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{
"id": "mp-451",
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"structure_string": "Zr1 B1\n1.0\n0.000000 2.456321 2.456321\n2.456321 0.000000 2.456321\n2.456321 2.456321 0.000000\nZr B\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 B\n",
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{
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"structure_string": "Zn4 Sb4 O12\n1.0\n8.063739 0.000000 0.000000\n0.000000 5.490532 0.000000\n0.000000 0.161706 5.557438\nZn Sb O\n4 4 12\ndirect\n0.750000 0.523373 0.494809 Zn\n0.250000 0.476627 0.505191 Zn\n0.750000 0.013624 0.028084 Zn\n0.250000 0.986376 0.971916 Zn\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.429485 0.650358 0.309853 O\n0.069860 0.179332 0.138303 O\n0.929485 0.349642 0.690147 O\n0.569860 0.820668 0.861697 O\n0.430140 0.179332 0.138303 O\n0.930140 0.820668 0.861697 O\n0.250000 0.605289 0.865423 O\n0.070515 0.650358 0.309853 O\n0.750000 0.874854 0.371193 O\n0.570515 0.349642 0.690147 O\n0.750000 0.394711 0.134577 O\n0.250000 0.125146 0.628807 O\n",
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"formula_full": "Zn4 Sb4 O12",
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},
{
"id": "mp-1183273",
"created_at": "2022-09-04T14:40:52.265210Z",
"structure_string": "Ba2 Na1 In1\n1.0\n0.000000 4.379189 4.379189\n4.379189 0.000000 4.379189\n4.379189 4.379189 0.000000\nBa Na In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 In\n",
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"elements": [
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"density": 4.077760687640862,
"density_atomic": 0.02381490909852889,
"volume": 167.9620099934411,
"volume_molar": 25.28727166282572,
"formula_full": "Ba2 Na1 In1",
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"updated_at": "2021-11-28T01:34:57.307000Z",
"spacegroup": 225
},
{
"id": "mp-1079507",
"created_at": "2022-09-04T14:40:25.577185Z",
"structure_string": "Ce2 Fe2 Sb4\n1.0\n4.338604 0.000000 0.000000\n0.000000 4.338604 0.000000\n0.000000 0.000000 9.645558\nCe Fe Sb\n2 2 4\ndirect\n0.000000 0.500000 0.734234 Ce\n0.500000 0.000000 0.265766 Ce\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.358483 Sb\n0.500000 0.000000 0.641517 Sb\n",
"nsites": 8,
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"elements": [
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"Fe",
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],
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"density": 8.038810955236894,
"density_atomic": 0.044061837605900045,
"volume": 181.5630131351755,
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"formula_full": "Ce2 Fe2 Sb4",
"formula_reduced": "CeFeSb2",
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"energy": -50.30622089,
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"updated_at": "2021-11-28T01:34:57.306000Z",
"spacegroup": 129
},
{
"id": "mp-1076895",
"created_at": "2022-09-04T14:41:00.904723Z",
