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{
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{
"id": "mp-1214913",
"created_at": "2022-09-04T14:47:04.157098Z",
"structure_string": "Ba8 Yb4 V12 O44\n1.0\n0.000000 -7.866330 0.000000\n-12.129802 0.000000 2.806866\n0.021629 0.000000 -11.260524\nBa Yb V O\n8 4 12 44\ndirect\n0.276890 0.773510 0.942828 Ba\n0.723110 0.226490 0.057172 Ba\n0.776890 0.226490 0.557172 Ba\n0.223110 0.773510 0.442828 Ba\n0.748380 0.553116 0.888731 Ba\n0.251620 0.446884 0.111269 Ba\n0.248380 0.446884 0.611269 Ba\n0.751620 0.553116 0.388731 Ba\n0.500243 0.997289 0.718151 Yb\n0.499757 0.002711 0.281849 Yb\n0.000243 0.002711 0.781849 Yb\n0.999757 0.997289 0.218151 Yb\n0.756903 0.910843 0.977494 V\n0.243097 0.089157 0.022506 V\n0.256903 0.089157 0.522506 V\n0.743097 0.910843 0.477494 V\n0.520347 0.683711 0.673066 V\n0.479653 0.316289 0.326934 V\n0.020347 0.316289 0.826934 V\n0.979653 0.683711 0.173066 V\n0.980861 0.687601 0.670885 V\n0.019139 0.312399 0.329115 V\n0.480861 0.312399 0.829115 V\n0.519139 0.687601 0.170885 V\n0.444130 0.815263 0.717057 O\n0.555870 0.184737 0.282943 O\n0.944130 0.184737 0.782943 O\n0.055870 0.815263 0.217057 O\n0.552088 0.179744 0.807651 O\n0.447912 0.820256 0.192349 O\n0.052088 0.820256 0.692349 O\n0.947912 0.179744 0.307651 O\n0.750771 0.665682 0.667517 O\n0.249229 0.334318 0.332483 O\n0.250771 0.334318 0.832483 O\n0.749229 0.665682 0.167517 O\n0.946112 0.375932 0.968845 O\n0.053888 0.624068 0.031155 O\n0.446112 0.624068 0.531155 O\n0.553888 0.375932 0.468845 O\n0.940987 0.392391 0.730274 O\n0.059013 0.607609 0.269726 O\n0.440987 0.607609 0.769726 O\n0.559013 0.392391 0.230274 O\n0.784273 0.989939 0.623263 O\n0.215727 0.010061 0.376737 O\n0.284273 0.010061 0.876737 O\n0.715727 0.989939 0.123263 O\n0.978073 0.888757 0.975617 O\n0.021927 0.111243 0.024383 O\n0.478073 0.111243 0.524383 O\n0.521927 0.888757 0.475617 O\n0.646658 0.788033 0.947968 O\n0.353342 0.211967 0.052032 O\n0.146658 0.211967 0.552032 O\n0.853342 0.788033 0.447968 O\n0.719255 0.985958 0.867014 O\n0.280745 0.014042 0.132986 O\n0.219255 0.014042 0.632986 O\n0.780745 0.985958 0.367014 O\n0.558052 0.369832 0.716388 O\n0.441948 0.630168 0.283612 O\n0.058052 0.630168 0.783612 O\n0.941948 0.369832 0.216388 O\n0.563457 0.387632 0.962950 O\n0.436543 0.612368 0.037050 O\n0.063457 0.612368 0.537050 O\n0.936543 0.387632 0.462950 O\n",
"nsites": 68,
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"elements": [
"Ba",
"Yb",
"V",
"O"
],
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"density": 4.802482664838574,
"density_atomic": 0.06331658954059945,
"volume": 1073.968141578401,
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"formula_full": "Ba8 Yb4 V12 O44",
"formula_reduced": "Ba2YbV3O11",
"formula_anonymous": "AB2C3D11",
"energy": -539.96677784,
"energy_per_atom": -7.940687909411764,
"energy_above_hull": null,
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"energy_uncorrected": -489.33877784,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.955000Z",
"spacegroup": 14
},
{
"id": "mp-756853",
"created_at": "2022-09-04T14:47:04.394681Z",
"structure_string": "Li2 B2 Sb2 O6\n1.0\n5.143890 0.000000 0.000000\n-2.556248 5.127789 0.000000\n-0.842757 -0.880011 6.230011\nLi B Sb O\n2 2 2 6\ndirect\n0.125332 0.401905 0.653508 Li\n0.874668 0.598095 0.346492 Li\n0.835914 0.810620 0.733130 B\n0.164086 0.189380 0.266870 B\n0.470260 0.007461 0.761645 Sb\n0.529740 0.992539 0.238355 Sb\n0.948334 0.081022 0.773324 O\n0.532192 0.671028 0.727436 O\n0.008077 0.691299 0.687268 O\n0.991923 0.308701 0.312732 O\n0.467808 0.328972 0.272564 O\n0.051666 0.918978 0.226676 O\n",
