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{
"id": "mp-23038",
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"structure_string": "Cs2 V2 Br6\n1.0\n3.865717 -6.695619 0.000000\n3.865717 6.695619 0.000000\n0.000000 0.000000 6.574832\nCs V Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.155615 0.844385 0.250000 Br\n0.844385 0.688770 0.750000 Br\n0.155615 0.311230 0.250000 Br\n0.844385 0.155615 0.750000 Br\n0.311230 0.155615 0.750000 Br\n0.688770 0.844385 0.250000 Br\n",
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{
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"structure_string": "Cs2 Al2 As2 O7\n1.0\n-2.781204 4.524586 5.078449\n2.781204 -4.524586 5.078449\n2.781204 4.524586 -5.078449\nCs Al As O\n2 2 2 7\ndirect\n0.344478 0.000000 0.344478 Cs\n0.698922 0.500000 0.198922 Cs\n0.775607 0.837983 0.937624 Al\n0.099641 0.162017 0.937624 Al\n0.316338 0.700043 0.616295 As\n0.916252 0.299957 0.616295 As\n0.253175 0.997458 0.743707 O\n0.000089 0.000000 0.000089 O\n0.577901 0.837724 0.740177 O\n0.253175 0.509468 0.255717 O\n0.746250 0.002542 0.255717 O\n0.746250 0.490532 0.743707 O\n0.902453 0.162276 0.740177 O\n",
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"formula_full": "Cs2 Al2 As2 O7",
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{
"id": "mp-1227843",
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"structure_string": "Ba2 Sr2 Pb4 O12\n1.0\n6.073284 0.000000 0.000000\n0.000000 6.138756 0.000000\n0.000000 0.000000 8.612219\nBa Sr Pb O\n2 2 4 12\ndirect\n0.260012 0.965389 0.000000 Ba\n0.739988 0.465389 0.000000 Ba\n0.242521 0.042929 0.500000 Sr\n0.757479 0.542929 0.500000 Sr\n0.250395 0.499792 0.744028 Pb\n0.749605 0.999792 0.255972 Pb\n0.250395 0.499792 0.255972 Pb\n0.749605 0.999792 0.744028 Pb\n0.041250 0.787255 0.694949 O\n0.958750 0.287255 0.305051 O\n0.457565 0.206887 0.215697 O\n0.542435 0.706887 0.784303 O\n0.457565 0.206887 0.784303 O\n0.542435 0.706887 0.215697 O\n0.041250 0.787255 0.305051 O\n0.958750 0.287255 0.694949 O\n0.179486 0.511273 0.000000 O\n0.820514 0.011273 0.000000 O\n0.346125 0.456140 0.500000 O\n0.653875 0.956140 0.500000 O\n",
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"density": 7.605893941463241,
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"formula_full": "Ba2 Sr2 Pb4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 26
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{
"id": "mp-5694",
"created_at": "2022-09-04T14:48:04.009093Z",
"structure_string": "Na1 Ho1 S2\n1.0\n6.745936 -1.984221 0.000000\n6.745936 1.984221 0.000000\n6.162306 0.000000 3.386853\nNa Ho S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ho\n0.742370 0.742370 0.742370 S\n0.257630 0.257630 0.257630 S\n",
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{
"id": "mp-1217799",
