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{
"id": "mp-773196",
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"structure_string": "Li2 Co2 C2 S2 O14\n1.0\n6.465343 0.000000 0.000000\n0.000000 5.132565 0.000000\n0.000000 0.544927 8.805147\nLi Co C S O\n2 2 2 2 14\ndirect\n0.488072 0.779231 0.799870 Li\n0.988072 0.220769 0.200130 Li\n0.233641 0.216290 0.655030 Co\n0.733641 0.783710 0.344970 Co\n0.259103 0.272169 0.929722 C\n0.759103 0.727831 0.070278 C\n0.748018 0.270570 0.574707 S\n0.248018 0.729430 0.425293 S\n0.721825 0.696059 0.933950 O\n0.267032 0.044517 0.870760 O\n0.284746 0.464745 0.825404 O\n0.933191 0.210880 0.671055 O\n0.567737 0.169510 0.663360 O\n0.265157 0.850746 0.573488 O\n0.733627 0.560150 0.544561 O\n0.233627 0.439850 0.455439 O\n0.765157 0.149254 0.426512 O\n0.067737 0.830490 0.336640 O\n0.433191 0.789120 0.328945 O\n0.784746 0.535255 0.174596 O\n0.767032 0.955483 0.129240 O\n0.221825 0.303941 0.066050 O\n",
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{
"id": "mp-770821",
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"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
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],
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"density": 2.737995326385085,
"density_atomic": 0.06529833391542632,
"volume": 336.9151811513929,
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"formula_full": "Na2 Fe2 As2 C2 O14",
"formula_reduced": "NaFeAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -154.30507097,
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"updated_at": "2021-11-28T01:35:05.994000Z",
"spacegroup": 4
},
{
"id": "mp-1224537",
"created_at": "2022-09-04T14:39:17.502665Z",
"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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"elements": [
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],
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"density": 6.583844312723059,
"density_atomic": 0.07911301026355219,
"volume": 278.0832119358189,
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"formula_full": "Gd2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "GdTiCdSbO7",
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"updated_at": "2021-11-28T01:34:28.789000Z",
"spacegroup": 74
},
{
"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",
"nsites": 22,
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"elements": [
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],
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"density": 2.2564280128663707,
"density_atomic": 0.06177992975247344,
"volume": 356.10270338837995,
"volume_molar": 9.74773002191524,
"formula_full": "K2 Ti2 P2 C2 O14",
"formula_reduced": "KTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -175.31195582,
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"updated_at": "2021-11-28T01:35:38.087000Z",
"spacegroup": 4
},
{
"id": "mp-768127",
"created_at": "2022-09-04T14:42:44.958253Z",
"structure_string": "Na2 Sn2 P2 C2 O14\n1.0\n6.614185 0.000000 0.000000\n0.000000 5.320214 0.000000\n0.000000 0.390542 9.328917\nNa Sn P C O\n2 2 2 2 14\ndirect\n0.520185 0.760927 0.784178 Na\n0.020185 0.239073 0.215822 Na\n0.235589 0.217907 0.657539 Sn\n0.735589 0.782093 0.342461 Sn\n0.743083 0.274526 0.567676 P\n0.243083 0.725474 0.432324 P\n0.258845 0.275529 0.924476 C\n0.758845 0.724471 0.075524 C\n0.754328 0.692253 0.945803 O\n0.256463 0.050793 0.864044 O\n0.263575 0.466948 0.823248 O\n0.926086 0.212186 0.664276 O\n0.556131 0.193581 0.656614 O\n0.255565 0.861793 0.576096 O\n0.732300 0.564737 0.531220 O\n0.232300 0.435263 0.468780 O\n0.755565 0.138207 0.423904 O\n0.056131 0.806419 0.343386 O\n0.426086 0.787814 0.335724 O\n0.763575 0.533052 0.176752 O\n0.756463 0.949207 0.135956 O\n0.254328 0.307747 0.054197 O\n",
