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{
"id": "mp-559142",
"created_at": "2022-09-04T14:48:12.807970Z",
"structure_string": "K8 Li8 P16 O48\n1.0\n7.014832 6.975573 0.000000\n-7.014832 6.975573 0.000000\n0.000000 0.057282 12.015139\nK Li P O\n8 8 16 48\ndirect\n0.778713 0.531110 0.955717 K\n0.468890 0.221287 0.544283 K\n0.998683 0.746487 0.471272 K\n0.221287 0.468890 0.044283 K\n0.531110 0.778713 0.455717 K\n0.001317 0.253513 0.528728 K\n0.253513 0.001317 0.028728 K\n0.746487 0.998683 0.971272 K\n0.611819 0.772102 0.127587 Li\n0.255982 0.882671 0.567845 Li\n0.117329 0.744018 0.932155 Li\n0.388181 0.227898 0.872413 Li\n0.227898 0.388181 0.372413 Li\n0.772102 0.611819 0.627587 Li\n0.882671 0.255982 0.067845 Li\n0.744018 0.117329 0.432155 Li\n0.480189 0.519811 0.250000 P\n0.034326 0.965674 0.750000 P\n0.551495 0.289477 0.098975 P\n0.469359 0.948023 0.751780 P\n0.710523 0.448505 0.401025 P\n0.289477 0.551495 0.598975 P\n0.530641 0.051977 0.248220 P\n0.948023 0.469359 0.251780 P\n0.247024 0.053873 0.336732 P\n0.946127 0.752976 0.163268 P\n0.519811 0.480189 0.750000 P\n0.051977 0.530641 0.748220 P\n0.053873 0.247024 0.836732 P\n0.965674 0.034326 0.250000 P\n0.752976 0.946127 0.663268 P\n0.448505 0.710523 0.901025 P\n0.052700 0.128969 0.742318 O\n0.555021 0.451971 0.357089 O\n0.947300 0.871031 0.257682 O\n0.450023 0.789617 0.782232 O\n0.580134 0.036204 0.365863 O\n0.334480 0.479382 0.258806 O\n0.549977 0.210383 0.217768 O\n0.965842 0.583937 0.656070 O\n0.086682 0.915498 0.859058 O\n0.479382 0.334480 0.758806 O\n0.034158 0.416063 0.343930 O\n0.128969 0.052700 0.242318 O\n0.444979 0.548029 0.642911 O\n0.235433 0.932622 0.411043 O\n0.741845 0.575358 0.464652 O\n0.963796 0.419866 0.134137 O\n0.036204 0.580134 0.865863 O\n0.575358 0.741845 0.964652 O\n0.258087 0.191154 0.388728 O\n0.808846 0.741913 0.111272 O\n0.915498 0.086682 0.359058 O\n0.419866 0.963796 0.634137 O\n0.067378 0.764567 0.088957 O\n0.367656 0.031664 0.245625 O\n0.451971 0.555021 0.857089 O\n0.273410 0.685544 0.542099 O\n0.632344 0.968336 0.754375 O\n0.258155 0.424642 0.535348 O\n0.084502 0.913318 0.640942 O\n0.416063 0.034158 0.843930 O\n0.685544 0.273410 0.042099 O\n0.741913 0.808846 0.611272 O\n0.913318 0.084502 0.140942 O\n0.583937 0.965842 0.156070 O\n0.314456 0.726590 0.957901 O\n0.520618 0.665520 0.241194 O\n0.968336 0.632344 0.254375 O\n0.932622 0.235433 0.911043 O\n0.210383 0.549977 0.717768 O\n0.191154 0.258087 0.888728 O\n0.548029 0.444979 0.142911 O\n0.764567 0.067378 0.588957 O\n0.424642 0.258155 0.035348 O\n0.031664 0.367656 0.745625 O\n0.871031 0.947300 0.757682 O\n0.726590 0.314456 0.457901 O\n0.665520 0.520618 0.741194 O\n0.789617 0.450023 0.282232 O\n",
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"elements": [
"K",
"Li",
"P",
"O"
],
"chemical_system": "K-Li-O-P",
"density": 2.3045045957007018,
"density_atomic": 0.06803525696884012,
"volume": 1175.8609221780362,
"volume_molar": 8.851499984424425,