"nsites": 12,
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"elements": [
"Li",
"B",
"Sb",
"O"
],
"chemical_system": "B-Li-O-Sb",
"density": 3.7895998760329723,
"density_atomic": 0.07302483988210477,
"volume": 164.32764548848647,
"volume_molar": 8.246701765758704,
"formula_full": "Li2 B2 Sb2 O6",
"formula_reduced": "LiBSbO3",
"formula_anonymous": "ABCD3",
"energy": -81.75709059,
"energy_per_atom": -6.8130908825,
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"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.062000Z",
"spacegroup": 2
},
{
"id": "mp-780617",
"created_at": "2022-09-04T14:47:04.453947Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.300094 0.000000 0.000000\n2.372661 5.295457 0.000000\n2.446159 1.015775 17.818664\nLi Mn B O\n4 8 8 24\ndirect\n0.820009 0.779152 0.389804 Li\n0.179991 0.220848 0.610196 Li\n0.324832 0.024814 0.140575 Li\n0.675168 0.975186 0.859425 Li\n0.285904 0.773017 0.473304 Mn\n0.715788 0.717324 0.029838 Mn\n0.714096 0.226983 0.526696 Mn\n0.217091 0.465530 0.280236 Mn\n0.284212 0.282676 0.970162 Mn\n0.782909 0.534470 0.719764 Mn\n0.785338 0.019216 0.223264 Mn\n0.214662 0.980784 0.776736 Mn\n0.698900 0.562047 0.193947 B\n0.200204 0.819784 0.937769 B\n0.807407 0.684795 0.553899 B\n0.192593 0.315205 0.446101 B\n0.301100 0.437953 0.806053 B\n0.704622 0.061806 0.690354 B\n0.295378 0.938194 0.309646 B\n0.799796 0.180216 0.062231 B\n0.443831 0.868327 0.369950 O\n0.609749 0.600107 0.538576 O\n0.073401 0.871607 0.304208 O\n0.858160 0.856532 0.497030 O\n0.550178 0.659086 0.134175 O\n0.956428 0.590920 0.612738 O\n0.651784 0.376674 0.244280 O\n0.129822 0.660142 0.992095 O\n0.390251 0.399893 0.461424 O\n0.886571 0.655293 0.212778 O\n0.348216 0.623326 0.755720 O\n0.043572 0.409080 0.387262 O\n0.449822 0.340914 0.865825 O\n0.141840 0.143468 0.502970 O\n0.586197 0.105564 0.051645 O\n0.113429 0.344707 0.787222 O\n0.371940 0.075595 0.247212 O\n0.870178 0.339858 0.007905 O\n0.556169 0.131673 0.630050 O\n0.949629 0.093052 0.123126 O\n0.628060 0.924405 0.752788 O\n0.413803 0.894436 0.948355 O\n0.926599 0.128393 0.695792 O\n0.050371 0.906948 0.876874 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.11365356703095,
"density_atomic": 0.08798132941184804,
"volume": 500.1061053991612,
"volume_molar": 6.844794003748056,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.86891323,
"energy_per_atom": -8.178838937045454,
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"updated_at": "2021-11-28T01:37:56.307000Z",
"spacegroup": 2
},
{
"id": "mp-1196709",
"created_at": "2022-09-04T14:47:04.522298Z",
"structure_string": "Mn4 Nb2 C16 N16 O16\n1.0\n-5.757773 5.757773 6.646785\n5.757773 -5.757773 6.646785\n5.757773 5.757773 -6.646785\nMn Nb C N O\n4 2 16 16 16\ndirect\n0.191422 0.687931 0.879353 Mn\n0.808578 0.312069 0.120647 Mn\n0.687931 0.808578 0.496509 Mn\n0.312069 0.191422 0.503491 Mn\n0.253784 0.253784 0.000000 Nb\n0.746216 0.746216 0.000000 Nb\n0.243463 0.021365 0.940292 C\n0.081074 0.303171 0.059708 C\n0.021365 0.081074 0.777903 C\n0.303171 0.243463 0.222097 C\n0.756537 0.978635 0.059708 C\n0.918926 0.696829 0.940292 C\n0.978635 0.918926 0.222097 C\n0.696829 0.756537 0.777903 C\n0.184559 0.393578 0.894761 C\n0.498817 0.289798 0.105239 C\n0.393578 0.498817 0.209019 C\n0.289798 0.184559 0.790981 C\n0.815441 0.606422 0.105239 C\n0.501183 0.710202 0.894761 C\n0.606422 0.501183 0.790981 C\n0.710202 0.815441 0.209019 C\n0.229757 0.899034 0.913991 N\n0.985043 