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{
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{
"id": "mp-772044",
"created_at": "2022-09-04T14:47:10.498326Z",
"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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"elements": [
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],
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"formula_full": "Na2 V2 Si2 C2 O14",
"formula_reduced": "NaVSiCO7",
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"spacegroup": 4
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{
"id": "mp-768693",
"created_at": "2022-09-04T14:47:18.960072Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236605 0.000000 0.000000\n0.000000 9.412832 0.000000\n0.000000 4.833573 8.954425\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.032963 0.261939 0.743982 Li\n0.467037 0.261939 0.243982 Li\n0.532963 0.738061 0.756018 Li\n0.967037 0.738061 0.256018 Li\n0.746062 0.327495 0.938349 Mn\n0.753938 0.327495 0.438349 Mn\n0.246062 0.672505 0.561651 Mn\n0.253938 0.672505 0.061651 Mn\n0.254198 0.425178 0.926172 P\n0.245802 0.425178 0.426172 P\n0.754198 0.574822 0.573828 P\n0.745802 0.574822 0.073828 P\n0.746391 0.047221 0.621767 C\n0.753609 0.047221 0.121767 C\n0.246391 0.952779 0.878233 C\n0.253609 0.952779 0.378233 C\n0.761208 0.101841 0.976081 O\n0.738792 0.101841 0.476081 O\n0.236517 0.095651 0.782107 O\n0.763968 0.170393 0.651179 O\n0.263483 0.095651 0.282107 O\n0.736032 0.170393 0.151179 O\n0.056872 0.323900 0.930925 O\n0.442543 0.311687 0.941636 O\n0.057457 0.311687 0.441636 O\n0.443128 0.323900 0.430925 O\n0.767306 0.414128 0.720770 O\n0.238209 0.465055 0.558398 O\n0.732694 0.414128 0.220770 O\n0.261791 0.465055 0.058398 O\n0.738209 0.534945 0.941602 O\n0.267306 0.585872 0.779230 O\n0.761791 0.534945 0.441602 O\n0.232694 0.585872 0.279230 O\n0.942543 0.688313 0.558364 O\n0.556872 0.676100 0.569075 O\n0.557457 0.688313 0.058364 O\n0.943128 0.676100 0.069075 O\n0.263968 0.829607 0.848821 O\n0.736517 0.904349 0.717893 O\n0.236032 0.829607 0.348821 O\n0.763483 0.904349 0.217893 O\n0.261208 0.898159 0.523919 O\n0.238792 0.898159 0.023919 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7401914385610233,
"density_atomic": 0.0837040414127601,
"volume": 525.6615959918574,
"volume_molar": 7.19456391633913,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.27572173000004,
"energy_per_atom": -7.6653573120454555,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.727000Z",
"spacegroup": 14
},
{
"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",
"nsites": 44,
"nelements": 5,
"elements": [
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"Mn",
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"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.618987912250196,
"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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"band_gap": 0.9376,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.124000Z",
"spacegroup": 2
},
{
"id": "mp-1176697",
"created_at": "2022-09-04T14:40:17.629367Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n5.146124 0.000000 0.000000\n0.328751 6.311841 0.000000\n0.403377 0.446236 8.853743\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.301354 0.531595 0.273450 Li\n0.698646 0.468405 0.726550 Li\n0.791347 0.754884 0.146478 Fe\n0.208653 0.245116 0.853522 Fe\n0.690069 0.258460 0.072982 P\n0.309931 0.741540 0.927018 P\n0.729560 0.728489 0.435748 C\n0.270440 0.271511 0.564252 C\n0.528741 0.764324 0.353786 O\n0.950247 0.707697 0.360007 O\n0.284577 0.284298 0.422085 O\n0.676507 0.448377 0.177153 O\n0.814548 0.061682 0.155073 O\n0.149016 0.681457 0.076042 O\n0.407319 0.217407 0.031589 O\n0.592681 0.782593 0.968411 O\n0.850984 0.318543 0.923958 O\n0.323493 0.551623 0.822847 O\n0.185452 0.938318 0.844927 O\n0.715423 0.715702 0.577915 O\n0.471259 0.235676 0.646214 O\n0.049753 0.292303 0.639993 O\n",
"nsites": 22,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5148175432880446,
"density_atomic": 0.07649965429582847,
"volume": 287.58299893650184,
"volume_molar": 7.872114998993384,
"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
