747131 0.252869 0.625000 O\n0.951872 0.951872 0.375000 O\n0.048128 0.048128 0.875000 O\n0.053605 0.448584 0.881817 O\n0.048128 0.951872 0.625000 O\n0.249261 0.234869 0.073477 O\n0.234869 0.249261 0.676523 O\n0.249261 0.765131 0.426523 O\n0.448584 0.946395 0.631817 O\n0.448584 0.053605 0.868183 O\n0.450484 0.450484 0.875000 O\n0.549516 0.549516 0.375000 O\n0.551416 0.053605 0.131817 O\n0.549516 0.450484 0.125000 O\n0.750739 0.765131 0.573477 O\n0.765131 0.249261 0.323477 O\n0.747131 0.747131 0.875000 O\n0.750739 0.234869 0.926523 O\n0.946395 0.551416 0.381817 O\n0.951872 0.048128 0.125000 O\n0.946395 0.448584 0.118183 O\n0.053605 0.551416 0.618183 O\n0.234869 0.750739 0.823477 O\n0.252869 0.252869 0.375000 O\n0.450484 0.549516 0.625000 O\n",
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"formula_full": "Gd4 Ti4 Cd4 Sb4 O28",
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{
"id": "mp-1176717",
"created_at": "2022-09-04T14:43:49.901694Z",
"structure_string": "Li6 Fe6 P6 C6 O42\n1.0\n8.403057 0.043400 -0.025164\n0.439501 5.157303 0.004481\n-0.057694 0.023236 19.251545\nLi Fe P C O\n6 6 6 6 42\ndirect\n0.110860 0.770586 0.415765 Li\n0.112019 0.769906 0.750912 Li\n0.733835 0.742314 0.995689 Li\n0.897003 0.238442 0.914727 Li\n0.890157 0.229517 0.247342 Li\n0.888932 0.229744 0.583421 Li\n0.333583 0.801745 0.917095 Fe\n0.333421 0.806719 0.249105 Fe\n0.333764 0.802104 0.583310 Fe\n0.661026 0.202667 0.085736 Fe\n0.667091 0.197649 0.750130 Fe\n0.666077 0.198628 0.417177 Fe\n0.424820 0.727390 0.750280 P\n0.419989 0.728196 0.081568 P\n0.422602 0.729476 0.416548 P\n0.575623 0.276372 0.251632 P\n0.576701 0.271166 0.583633 P\n0.579066 0.268689 0.916735 P\n0.042921 0.707064 0.247936 C\n0.041457 0.706723 0.583299 C\n0.039570 0.712022 0.920232 C\n0.954340 0.291063 0.080016 C\n0.958902 0.293352 0.417061 C\n0.959590 0.293167 0.749946 C\n0.070403 0.948561 0.250183 O\n0.069268 0.948505 0.583062 O\n0.067825 0.952458 0.915629 O\n0.098102 0.339936 0.083364 O\n0.093803 0.381475 0.416299 O\n0.094649 0.381219 0.749854 O\n0.168581 0.541396 0.583203 O\n0.170117 0.542809 0.246703 O\n0.165247 0.544602 0.917287 O\n0.310414 0.805044 0.018928 O\n0.324053 0.812913 0.146239 O\n0.309081 0.796135 0.353871 O\n0.309980 0.796667 0.478940 O\n0.313680 0.789835 0.813604 O\n0.310260 0.798659 0.688244 O\n0.426219 0.127886 0.913190 O\n0.425488 0.128883 0.252957 O\n0.426209 0.123226 0.583229 O\n0.469689 0.431714 0.081318 O\n0.478206 0.436454 0.416804 O\n0.478995 0.434305 0.749629 O\n0.522047 0.569707 0.252624 O\n0.521592 0.564337 0.583914 O\n0.534339 0.565655 0.924473 O\n0.579230 0.862216 0.076031 O\n0.575240 0.875430 0.750887 O\n0.573205 0.877630 0.416835 O\n0.684140 0.212174 0.187641 O\n0.692501 0.206156 0.312857 O\n0.689584 0.204674 0.521324 O\n0.690207 0.202549 0.646218 O\n0.692471 0.211109 0.854218 O\n0.690786 0.173942 0.978794 O\n0.838203 0.474755 0.073760 O\n0.832773 0.459059 0.750123 O\n0.832038 0.459029 0.417449 O\n0.902201 0.629058 0.926493 O\n0.908107 0.618711 0.248317 O\n0.906502 0.618818 0.583691 O\n0.910158 0.058485 0.084219 O\n0.931871 0.051417 0.750075 O\n0.931149 0.051732 0.417561 O\n",
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