"structure_string": "K20 Na12 Ta8 Nb24 O80\n1.0\n-0.017127 0.014424 11.524976\n11.559570 -0.021473 -0.016495\n-5.801407 15.791696 -5.734123\nK Na Ta Nb O\n20 12 8 24 80\ndirect\n0.305125 0.061972 0.122897 K\n0.310684 0.563434 0.116231 K\n0.796151 0.062077 0.108942 K\n0.811881 0.561978 0.122688 K\n0.812135 0.570255 0.622852 K\n0.200997 0.934943 0.387867 K\n0.190946 0.928611 0.878082 K\n0.691317 0.443580 0.383059 K\n0.684714 0.424831 0.879355 K\n0.694805 0.938037 0.379706 K\n0.688876 0.920979 0.875221 K\n0.044378 0.296252 0.113260 K\n0.063389 0.797263 0.117364 K\n0.555657 0.312796 0.121304 K\n0.561388 0.808526 0.122557 K\n0.438055 0.193268 0.380920 K\n0.452583 0.699757 0.389660 K\n0.445207 0.704624 0.890088 K\n0.947353 0.692001 0.379786 K\n0.936615 0.692361 0.875713 K\n0.296984 0.076144 0.603979 Na\n0.303974 0.569094 0.602941 Na\n0.801897 0.066193 0.598787 Na\n0.202953 0.441223 0.402809 Na\n0.198232 0.432515 0.896321 Na\n0.050085 0.281062 0.605844 Na\n0.058416 0.793853 0.608627 Na\n0.554154 0.292649 0.604294 Na\n0.556063 0.789499 0.608830 Na\n0.443276 0.210412 0.896562 Na\n0.954621 0.214117 0.404566 Na\n0.944722 0.211961 0.898567 Na\n0.998199 0.997673 0.999692 Ta\n0.998677 0.495877 0.999847 Ta\n0.498314 0.000725 0.999210 Ta\n0.507281 0.004292 0.507128 Ta\n0.498995 0.498694 0.998079 Ta\n0.247240 0.248127 0.999135 Ta\n0.249725 0.747541 0.999426 Ta\n0.750894 0.747634 0.001084 Ta\n0.004321 0.000493 0.501598 Nb\n0.007542 0.503367 0.504828 Nb\n0.506659 0.502139 0.503467 Nb\n0.254164 0.254982 0.503427 Nb\n0.257501 0.752109 0.504947 Nb\n0.744510 0.246436 0.997309 Nb\n0.756870 0.251256 0.501393 Nb\n0.759011 0.751770 0.503997 Nb\n0.098529 0.090563 0.253817 Nb\n0.085578 0.088319 0.747514 Nb\n0.146196 0.582112 0.254358 Nb\n0.141646 0.566144 0.749617 Nb\n0.627613 0.111962 0.251313 Nb\n0.582195 0.082036 0.745578 Nb\n0.615850 0.612298 0.251932 Nb\n0.590859 0.575270 0.746784 Nb\n0.350502 0.405350 0.253222 Nb\n0.345598 0.424629 0.747145 Nb\n0.374623 0.889711 0.254041 Nb\n0.372399 0.928131 0.746445 Nb\n0.870937 0.390500 0.252075 Nb\n0.866611 0.389926 0.747923 Nb\n0.898921 0.928162 0.253401 Nb\n0.875361 0.937445 0.748033 Nb\n0.127117 0.128507 0.503115 O\n0.119001 0.118794 0.994822 O\n0.132426 0.625919 0.501884 O\n0.120975 0.615332 0.987448 O\n0.626892 0.125108 0.501901 O\n0.611315 0.117681 0.988146 O\n0.631305 0.630939 0.505891 O\n0.625769 0.623797 0.999357 O\n0.121743 0.367581 0.994508 O\n0.134061 0.379571 0.508518 O\n0.121517 0.869073 0.994964 O\n0.139382 0.881455 0.514415 O\n0.614927 0.372487 0.995046 O\n0.632477 0.379306 0.510889 O\n0.624439 0.873923 0.999553 O\n0.637588 0.889905 0.519292 O\n0.380366 0.125696 0.503714 O\n0.368111 0.121859 0.991275 O\n0.378861 0.623126 0.501942 O\n0.368557 0.621056 0.992857 O\n0.876375 0.122508 0.492989 O\n0.871569 0.112903 0.988086 O\n0.882382 0.628499 0.502964 O\n0.875105 0.619567 0.996323 O\n0.368206 0.370282 0.994073 O\n0.379092 0.377991 0.507429 O\n0.371687 0.874970 0.998330 O\n0.389995 0.884430 0.515564 O\n0.875196 0.372914 0.998400 O\n0.888168 0.378735 0.513357 O\n0.871061 0.867424 0.991286 O\n0.885096 0.880877 0.507424 O\n0.052542 0.056439 0.123495 O\n0.061068 0.091004 0.636477 O\n0.073711 0.556986 0.125638 O\n0.092689 0.591516 0.643842 O\n0.557733 0.069352 0.121025 O\n0.566145 0.099407 0.638872 O\n0.556805 0.563627 0.122079 O\n0.569043 0.581590 0.637152 O\n0.439211 0.434048 0.373158 O\n0.429244 0.436227 0.864750 O\n0.442248 0.932179 0.379427 O\n0.434296 0.920005 0.858060 O\n0.939795 0.426121 0.375236 O\n0.934081 0.410786 0.867925 O\n0.949866 0.928155 0.369058 O\n0.938124 0.920650 0.856791 O\n0.303222 0.310622 0.124604 O\n0.318382 0.305962 0.636825 O\n0.308861 0.805796 