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"structure_string": "Tb3 V4 Fe32\n1.0\n0.000000 0.000000 4.665236\n-4.229199 4.248042 -2.332618\n-12.675837 -12.732431 2.332618\nTb V Fe\n3 4 32\ndirect\n0.999854 0.999957 0.000248 Tb\n0.329581 0.994232 0.335069 Tb\n0.663117 0.994649 0.668415 Tb\n0.572287 0.357902 0.213328 V\n0.913297 0.370058 0.543465 V\n0.246869 0.370223 0.876485 V\n0.760668 0.641404 0.120068 V\n0.348567 0.772720 0.075587 Fe\n0.680931 0.771726 0.409863 Fe\n0.013787 0.770441 0.742868 Fe\n0.985392 0.228111 0.257326 Fe\n0.319139 0.228661 0.590384 Fe\n0.652260 0.228369 0.923849 Fe\n0.758501 0.774843 0.257839 Fe\n0.091931 0.775522 0.591661 Fe\n0.424995 0.775148 0.925158 Fe\n0.575032 0.225329 0.075265 Fe\n0.908576 0.225298 0.408146 Fe\n0.242184 0.225712 0.741344 Fe\n0.167205 0.000153 0.166778 Fe\n0.499658 0.999409 0.500394 Fe\n0.832442 0.999007 0.833627 Fe\n0.666171 0.000153 0.166778 Fe\n0.999356 0.999409 0.500394 Fe\n0.332936 0.999007 0.833627 Fe\n0.333808 0.500067 0.333356 Fe\n0.665936 0.498922 0.666910 Fe\n0.999344 0.499233 0.000056 Fe\n0.832901 0.500067 0.333356 Fe\n0.166077 0.498922 0.666910 Fe\n0.499833 0.499233 0.000056 Fe\n0.090971 0.636553 0.454610 Fe\n0.424195 0.636299 0.787910 Fe\n0.119533 0.358652 0.119585 Fe\n0.453610 0.359912 0.452692 Fe\n0.786951 0.359946 0.786046 Fe\n0.214095 0.641622 0.213431 Fe\n0.547542 0.641933 0.546850 Fe\n0.880466 0.641198 0.880266 Fe\n",
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{
"id": "mp-768225",
"created_at": "2022-09-04T14:48:04.023137Z",
"structure_string": "Cu4 Ni2 O8\n1.0\n-2.661621 2.661621 4.932104\n2.661621 -2.661621 4.932104\n2.661621 2.661621 -4.932104\nCu Ni O\n4 2 8\ndirect\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.750000 Cu\n0.750000 0.250000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.348915 0.831174 0.113039 O\n0.031865 0.014125 0.613039 O\n0.985875 0.598915 0.017740 O\n0.168826 0.281865 0.517740 O\n0.581174 0.968135 0.982260 O\n0.764125 0.651085 0.482260 O\n0.718135 0.235875 0.886961 O\n0.401085 0.418826 0.386961 O\n",
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"volume": 139.76056442442223,
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"formula_full": "Cu4 Ni2 O8",
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{
"id": "mp-1214810",
"created_at": "2022-09-04T14:48:04.176296Z",
"structure_string": "As2 Pb2 O8\n1.0\n-4.969656 0.000000 0.394648\n-0.090357 0.000000 -6.069918\n0.000000 -6.008886 0.000000\nAs Pb O\n2 2 8\ndirect\n0.000000 0.750000 0.743694 As\n0.000000 0.250000 0.256306 As\n0.500000 0.750000 0.270565 Pb\n0.500000 0.250000 0.729435 Pb\n0.819498 0.924849 0.910443 O\n0.180502 0.075151 0.089557 O\n0.180502 0.575151 0.910443 O\n0.819498 0.424849 0.089557 O\n0.758646 0.604761 0.590294 O\n0.241354 0.395239 0.409706 O\n0.241354 0.895239 0.590294 O\n0.758646 0.104761 0.409706 O\n",
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"formula_full": "As2 Pb2 O8",
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{