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"formula_full": "Na2 Sn2 P2 C2 O14",
"formula_reduced": "NaSnPCO7",
"formula_anonymous": "ABCDE7",
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"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 4
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{
"id": "mp-768143",
"created_at": "2022-09-04T14:42:09.455748Z",
"structure_string": "Na2 Ge2 P2 C2 O14\n1.0\n6.320792 0.000000 0.000000\n0.000000 5.130517 0.000000\n0.000000 0.419691 8.974418\nNa Ge P C O\n2 2 2 2 14\ndirect\n0.522540 0.762392 0.775026 Na\n0.022540 0.237608 0.224974 Na\n0.235334 0.216585 0.660956 Ge\n0.735334 0.783415 0.339044 Ge\n0.744816 0.272943 0.564754 P\n0.244816 0.727057 0.435246 P\n0.256261 0.275690 0.920063 C\n0.756261 0.724310 0.079937 C\n0.759419 0.690016 0.945636 O\n0.251089 0.045054 0.855748 O\n0.255399 0.468178 0.811284 O\n0.937090 0.212857 0.665613 O\n0.550229 0.202436 0.661197 O\n0.253135 0.881752 0.579316 O\n0.736840 0.572171 0.518496 O\n0.236840 0.427829 0.481504 O\n0.753135 0.118248 0.420684 O\n0.050229 0.797564 0.338803 O\n0.437090 0.787143 0.334387 O\n0.755399 0.531822 0.188716 O\n0.751089 0.954946 0.144252 O\n0.259419 0.309984 0.054364 O\n",
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"spacegroup": 4
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{
"id": "mp-772152",
"created_at": "2022-09-04T14:42:46.904381Z",
"structure_string": "Na2 Co2 As2 C2 O14\n1.0\n6.234898 0.000000 0.000000\n0.000000 5.331750 0.000000\n0.000000 0.505634 9.231897\nNa Co As C O\n2 2 2 2 14\ndirect\n0.521502 0.764270 0.769872 Na\n0.021502 0.235730 0.230128 Na\n0.241595 0.214003 0.667565 Co\n0.741595 0.785997 0.332435 Co\n0.747593 0.282975 0.561221 As\n0.247593 0.717025 0.438779 As\n0.253687 0.273796 0.918652 C\n0.753687 0.726204 0.081348 C\n0.754070 0.692065 0.951113 O\n0.250019 0.055300 0.859041 O\n0.254979 0.454925 0.813559 O\n0.950269 0.212165 0.686588 O\n0.542853 0.201550 0.681544 O\n0.253890 0.878665 0.592898 O\n0.731692 0.603554 0.521027 O\n0.231692 0.396446 0.478973 O\n0.753890 0.121335 0.407102 O\n0.042853 0.798450 0.318456 O\n0.450269 0.787835 0.313412 O\n0.754979 0.545075 0.186441 O\n0.750019 0.944700 0.140959 O\n0.254070 0.307935 0.048887 O\n",
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"formula_full": "Na2 Co2 As2 C2 O14",
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"spacegroup": 4
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{
"id": "mp-39419",
"created_at": "2022-09-04T14:41:25.720894Z",
"structure_string": "Nd4 Ti4 Cd4 Sb4 O28\n1.0\n7.364142 0.000000 0.000000\n0.000000 7.364142 0.000000\n0.000000 0.000000 10.467237\nNd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.736142 0.000000 Nd\n0.263858 0.000000 0.250000 Nd\n0.000000 0.263858 0.500000 Nd\n0.736142 0.000000 0.750000 Nd\n0.761612 0.000000 0.250000 Ti\n0.000000 0.761612 0.500000 Ti\n0.238388 0.000000 0.750000 Ti\n0.000000 0.238388 0.000000 Ti\n0.500000 0.735754 0.000000 Cd\n0.500000 0.264246 0.500000 Cd\n0.735754 0.500000 0.750000 Cd\n0.264246 0.500000 0.250000 Cd\n0.244055 0.500000 0.750000 Sb\n0.500000 0.755945 0.500000 Sb\n0.500000 0.244055 0.000000 Sb\n0.755945 0.500000 0.250000 Sb\n0.260695 0.739305 0.125000 O\n0.555190 0.945619 0.369400 O\n0.739305 0.260695 0.625000 O\n0.952576 0.952576 0.375000 O\n0.054381 0.444810 0.880600 O\n0.047424 0.047424 0.875000 O\n0.047424 