0.315765 0.086009 N\n0.899034 0.985043 0.669278 N\n0.315765 0.229757 0.330722 N\n0.770243 0.100966 0.086009 N\n0.014957 0.684235 0.913991 N\n0.100966 0.014957 0.330722 N\n0.684235 0.770243 0.669278 N\n0.165177 0.483715 0.860481 N\n0.623234 0.304695 0.139519 N\n0.483715 0.623234 0.318538 N\n0.304695 0.165177 0.681462 N\n0.834823 0.516285 0.139519 N\n0.376766 0.695305 0.860481 N\n0.516285 0.376766 0.681462 N\n0.695305 0.834823 0.318538 N\n0.072797 0.607170 0.679967 O\n0.927203 0.392830 0.320033 O\n0.607170 0.927203 0.534373 O\n0.392830 0.072797 0.465627 O\n0.309502 0.772878 0.082380 O\n0.690498 0.227122 0.917620 O\n0.772878 0.690498 0.463377 O\n0.227122 0.309502 0.536623 O\n0.673071 0.186529 0.375524 O\n0.811005 0.297547 0.624476 O\n0.186529 0.811005 0.513458 O\n0.297547 0.673071 0.486542 O\n0.326929 0.813471 0.624476 O\n0.188995 0.702453 0.375524 O\n0.813471 0.188995 0.486542 O\n0.702453 0.326929 0.513458 O\n",
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"elements": [
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],
"chemical_system": "C-Mn-N-Nb-O",
"density": 2.030580315378461,
"density_atomic": 0.06126508772565325,
"volume": 881.4155337835064,
"volume_molar": 9.829645208323724,
"formula_full": "Mn4 Nb2 C16 N16 O16",
"formula_reduced": "Mn2NbC8(NO)8",
"formula_anonymous": "AB2C8D8E8",
"energy": -394.74855685,
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"updated_at": "2021-11-28T01:37:54.826000Z",
"spacegroup": 87
},
{
"id": "mp-756326",
"created_at": "2022-09-04T14:47:03.871228Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n0.477552 5.063988 0.045518\n0.079833 0.111753 12.941180\n8.429209 0.110094 0.052667\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.797893 0.121692 0.104135 Li\n0.797825 0.621732 0.104137 Li\n0.254785 0.228893 0.276262 Li\n0.254640 0.728912 0.276228 Li\n0.740976 0.242510 0.741872 Li\n0.740691 0.742577 0.741826 Li\n0.738788 0.498090 0.733587 Li\n0.738704 0.998037 0.733523 Li\n0.220331 0.376528 0.899297 Li\n0.220344 0.876615 0.899275 Li\n0.789963 0.879956 0.328531 Fe\n0.216062 0.623172 0.665660 Fe\n0.789975 0.380117 0.328579 Fe\n0.216279 0.123090 0.665591 Fe\n0.721651 0.130203 0.412813 P\n0.721499 0.630236 0.412792 P\n0.254769 0.372318 0.582754 P\n0.254687 0.872309 0.582753 P\n0.688430 0.371088 0.040743 C\n0.688520 0.871096 0.040703 C\n0.333272 0.128820 0.960999 C\n0.333179 0.628871 0.960991 C\n0.933077 0.379516 0.071907 O\n0.933128 0.879512 0.071887 O\n0.409750 0.145417 0.096937 O\n0.409682 0.645408 0.096934 O\n0.513180 0.365231 0.164568 O\n0.513228 0.865263 0.164512 O\n0.791973 0.031843 0.310044 O\n0.791943 0.531873 0.310045 O\n0.845017 0.219579 0.302930 O\n0.845021 0.719603 0.302909 O\n0.128158 0.365821 0.425667 O\n0.128085 0.865838 0.425671 O\n0.420307 0.148047 0.441454 O\n0.420149 0.648095 0.441280 O\n0.563293 0.374909 0.541996 O\n0.563241 0.874884 0.542027 O\n0.838161 0.124833 0.573955 O\n0.838078 0.624838 0.573918 O\n0.175725 0.281639 0.700064 O\n0.175531 0.781661 0.700138 O\n0.159048 0.467070 0.686373 O\n0.158991 0.967037 0.686408 O\n0.511367 0.116445 0.835169 O\n0.511345 0.616620 0.835140 O\n0.623369 0.370171 0.896653 O\n0.623453 0.870180 0.896604 O\n0.086012 0.124909 0.934772 O\n0.085956 0.624905 0.934761 O\n",
"nsites": 50,
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"elements": [
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"P",
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],
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"density_atomic": 0.09063582111590177,
"volume": 551.6582669457127,