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"structure_string": "La2 Ga5 Au3\n1.0\n4.479646 0.000000 0.000000\n0.000000 4.479646 0.000000\n0.000000 0.000000 10.965007\nLa Ga Au\n2 5 3\ndirect\n0.500000 0.000000 0.257044 La\n0.000000 0.500000 0.742956 La\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.872297 Ga\n0.000000 0.500000 0.127703 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.644121 Au\n0.000000 0.500000 0.355879 Au\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-26521",
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{
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"structure_string": "Ti2 In1 Ni1\n1.0\n0.000000 3.203534 3.203534\n3.203534 0.000000 3.203534\n3.203534 3.203534 0.000000\nTi In Ni\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Ni\n",
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{
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"structure_string": "Pr1 Er1 Mg2\n1.0\n0.000000 3.837454 3.837454\n3.837454 0.000000 3.837454\n3.837454 3.837454 0.000000\nPr Er Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"id": "mp-1195450",
"created_at": "2022-09-04T14:48:03.803574Z",
"structure_string": "Li8 Ca4 B32 H28 O70\n1.0\n3.398927 10.058784 0.000000\n-3.398927 10.058784 0.000000\n0.000000 1.408960 20.224318\nLi Ca B H O\n8 4 32 28 70\ndirect\n0.112444 0.259097 0.270722 Li\n0.740903 0.887556 0.229278 Li\n0.887556 0.740903 0.729278 Li\n0.259097 0.112444 0.770722 Li\n0.509702 0.400107 0.340917 Li\n0.599893 0.490298 0.159083 Li\n0.490298 0.599893 0.659083 Li\n0.400107 0.509702 0.840917 Li\n0.381269 0.152897 0.091842 Ca\n0.847103 0.618731 0.408158 Ca\n0.618731 0.847103 0.908158 Ca\n0.152897 0.381269 0.591842 Ca\n0.124626 0.451425 0.194640 B\n0.548575 0.875374 0.305360 B\n0.875374 0.548575 0.805360 B\n0.451425 0.124626 0.694640 B\n0.208031 0.450731 0.306686 B\n0.549269 0.791969 0.193314 B\n0.791969 0.549269 0.693314 B\n0.450731 0.208031 0.806686 B\n0.445988 0.334384 0.210527 B\n0.665616 0.554012 0.289473 B\n0.554012 0.665616 0.789473 B\n0.334384 0.445988 0.710527 B\n0.934730 0.705210 0.096533 B\n0.294790 0.065270 0.403467 B\n0.065270 0.294790 0.903467 B\n0.705210 0.934730 0.596533 B\n0.733792 0.968393 0.004932 B\n0.031607 0.266208 0.495068 B\n0.266208 0.031607 0.995068 B\n0.968393 0.733792 0.504932 B\n0.058588 0.594255 0.982020 B\n0.405745 0.941412 0.517980 B\n0.941412 0.405745 0.017980 B\n0.594255 0.058588 0.482020 B\n0.267360 0.432378 0.431640 B\n0.567622 0.732640 0.068360 B\n0.732640 0.567622 0.568360 B\n0.432378 0.267360 0.931640 B\n0.707757 0.205474 0.952784 B\n0.794526 0.292243 0.547216 B\n0.292243 0.794526 0.047216 B\n0.205474 0.707757 0.452784 B\n0.927700 0.156917 0.961994 H\n0.843083 0.072300 0.538006 H\n0.072300 0.843083 0.038006 H\n0.156917 0.927700 0.461994 H\n0.979120 0.412843 0.153152 H\n0.587157 0.020880 0.346848 H\n0.020880 0.587157 0.846848 H\n0.412843 0.979120 0.653152 H\n0.341284 0.545304 0.137765 H\n0.454696 0.658716 0.362235 H\n0.658716 0.454696 0.862235 H\n0.545304 0.341284 0.637765 H\n0.754499 0.115982 0.186295 H\n0.884018 0.245501 0.313705 H\n0.245501 0.884018 0.813705 H\n0.115982 0.754499 0.686295 H\n0.873820 0.049587 0.393053 H\n0.950413 0.126180 0.106947 H\n0.126180 0.950413 0.606947 H\n0.049587 