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{
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{
"id": "mp-769500",
"created_at": "2022-09-04T14:47:19.747166Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.106422 0.000000 0.000000\n-1.476481 7.988268 0.000000\n-3.109670 -3.735917 9.121753\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.267274 0.226228 0.245611 Na\n0.975425 0.514880 0.245026 Na\n0.024575 0.485120 0.754974 Na\n0.732726 0.773772 0.754389 Na\n0.931015 0.180419 0.343549 Mn\n0.443618 0.693937 0.339329 Mn\n0.556382 0.306063 0.660671 Mn\n0.068985 0.819581 0.656451 Mn\n0.200695 0.948246 0.430054 P\n0.696677 0.448655 0.433009 P\n0.303323 0.551345 0.566991 P\n0.799305 0.051754 0.569946 P\n0.774669 0.031258 0.077600 C\n0.280798 0.524877 0.075600 C\n0.719202 0.475123 0.924400 C\n0.225331 0.968742 0.922400 C\n0.305528 0.045878 0.056453 O\n0.802198 0.560745 0.056532 O\n0.422320 0.668323 0.137115 O\n0.921178 0.174621 0.144273 O\n0.727947 0.982966 0.174811 O\n0.236007 0.482413 0.178636 O\n0.271383 0.827570 0.325470 O\n0.090264 0.033109 0.331166 O\n0.785895 0.342399 0.335946 O\n0.581925 0.525257 0.330354 O\n0.158204 0.404168 0.423467 O\n0.569649 0.321854 0.472777 O\n0.071696 0.820924 0.469164 O\n0.652304 0.908728 0.428741 O\n0.347696 0.091272 0.571259 O\n0.430351 0.678146 0.527223 O\n0.928304 0.179076 0.530836 O\n0.841796 0.595832 0.576533 O\n0.214105 0.657601 0.664054 O\n0.418075 0.474743 0.669646 O\n0.728617 0.172430 0.674530 O\n0.909736 0.966891 0.668834 O\n0.763993 0.517587 0.821364 O\n0.272053 0.017034 0.825189 O\n0.577680 0.331677 0.862885 O\n0.078822 0.825379 0.855727 O\n0.694472 0.954122 0.943547 O\n0.197802 0.439255 0.943468 O\n",
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],
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"density_atomic": 0.0744890667813454,
"volume": 590.6907134325799,
"volume_molar": 8.084596867990497,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.49720471,
"energy_per_atom": -7.602209197954545,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.124000Z",
"spacegroup": 2
},
{
"id": "mp-769584",
"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",
"nsites": 22,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.603710305278642,
"density_atomic": 0.07405454217714993,
"volume": 297.0783337958203,
"volume_molar": 8.132034285748613,
"formula_full": "Na2 Mn2 P2 C2 O14",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -167.34149815,
"energy_per_atom": -7.60643173409091,
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"band_gap": 0.4931,
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"is_magnetic": true,
"total_magnetization": 6.0008375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.702000Z",
"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",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Sn",
"density": 3.001447424748633,
"density_atomic": 0.06701715880311328,
"volume": 328.27413744340936,
"volume_molar": 8.98596847068999,
"formula_full": "Na2 Sn2 P2 C2 O14",
"formula_reduced": "NaSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -158.40413899,
"energy_per_atom": -7.200188135909091,
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"total_magnetization": 8.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 4
},
{
"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",
"nsites": 44,
"nelements": 5,
"elements": [
"Nd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Nd-O-Sb-Ti",
"density": 6.29850644031926,
"density_atomic": 0.07751331494361217,
"volume": 567.6444109248615,
"volume_molar": 7.769169418674541,
"formula_full": "Nd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "NdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -331.55920003,
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"updated_at": "2021-11-28T01:35:26.096000Z",
"spacegroup": 91
},
{
"id": "mp-770900",
"created_at": "2022-09-04T14:40:52.932118Z",
"structure_string": "Na2 Mn2 As2 C2 O14\n1.0\n6.439603 0.000000 0.000000\n0.000000 5.398543 0.000000\n0.000000 0.475171 9.275369\nNa Mn As C O\n2 2 2 2 14\ndirect\n0.519499 0.765139 0.774694 Na\n0.019499 0.234861 0.225306 Na\n0.241896 0.212374 0.662303 Mn\n0.741896 0.787626 0.337697 Mn\n0.747818 0.280479 0.564282 As\n0.247818 0.719521 0.435718 As\n0.253775 0.275757 0.918813 C\n0.753775 0.724243 0.081187 C\n0.751644 0.691211 0.951228 O\n0.251468 0.057237 0.860860 O\n0.256417 0.455951 0.815821 O\n0.946902 0.208130 0.681750 O\n0.544108 0.197853 0.676332 O\n0.256055 0.873004 0.591673 O\n0.732567 0.596010 0.521800 O\n0.232567 0.403990 0.478200 O\n0.756055 0.126996 0.408327 O\n0.044108 0.802147 0.323668 O\n0.446902 0.791870 0.318250 O\n0.756417 0.544049 0.184179 O\n0.751468 0.942763 0.139140 O\n0.251644 0.308789 0.048772 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Mn",
"As",
"C",
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],
"chemical_system": "As-C-Mn-Na-O",
"density": 2.851451857513523,
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"volume": 322.4533216437237,
"volume_molar": 8.82663314303663,
"formula_full": "Na2 Mn2 As2 C2 O14",
"formula_reduced": "NaMnAsCO7",
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"updated_at": "2021-11-28T01:35:00.369000Z",
"spacegroup": 4
},
{
"id": "mp-754930",
"created_at": "2022-09-04T14:41:55.903868Z",
"structure_string": "Li2 V2 C2 S2 O14\n1.0\n9.620875 0.000199 0.012546\n0.000139 6.422950 -0.000112\n0.248970 -0.000087 5.277736\nLi V C S O\n2 2 2 2 14\ndirect\n0.111028 0.584015 0.258372 Li\n0.889037 0.084069 0.741615 Li\n0.345686 0.726627 0.780664 V\n0.654126 0.226573 0.219310 V\n0.094624 0.763091 0.733649 C\n0.905377 0.263081 0.266378 C\n0.428398 0.227473 0.727719 S\n0.571603 0.727357 0.272260 S\n0.027194 0.317251 0.298648 O\n0.151353 0.740495 0.955453 O\n0.188539 0.726235 0.543486 O\n0.338895 0.043452 0.780787 O\n0.338676 0.411349 0.787474 O\n0.448077 0.726102 0.114680 O\n0.474497 0.232062 0.455685 O\n0.525530 0.732071 0.544296 O\n0.551923 0.226081 0.885260 O\n0.661404 0.911171 0.212578 O\n0.661081 0.543208 0.219268 O\n0.811472 0.226228 0.456515 O\n0.848661 0.240459 0.044569 O\n0.972818 0.817255 0.701333 O\n",
"nsites": 22,
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"elements": [
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"S",
"O"
],
"chemical_system": "C-Li-O-S-V",
"density": 2.1788605969394026,
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"formula_full": "Li2 V2 C2 S2 O14",
"formula_reduced": "LiVCSO7",
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"energy": -163.36290146,
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"spacegroup": 4
},
{
"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",
"nsites": 66,
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"elements": [
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"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.601723171308888,
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"volume": 833.9305028901997,
"volume_molar": 7.609161927973286,
"formula_full": "Li6 Fe6 P6 C6 O42",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -494.2295497199999,
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"updated_at": "2021-11-28T01:36:24.752000Z",
"spacegroup": 1
},
{
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{
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}