"formula_full": "K8 Li8 P16 O48",
"formula_reduced": "KLi(PO3)2",
"formula_anonymous": "ABC2D6",
"energy": -564.98579539,
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"band_gap": 5.3696,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:38:26.209000Z",
"spacegroup": 15
},
{
"id": "mp-1214852",
"created_at": "2022-09-04T14:41:48.522629Z",
"structure_string": "Ba8 Tb4 V12 O44\n1.0\n0.000000 -7.797883 0.000000\n-12.088786 0.000000 2.869288\n-0.009724 0.000000 -11.339721\nBa Tb V O\n8 4 12 44\ndirect\n0.274942 0.770468 0.942287 Ba\n0.725058 0.229532 0.057713 Ba\n0.774942 0.229532 0.557713 Ba\n0.225058 0.770468 0.442287 Ba\n0.747733 0.554412 0.889380 Ba\n0.252267 0.445588 0.110620 Ba\n0.247733 0.445588 0.610620 Ba\n0.752267 0.554412 0.389380 Ba\n0.501721 0.997460 0.714097 Tb\n0.498279 0.002540 0.285903 Tb\n0.001721 0.002540 0.785903 Tb\n0.998279 0.997460 0.214097 Tb\n0.755326 0.906504 0.976665 V\n0.244674 0.093496 0.023335 V\n0.255326 0.093496 0.523335 V\n0.744674 0.906504 0.476665 V\n0.519679 0.684369 0.673268 V\n0.480321 0.315631 0.326732 V\n0.019679 0.315631 0.826732 V\n0.980321 0.684369 0.173268 V\n0.980741 0.688316 0.671359 V\n0.019259 0.311684 0.328641 V\n0.480741 0.311684 0.828641 V\n0.519259 0.688316 0.171359 V\n0.445650 0.819574 0.717028 O\n0.554350 0.180426 0.282972 O\n0.945650 0.180426 0.782972 O\n0.054350 0.819574 0.217028 O\n0.549731 0.175539 0.805096 O\n0.450269 0.824461 0.194904 O\n0.049731 0.824461 0.694904 O\n0.950269 0.175539 0.305096 O\n0.750449 0.665113 0.666901 O\n0.249551 0.334887 0.333099 O\n0.250449 0.334887 0.833099 O\n0.749551 0.665113 0.166901 O\n0.944159 0.375706 0.966972 O\n0.055841 0.624294 0.033028 O\n0.444159 0.624294 0.533028 O\n0.555841 0.375706 0.466972 O\n0.939573 0.390911 0.730986 O\n0.060427 0.609089 0.269014 O\n0.439573 0.609089 0.769014 O\n0.560427 0.390911 0.230986 O\n0.783111 0.987173 0.626230 O\n0.216889 0.012827 0.373770 O\n0.283111 0.012827 0.873770 O\n0.716889 0.987173 0.126230 O\n0.974418 0.884356 0.975061 O\n0.025582 0.115644 0.024939 O\n0.474419 0.115644 0.524939 O\n0.525582 0.884356 0.475061 O\n0.643160 0.786872 0.946712 O\n0.356840 0.213128 0.053288 O\n0.143160 0.213128 0.553288 O\n0.856840 0.786872 0.446712 O\n0.719993 0.983612 0.863960 O\n0.280007 0.016388 0.136040 O\n0.219993 0.016388 0.636040 O\n0.780007 0.983612 0.363960 O\n0.558636 0.370255 0.718511 O\n0.441364 0.629745 0.281489 O\n0.058636 0.629745 0.781489 O\n0.941364 0.370255 0.218511 O\n0.563757 0.386332 0.961430 O\n0.436243 0.613668 0.038570 O\n0.063757 0.613668 0.538570 O\n0.936243 0.386332 0.461430 O\n",
"nsites": 68,
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"elements": [
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"V",
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],
"chemical_system": "Ba-O-Tb-V",
"density": 4.736311440370725,
"density_atomic": 0.0636002400557519,
"volume": 1069.1783543645633,
"volume_molar": 9.468739040483177,