0.873820 0.893053 H\n0.904166 0.020633 0.315868 H\n0.979367 0.095834 0.184132 H\n0.095834 0.979367 0.684132 H\n0.020633 0.904166 0.815868 H\n0.184876 0.758062 0.227361 H\n0.241938 0.815124 0.272639 H\n0.815124 0.241938 0.772639 H\n0.758062 0.184876 0.727361 H\n0.331580 0.331201 0.175737 O\n0.668799 0.668420 0.324263 O\n0.668420 0.668799 0.824263 O\n0.331201 0.331580 0.675737 O\n0.087582 0.476216 0.266883 O\n0.523784 0.912418 0.233117 O\n0.912418 0.523784 0.733117 O\n0.476216 0.087582 0.766883 O\n0.370041 0.395574 0.281947 O\n0.604426 0.629959 0.218053 O\n0.629959 0.604426 0.718053 O\n0.395574 0.370041 0.781947 O\n0.092705 0.548071 0.050747 O\n0.451929 0.907295 0.449253 O\n0.907295 0.451929 0.949253 O\n0.548071 0.092705 0.550747 O\n0.756464 0.905439 0.075131 O\n0.094561 0.243536 0.424869 O\n0.243536 0.094561 0.924869 O\n0.905439 0.756464 0.575131 O\n0.862530 0.785764 0.962244 O\n0.214236 0.137470 0.537756 O\n0.137470 0.214236 0.037756 O\n0.785764 0.862530 0.462244 O\n0.205077 0.457815 0.935263 O\n0.542185 0.794923 0.564737 O\n0.794923 0.542185 0.064737 O\n0.457815 0.205077 0.435263 O\n0.515505 0.131314 0.989555 O\n0.868686 0.484495 0.510445 O\n0.484495 0.868686 0.010445 O\n0.131314 0.515505 0.489555 O\n0.811010 0.038476 0.994792 O\n0.961524 0.188990 0.505208 O\n0.188990 0.961524 0.005208 O\n0.038476 0.811010 0.494792 O\n0.321835 0.526273 0.422304 O\n0.473727 0.678165 0.077696 O\n0.678165 0.473727 0.577696 O\n0.526273 0.321835 0.922304 O\n0.796479 0.252802 0.938240 O\n0.747198 0.203521 0.561760 O\n0.203521 0.747198 0.061760 O\n0.252802 0.796479 0.438240 O\n0.955383 0.663117 0.162881 O\n0.336883 0.044617 0.337119 O\n0.044617 0.336883 0.837119 O\n0.663117 0.955383 0.662881 O\n0.413529 0.490311 0.179882 O\n0.509689 0.586471 0.320118 O\n0.586471 0.509689 0.820118 O\n0.490311 0.413529 0.679882 O\n0.668176 0.123802 0.212512 O\n0.876198 0.331824 0.287488 O\n0.331824 0.876198 0.787488 O\n0.123802 0.668176 0.712512 O\n0.108823 0.330933 0.174054 O\n0.669067 0.891177 0.325946 O\n0.891177 0.669067 0.825946 O\n0.330933 0.108823 0.674054 O\n0.153493 0.484376 0.372841 O\n0.515624 0.846507 0.127159 O\n0.846507 0.515624 0.627159 O\n0.484376 0.153493 0.872841 O\n0.805699 0.121812 0.351239 O\n0.878188 0.194301 0.148761 O\n0.194301 0.878188 0.648761 O\n0.121812 0.805699 0.851239 O\n0.120078 0.879922 0.250000 O\n0.879922 0.120078 0.750000 O\n",
"nsites": 142,
"nelements": 5,
"elements": [
"Li",
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-Li-O",
"density": 2.0532743284363946,
"density_atomic": 0.10268266787614672,
"volume": 1382.9013497319418,
"volume_molar": 5.864807454422354,
"formula_full": "Li8 Ca4 B32 H28 O70",
"formula_reduced": "Li4Ca2B16(H2O5)7",
"formula_anonymous": "A2B4C14D16E35",
"energy": -1023.72215822,
"energy_per_atom": -7.209310973380282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -975.63215822,
"band_gap": 5.1414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0283789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.347000Z",
"spacegroup": 15
}
]
}