0.121576 O\n0.341404 0.797067 0.642622 O\n0.805291 0.303501 0.122894 O\n0.830600 0.282807 0.633836 O\n0.824469 0.816785 0.126742 O\n0.851107 0.809057 0.645352 O\n0.185935 0.189140 0.373350 O\n0.176309 0.185064 0.864647 O\n0.196666 0.689030 0.372843 O\n0.195341 0.688434 0.860659 O\n0.689303 0.199243 0.373888 O\n0.673486 0.182177 0.859113 O\n0.687024 0.694891 0.377183 O\n0.676527 0.674843 0.866812 O\n0.489792 0.006212 0.248515 O\n0.409192 0.098588 0.746714 O\n0.481124 0.513822 0.249574 O\n0.417141 0.576733 0.737495 O\n0.934893 0.107487 0.264518 O\n0.911882 0.108595 0.748845 O\n0.985650 0.508571 0.246781 O\n0.972764 0.517818 0.747444 O\n0.189336 0.416534 0.265224 O\n0.171433 0.393504 0.749966 O\n0.233145 0.980662 0.249283 O\n0.197222 0.954634 0.735840 O\n0.746404 0.505071 0.249937 O\n0.706079 0.445302 0.738245 O\n0.735625 0.986721 0.247614 O\n0.698072 0.953078 0.734865 O\n",
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"elements": [
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],
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"density_atomic": 0.06846239704584182,
"volume": 2103.3444082242527,
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"formula_full": "K20 Na12 Ta8 Nb24 O80",
"formula_reduced": "K5Na3Ta2Nb6O20",
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"spacegroup": 1
},
{
"id": "mp-849506",
"created_at": "2022-09-04T14:40:16.478370Z",
"structure_string": "Li12 Fe8 P16 O56\n1.0\n-9.839331 0.000000 0.000000\n-0.007095 -9.848736 0.000000\n0.043429 2.324056 10.914492\nLi Fe P O\n12 8 16 56\ndirect\n0.283878 0.877737 0.548018 Li\n0.892651 0.913297 0.972538 Li\n0.600232 0.851729 0.959669 Li\n0.386461 0.586244 0.030090 Li\n0.786681 0.620407 0.448843 Li\n0.217117 0.391118 0.546230 Li\n0.928944 0.338371 0.466102 Li\n0.603702 0.411602 0.971424 Li\n0.908327 0.353229 0.955863 Li\n0.104552 0.089306 0.028509 Li\n0.430089 0.157280 0.534126 Li\n0.720787 0.104862 0.450615 Li\n0.074203 0.789516 0.324623 Fe\n0.792090 0.748324 0.178472 Fe\n0.289414 0.750615 0.825964 Fe\n0.576301 0.707061 0.664712 Fe\n0.424895 0.294030 0.314872 Fe\n0.710358 0.244089 0.175259 Fe\n0.213601 0.257625 0.832449 Fe\n0.929041 0.200115 0.676992 Fe\n0.549863 0.976043 0.245062 P\n0.287419 0.881895 0.118009 P\n0.076219 0.941123 0.760089 P\n0.853117 0.875491 0.572303 P\n0.351337 0.622096 0.424490 P\n0.573045 0.560382 0.240519 P\n0.947842 0.473834 0.242863 P\n0.790448 0.620240 0.884314 P\n0.203467 0.380214 0.117859 P\n0.049799 0.523641 0.754494 P\n0.427694 0.440527 0.756277 P\n0.646988 0.379962 0.573120 P\n0.151557 0.119650 0.421871 P\n0.929698 0.062347 0.242898 P\n0.706943 0.120818 0.887554 P\n0.449449 0.025896 0.757240 P\n0.586419 0.977171 0.375795 O\n0.159361 0.968933 0.438302 O\n0.919830 0.914499 0.270216 O\n0.403029 0.901940 0.223021 O\n0.640638 0.891242 0.144707 O\n0.173642 0.811612 0.176815 O\n0.349222 0.778365 0.000930 O\n0.728371 0.978894 0.916110 O\n0.938864 0.874499 0.695792 O\n0.061845 0.937535 0.893696 O\n0.467548 0.872632 0.783898 O\n0.718149 0.804661 0.594429 O\n0.195946 0.843278 0.706286 O\n0.928308 0.783463 0.465459 O\n0.427957 0.711599 0.533484 O\n0.689822 0.653226 0.300616 O\n0.215784 0.693356 0.409040 O\n0.965765 0.626661 0.224951 O\n0.433853 0.625326 0.301930 O\n0.559215 0.560961 0.106196 O\n0.234101 0.516774 0.086639 O\n0.839843 0.729504 0.996401 O\n0.668042 0.682850 