"formula_full": "Ba8 Tb4 V12 O44",
"formula_reduced": "Ba2TbV3O11",
"formula_anonymous": "AB2C3D11",
"energy": -565.0135891,
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"updated_at": "2021-11-28T01:35:23.783000Z",
"spacegroup": 14
},
{
"id": "mp-780785",
"created_at": "2022-09-04T14:48:03.636785Z",
"structure_string": "Li8 Fe7 Co1 P12 O48\n1.0\n8.663375 0.000000 0.000000\n0.008968 8.792683 0.000000\n0.001458 0.006786 12.224600\nLi Fe Co P O\n8 7 1 12 48\ndirect\n0.782770 0.277855 0.181266 Li\n0.782629 0.222363 0.818669 Li\n0.717787 0.777849 0.319072 Li\n0.716955 0.722225 0.681213 Li\n0.283095 0.277703 0.318799 Li\n0.282715 0.222838 0.681314 Li\n0.216918 0.777957 0.181152 Li\n0.217334 0.721837 0.818422 Li\n0.750628 0.040618 0.612889 Fe\n0.751312 0.458538 0.387248 Fe\n0.749138 0.958943 0.112826 Fe\n0.749265 0.541081 0.887233 Fe\n0.250543 0.459151 0.112338 Fe\n0.250895 0.040571 0.887336 Fe\n0.249548 0.959054 0.387219 Fe\n0.247923 0.541482 0.611575 Co\n0.962302 0.749385 0.499824 P\n0.539574 0.249992 0.999977 P\n0.460179 0.750010 0.000143 P\n0.039614 0.250711 0.499679 P\n0.894060 0.606871 0.147106 P\n0.893902 0.893158 0.852868 P\n0.604142 0.395170 0.646521 P\n0.605876 0.106955 0.353062 P\n0.394131 0.892623 0.646287 P\n0.393862 0.607477 0.353590 P\n0.105526 0.393074 0.851892 P\n0.105967 0.107004 0.147115 P\n0.943811 0.357869 0.428867 O\n0.944230 0.143266 0.571390 O\n0.927073 0.104575 0.155925 O\n0.926741 0.395767 0.843392 O\n0.854667 0.835875 0.580527 O\n0.853587 0.661203 0.421462 O\n0.843600 0.566180 0.030695 O\n0.843481 0.933758 0.969339 O\n0.837611 0.767673 0.180136 O\n0.837442 0.732474 0.819956 O\n0.825457 0.486075 0.225904 O\n0.825393 0.014364 0.774055 O\n0.674356 0.985917 0.274191 O\n0.673363 0.514547 0.725883 O\n0.659580 0.233237 0.680022 O\n0.662351 0.267620 0.320020 O\n0.655406 0.434172 0.530255 O\n0.656829 0.065956 0.469592 O\n0.647959 0.162389 0.079367 O\n0.647928 0.337650 0.920770 O\n0.572810 0.894637 0.655982 O\n0.572554 0.604603 0.344729 O\n0.556595 0.857314 0.071169 O\n0.556553 0.642574 0.928869 O\n0.443129 0.357434 0.071206 O\n0.443307 0.142817 0.928836 O\n0.424395 0.397841 0.655388 O\n0.427036 0.104431 0.344093 O\n0.352050 0.662182 0.079379 O\n0.351984 0.837633 0.920597 O\n0.343490 0.933475 0.530376 O\n0.343753 0.565385 0.470291 O\n0.337248 0.767628 0.319942 O\n0.336837 0.730520 0.679760 O\n0.326454 0.485856 0.274803 O\n0.325358 0.012786 0.725709 O\n0.174309 0.986218 0.226005 O\n0.174952 0.514459 0.773652 O\n0.162619 0.267906 0.179937 O\n0.162632 0.232152 0.819606 O\n0.156263 0.434079 0.968295 O\n0.156680 0.066353 0.030704 O\n0.148857 0.338250 0.580207 O\n0.148235 0.162653 0.420922 O\n0.072944 0.895630 0.844067 O\n0.073094 0.604067 0.156088 O\n0.057484 0.857167 0.428984 O\n0.058920 0.640884 0.572023 O\n",
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],
"chemical_system": "Co-Fe-Li-O-P",
"density": 2.933461571071589,
"density_atomic": 0.08161507898825245,