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"updated_at": "2021-11-28T01:34:53.015000Z",
"spacegroup": 2
},
{
"id": "mp-772809",
"created_at": "2022-09-04T14:40:06.915813Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n6.582540 0.000000 0.000000\n0.000000 5.316859 0.000000\n0.000000 0.358045 10.614368\nK Sn P C O\n2 2 2 2 14\ndirect\n0.606686 0.777124 0.805633 K\n0.106686 0.222876 0.194367 K\n0.220098 0.219005 0.641571 Sn\n0.720098 0.780995 0.358429 Sn\n0.723481 0.274447 0.556470 P\n0.223481 0.725553 0.443530 P\n0.265880 0.292001 0.874213 C\n0.765880 0.707999 0.125787 C\n0.799918 0.671595 0.013423 O\n0.244839 0.063547 0.824805 O\n0.250710 0.478364 0.784716 O\n0.906660 0.210188 0.643006 O\n0.539059 0.199441 0.639023 O\n0.227913 0.865737 0.568342 O\n0.716907 0.562978 0.523658 O\n0.216907 0.437022 0.476342 O\n0.727913 0.134263 0.431658 O\n0.039059 0.800559 0.360977 O\n0.406660 0.789812 0.356994 O\n0.750710 0.521636 0.215284 O\n0.744839 0.936453 0.175195 O\n0.299918 0.328405 0.986577 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.796321912849023,
"density_atomic": 0.05922156639728928,
"volume": 371.4862901871335,
"volume_molar": 10.168830590532385,
"formula_full": "K2 Sn2 P2 C2 O14",
"formula_reduced": "KSnPCO7",
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"energy": -158.85137964999998,
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"spacegroup": 4
},
{
"id": "mp-768103",
"created_at": "2022-09-04T14:40:35.391508Z",
"structure_string": "Na4 V4 P4 C4 O28\n1.0\n-0.000105 6.303234 -0.000025\n0.462087 -0.000050 10.659183\n9.082735 -0.000130 -5.328813\nNa V P C O\n4 4 4 4 28\ndirect\n0.469323 0.226880 0.223522 Na\n0.469314 0.726922 0.223608 Na\n0.969308 0.773101 0.776508 Na\n0.969343 0.273109 0.776417 Na\n0.771794 0.062626 0.338471 V\n0.271894 0.937455 0.661522 V\n0.771715 0.562603 0.338463 V\n0.271781 0.437362 0.661543 V\n0.263542 0.581622 0.442810 P\n0.263613 0.081630 0.442804 P\n0.763509 0.418383 0.557215 P\n0.763580 0.918361 0.557192 P\n0.739554 0.401489 0.085747 C\n0.739600 0.901522 0.085821 C\n0.239568 0.598520 0.914251 C\n0.239628 0.098466 0.914183 C\n0.241866 0.181202 0.043177 O\n0.241852 0.681175 0.043215 O\n0.741877 0.818824 0.956847 O\n0.741865 0.318807 0.956768 O\n0.743546 0.543819 0.145492 O\n0.743626 0.043855 0.145531 O\n0.243571 0.456171 0.854507 O\n0.243668 0.956169 0.854479 O\n0.735289 0.364769 0.191773 O\n0.735348 0.864833 0.191858 O\n0.235309 0.635218 0.808221 O\n0.235381 0.135201 0.808157 O\n0.063732 0.564266 0.345788 O\n0.063891 0.064255 0.345788 O\n0.563829 0.435714 0.654206 O\n0.563934 0.935727 0.654216 O\n0.453597 0.572101 0.346751 O\n0.453700 0.072146 0.346801 O\n0.953645 0.427869 0.653214 O\n0.953779 0.927831 0.653170 O\n0.750705 0.274538 0.421457 O\n0.750688 0.774535 0.421417 O\n0.250743 0.725471 0.578539 O\n0.250676 0.225455 0.578558 O\n0.264495 0.457433 0.479553 O\n0.264608 0.957472 0.479594 O\n0.764489 0.542555 0.520427 O\n0.764621 0.042536 0.520419 O\n",
"nsites": 44,
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"density": 2.4297695175345453,
"density_atomic": 0.07031386915899743,
"volume": 625.7655925675898,
"volume_molar": 8.564655639106446,
"formula_full": "Na4 V4 P4 C4 O28",
"formula_reduced": "NaVPCO7",
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"energy": -342.46150439,
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"updated_at": "2021-11-28T01:35:06.894000Z",
"spacegroup": 4
},
{
"id": "mp-770821",
"created_at": "2022-09-04T14:40:30.417171Z",
"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",
"nsites": 22,
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"elements": [
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"As",
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"O"
],
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"density": 2.737995326385085,
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"volume": 336.9151811513929,
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"formula_full": "Na2 Fe2 As2 C2 O14",
"formula_reduced": "NaFeAsCO7",
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"updated_at": "2021-11-28T01:35:05.994000Z",
"spacegroup": 4
},
{
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}