0.952576 0.625000 O\n0.249563 0.235944 0.071717 O\n0.235944 0.249563 0.678283 O\n0.249563 0.764056 0.428283 O\n0.448485 0.448485 0.875000 O\n0.444810 0.054381 0.869400 O\n0.444810 0.945619 0.630600 O\n0.551515 0.551515 0.375000 O\n0.555190 0.054381 0.130600 O\n0.551515 0.448485 0.125000 O\n0.750437 0.764056 0.571717 O\n0.739305 0.739305 0.875000 O\n0.764056 0.249563 0.321717 O\n0.764056 0.750437 0.178283 O\n0.750437 0.235944 0.928283 O\n0.945619 0.555190 0.380600 O\n0.945619 0.444810 0.119400 O\n0.952576 0.047424 0.125000 O\n0.054381 0.555190 0.619400 O\n0.260695 0.260695 0.375000 O\n0.235944 0.750437 0.821717 O\n0.448485 0.551515 0.625000 O\n",
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{
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"created_at": "2022-09-04T14:39:45.510856Z",
"structure_string": "Na2 Mn2 P2 C2 O14\n1.0\n6.258094 0.000000 0.000000\n0.000000 5.253293 0.000000\n0.000000 0.392391 9.036438\nNa Mn P C O\n2 2 2 2 14\ndirect\n0.524248 0.760869 0.764168 Na\n0.024248 0.239131 0.235832 Na\n0.238700 0.215588 0.656945 Mn\n0.738700 0.784412 0.343055 Mn\n0.744854 0.278555 0.566767 P\n0.244854 0.721445 0.433233 P\n0.255416 0.274346 0.921167 C\n0.755416 0.725654 0.078833 C\n0.760836 0.691297 0.944984 O\n0.250219 0.051156 0.860109 O\n0.252787 0.460069 0.816851 O\n0.935973 0.215378 0.670555 O\n0.550869 0.204763 0.666813 O\n0.252453 0.871325 0.575549 O\n0.735793 0.569208 0.525170 O\n0.235793 0.430792 0.474830 O\n0.752453 0.128675 0.424451 O\n0.050869 0.795237 0.333187 O\n0.435973 0.784622 0.329445 O\n0.752787 0.539931 0.183149 O\n0.750219 0.948844 0.139891 O\n0.260836 0.308703 0.055016 O\n",
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"structure_string": "Li2 Zr2 P2 C2 O14\n1.0\n6.630930 0.000000 0.000000\n0.000000 5.682707 0.000000\n0.000000 0.250606 8.895712\nLi Zr P C O\n2 2 2 2 14\ndirect\n0.432383 0.745871 0.843559 Li\n0.932383 0.254129 0.156441 Li\n0.254638 0.203927 0.658376 Zr\n0.754638 0.796073 0.341624 Zr\n0.758233 0.278641 0.551826 P\n0.258233 0.721359 0.448174 P\n0.256052 0.261646 0.947550 C\n0.756052 0.738354 0.052450 C\n0.706657 0.705985 0.921181 O\n0.273607 0.051430 0.884598 O\n0.285347 0.436305 0.843658 O\n0.942348 0.213792 0.650327 O\n0.568039 0.197793 0.636249 O\n0.273548 0.849142 0.600792 O\n0.751296 0.546140 0.516843 O\n0.251296 0.453860 0.483157 O\n0.773548 0.150858 0.399208 O\n0.068039 0.802207 0.363751 O\n0.442348 0.786208 0.349673 O\n0.785347 0.563695 0.156342 O\n0.773607 0.948570 0.115402 O\n0.206657 0.294015 0.078819 O\n",
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"formula_full": "Li2 Zr2 P2 C2 O14",
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{
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"structure_string": "Na2 V2 Si2 C2 O14\n1.0\n6.426129 0.000000 0.000000\n0.000000 5.407741 0.000000\n0.000000 0.515931 9.047669\nNa V Si C O\n2 2 2 2 14\ndirect\n0.514186 0.764817 0.776121 Na\n0.014186 0.235183 0.223879 Na\n0.234085 0.201803 0.656224 V\n0.734085 0.798197 0.343776 V\n0.740158 0.275235 0.561955 Si\n0.240158 0.724765 0.438045 Si\n0.256540 0.277641 0.919886 C\n0.756540 0.722359 0.080114 C\n0.755489 0.689820 0.946863 O\n0.250418 0.056876 0.859828 O\n0.259529 0.453340 0.811161 O\n0.953103 0.213644 0.658636 O\n0.540125 0.205149 0.662333 O\n0.254367 0.894821 0.583502 O\n0.744149 0.568999 0.501902 O\n0.244149 0.431001 0.498098 O\n0.754367 0.105179 0.416498 O\n0.040125 0.794851 0.337667 O\n0.453103 0.786356 0.341364 O\n0.759529 0.546660 0.188839 O\n0.750418 0.943124 0.140172 O\n0.255489 0.310180 0.053137 O\n",
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}