0.825181 O\n0.906557 0.604330 0.780745 O\n0.414764 0.593440 0.734404 O\n0.153796 0.616424 0.839725 O\n0.653862 0.531291 0.556704 O\n0.902448 0.469776 0.371236 O\n0.075414 0.509644 0.620298 O\n0.339174 0.467920 0.431799 O\n0.860001 0.388564 0.140623 O\n0.581881 0.412083 0.269979 O\n0.095859 0.403697 0.230657 O\n0.322341 0.311395 0.173863 O\n0.134522 0.277588 0.009654 O\n0.767112 0.480248 0.913533 O\n0.429232 0.435319 0.890056 O\n0.575532 0.387775 0.704511 O\n0.037859 0.381994 0.796391 O\n0.786034 0.315038 0.582702 O\n0.322391 0.340748 0.683738 O\n0.558412 0.283507 0.477325 O\n0.068104 0.217532 0.519438 O\n0.823743 0.163713 0.313534 O\n0.293088 0.184546 0.411047 O\n0.534572 0.129084 0.223401 O\n0.928717 0.066992 0.108608 O\n0.078048 0.118283 0.293099 O\n0.257431 0.018202 0.086613 O\n0.648474 0.226620 0.997188 O\n0.830471 0.184169 0.836714 O\n0.354044 0.110657 0.849898 O\n0.596657 0.099710 0.775857 O\n0.093266 0.085698 0.730112 O\n0.835699 0.026129 0.561750 O\n0.414258 0.018742 0.624153 O\n",
"nsites": 92,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
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"density_atomic": 0.0869837713932183,
"volume": 1057.6685573232432,
"volume_molar": 6.92329231481163,
"formula_full": "Li12 Fe8 P16 O56",
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"energy": -686.0733173899999,
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},
{
"id": "mp-705194",
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"created_at": "2022-09-04T14:40:33.050549Z",
"structure_string": "Ca2 Lu4 Ge8 O24\n1.0\n7.064428 -7.081784 0.000000\n7.064428 7.081784 0.000000\n0.000000 0.000000 5.051833\nCa Lu Ge O\n2 4 8 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.250000 0.250000 0.500000 Lu\n0.750000 0.750000 0.500000 Lu\n0.981628 0.249370 0.997808 Ge\n0.018372 0.750630 0.002192 Ge\n0.481628 0.749370 0.002192 Ge\n0.518372 0.250630 0.997808 Ge\n0.250630 0.518372 0.002192 Ge\n0.749370 0.481628 0.997808 Ge\n0.750630 0.018372 0.997808 Ge\n0.249370 0.981628 0.002192 Ge\n0.323034 0.073977 0.252247 O\n0.670299 0.558222 0.265094 O\n0.829701 0.941778 0.265094 O\n0.176966 0.426023 0.252247 O\n0.676966 0.926023 0.747753 O\n0.329701 0.441778 0.734906 O\n0.170299 0.058222 0.734906 O\n0.823034 0.573977 0.747753 O\n0.426023 0.176966 0.747753 O\n0.941778 0.829701 0.734906 O\n0.558222 0.670299 0.734906 O\n0.073977 0.323034 0.747753 O\n0.573977 0.823034 0.252247 O\n0.058222 0.170299 0.265094 O\n0.441778 0.329701 0.265094 O\n0.926023 0.676966 0.252247 O\n0.869875 0.369875 0.150526 O\n0.121914 0.878086 0.170965 O\n0.378086 0.621914 0.170965 O\n0.630125 0.130125 0.150526 O\n0.130125 0.630125 0.849474 O\n0.878086 0.121914 0.829035 O\n0.621914 0.378086 0.829035 O\n0.369875 0.869875 0.849474 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Lu",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Lu-O",
"density": 5.732949571844113,
"density_atomic": 0.07517699049601831,
"volume": 505.4738125226314,
"volume_molar": 8.010616972381941,
"formula_full": "Ca2 Lu4 Ge8 O24",
"formula_reduced": "CaLu2(GeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -286.05161547,
"energy_per_atom": -7.52767409131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.56361547,
"band_gap": 3.1276,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.291000Z",
"spacegroup": 67
}
]
}