"volume": 931.2004710666191,
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"formula_full": "Li8 Fe7 Co1 P12 O48",
"formula_reduced": "Li8Fe7Co(PO4)12",
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"energy": -565.01664452,
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{
"id": "mp-1202434",
"created_at": "2022-09-04T14:44:42.129675Z",
"structure_string": "K4 Nb12 Se8 O48\n1.0\n4.072747 0.000000 0.000000\n0.000000 15.181508 0.000000\n0.000000 0.000000 17.549710\nK Nb Se O\n4 12 8 48\ndirect\n0.200588 0.067128 0.750000 K\n0.799412 0.932872 0.250000 K\n0.200588 0.432872 0.250000 K\n0.799412 0.567128 0.750000 K\n0.262948 0.788824 0.750000 Nb\n0.737052 0.211176 0.250000 Nb\n0.262948 0.711176 0.250000 Nb\n0.737052 0.288824 0.750000 Nb\n0.742065 0.148314 0.566675 Nb\n0.257935 0.851686 0.066675 Nb\n0.742065 0.351686 0.433325 Nb\n0.257935 0.648314 0.933325 Nb\n0.257935 0.851686 0.433325 Nb\n0.742065 0.148314 0.933325 Nb\n0.257935 0.648314 0.566675 Nb\n0.742065 0.351686 0.066675 Nb\n0.588498 0.918783 0.601314 Se\n0.411502 0.081217 0.101314 Se\n0.588498 0.581217 0.398686 Se\n0.411502 0.418783 0.898686 Se\n0.411502 0.081217 0.398686 Se\n0.588498 0.918783 0.898686 Se\n0.411502 0.418783 0.601314 Se\n0.588498 0.581217 0.101314 Se\n0.302527 0.932470 0.528903 O\n0.697473 0.067530 0.028903 O\n0.302527 0.567530 0.471097 O\n0.697473 0.432470 0.971097 O\n0.697473 0.067530 0.471097 O\n0.302527 0.932470 0.971097 O\n0.697473 0.432470 0.528903 O\n0.302527 0.567530 0.028903 O\n0.672708 0.026596 0.627799 O\n0.327292 0.973404 0.127799 O\n0.672708 0.473404 0.372201 O\n0.327292 0.526596 0.872201 O\n0.327292 0.973404 0.372201 O\n0.672708 0.026596 0.872201 O\n0.327292 0.526596 0.627799 O\n0.672708 0.473404 0.127799 O\n0.309485 0.895652 0.673199 O\n0.690515 0.104348 0.173199 O\n0.309485 0.604348 0.326801 O\n0.690515 0.395652 0.826801 O\n0.690515 0.104348 0.326801 O\n0.309485 0.895652 0.826801 O\n0.690515 0.395652 0.673199 O\n0.309485 0.604348 0.173199 O\n0.313122 0.703600 0.667670 O\n0.686878 0.296400 0.167670 O\n0.313122 0.796400 0.332330 O\n0.686878 0.203600 0.832330 O\n0.686878 0.296400 0.332330 O\n0.313122 0.703600 0.832330 O\n0.686878 0.203600 0.667670 O\n0.313122 0.796400 0.167670 O\n0.814128 0.796577 0.750000 O\n0.185872 0.203423 0.250000 O\n0.814128 0.703423 0.250000 O\n0.185872 0.296577 0.750000 O\n0.685895 0.250000 0.500000 O\n0.314105 0.750000 0.000000 O\n0.314105 0.750000 0.500000 O\n0.685895 0.250000 0.000000 O\n0.187783 0.142464 0.567243 O\n0.812217 0.857536 0.067243 O\n0.187783 0.357536 0.432757 O\n0.812217 0.642464 0.932757 O\n0.812217 0.857536 0.432757 O\n0.187783 0.142464 0.932757 O\n0.812217 0.642464 0.567243 O\n0.187783 0.357536 0.067243 O\n",
"nsites": 72,
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"formula_full": "K4 Nb12 Se8 O48",
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{
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}