"volume_molar": 6.6443274699294745,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.58244799,
"energy_per_atom": -7.311648959799999,
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"total_magnetization": 5.26e-05,
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"updated_at": "2021-11-28T01:37:55.233000Z",
"spacegroup": 1
},
{
"id": "mp-1029965",
"created_at": "2022-09-04T14:47:03.975564Z",
"structure_string": "K30 Os14 N38\n1.0\n6.878681 0.000000 0.000000\n-2.018454 -12.201012 0.000000\n-1.541939 0.025534 -19.016716\nK Os N\n30 14 38\ndirect\n0.507733 0.624665 0.436494 K\n0.492267 0.375335 0.563506 K\n0.634494 0.127213 0.652855 K\n0.365506 0.872787 0.347145 K\n0.715670 0.027373 0.201876 K\n0.284330 0.972627 0.798124 K\n0.930761 0.039770 0.392837 K\n0.069239 0.960230 0.607163 K\n0.766473 0.761266 0.283411 K\n0.233527 0.238734 0.716589 K\n0.862107 0.175020 0.833871 K\n0.137893 0.824980 0.166129 K\n0.861544 0.903026 0.894813 K\n0.138456 0.096974 0.105187 K\n0.713940 0.078824 0.010976 K\n0.286060 0.921176 0.989024 K\n0.590419 0.887664 0.538128 K\n0.409581 0.112336 0.461872 K\n0.596983 0.465713 0.277916 K\n0.403017 0.534287 0.722084 K\n0.984854 0.339487 0.019998 K\n0.015146 0.660513 0.980002 K\n0.918782 0.657493 0.782149 K\n0.081218 0.342507 0.217851 K\n0.784806 0.274380 0.372471 K\n0.215194 0.725620 0.627529 K\n0.596434 0.372430 0.843187 K\n0.403566 0.627570 0.156813 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.586195 0.276676 0.127367 Os\n0.413805 0.723324 0.872633 Os\n0.873908 0.402918 0.687490 Os\n0.126092 0.597082 0.312510 Os\n0.721918 0.646311 0.603105 Os\n0.278082 0.353689 0.396895 Os\n0.974730 0.778697 0.450961 Os\n0.025270 0.221303 0.549039 Os\n0.877757 0.550936 0.135471 Os\n0.122243 0.449064 0.864529 Os\n0.674671 0.864387 0.724401 Os\n0.325329 0.135613 0.275599 Os\n0.684388 0.792528 0.052110 Os\n0.315612 0.207472 0.947890 Os\n0.800131 0.212280 0.125437 N\n0.199869 0.787720 0.874563 N\n0.964213 0.312585 0.619965 N\n0.035787 0.687415 0.380035 N\n0.542905 0.091457 0.320641 N\n0.457095 0.908543 0.679359 N\n0.599908 0.772614 0.799355 N\n0.400092 0.227386 0.200645 N\n0.678331 0.425524 0.147431 N\n0.321669 0.574476 0.852569 N\n0.531949 0.398591 0.420330 N\n0.468051 0.601409 0.579670 N\n0.819758 0.111751 0.529613 N\n0.180242 0.888249 0.470387 N\n0.894585 0.705474 0.530695 N\n0.105415 0.294526 0.469305 N\n0.921070 0.884325 0.049129 N\n0.078930 0.115675 0.950871 N\n0.757004 0.834097 0.415400 N\n0.242996 0.165903 0.584600 N\n0.788846 0.784863 0.660572 N\n0.211154 0.215137 0.339428 N\n0.917366 0.474427 0.908329 N\n0.082634 0.525573 0.091671 N\n0.578964 0.764912 0.958752 N\n0.421036 0.235088 0.041248 N\n0.739421 0.662637 0.092842 N\n0.260579 0.337363 0.907158 N\n0.851433 0.983603 0.755074 N\n0.148567 0.016397 0.244926 N\n0.953895 0.610785 0.230019 N\n0.046105 0.389215 0.769981 N\n0.863476 0.541399 0.649292 N\n0.136524 0.458601 0.350708 N\n0.623210 0.351994 0.708035 N\n0.376790 0.648006 0.291965 N\n0.516411 0.852822 0.102433 N\n0.483589 0.147178 0.897567 N\n",
"nsites": 82,
"nelements": 3,
"elements": [
"K",
"Os",
"N"
],
"chemical_system": "K-N-Os",
"density": 4.545035688675054,
"density_atomic": 0.051378013438130095,
"volume": 1596.013440627579,
"volume_molar": 11.721240968672175,
"formula_full": "K30 Os14 N38",
"formula_reduced": "K15Os7N19",
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"formation_energy_per_atom": null,
"energy_uncorrected": -91.32772573,
"band_gap": 1.7828999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.913000Z",
"spacegroup": 55
}
]
}