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{
"id": "mp-9478",
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"structure_string": "Ba2 Si8 O18\n1.0\n3.289705 -5.697936 0.000000\n3.289705 5.697936 0.000000\n0.000000 0.000000 9.469988\nBa Si O\n2 8 18\ndirect\n0.666667 0.333333 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.089152 0.788699 0.750000 Si\n0.211301 0.300453 0.750000 Si\n0.699547 0.910848 0.750000 Si\n0.699547 0.788699 0.250000 Si\n0.211301 0.910848 0.250000 Si\n0.089152 0.300453 0.250000 Si\n0.333333 0.666667 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.556895 0.893874 0.606940 O\n0.106126 0.443105 0.393060 O\n0.106126 0.663021 0.606940 O\n0.336979 0.443105 0.606940 O\n0.106126 0.663021 0.893060 O\n0.336979 0.443105 0.893060 O\n0.556895 0.893874 0.893060 O\n0.336979 0.893874 0.106940 O\n0.556895 0.663021 0.106940 O\n0.556895 0.663021 0.393060 O\n0.922649 0.735657 0.250000 O\n0.813008 0.077351 0.250000 O\n0.264343 0.186992 0.250000 O\n0.264343 0.077351 0.750000 O\n0.813008 0.735657 0.750000 O\n0.922649 0.186992 0.750000 O\n0.106126 0.443105 0.106940 O\n0.336979 0.893874 0.393060 O\n",
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"formula_full": "Ba2 Si8 O18",
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{
"id": "mp-1238862",
"created_at": "2022-09-04T14:40:15.057510Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n11.402416 0.000000 0.000000\n0.000000 3.433791 0.000000\n0.000000 0.000000 12.054390\nTi Cr Cu S\n4 4 4 16\ndirect\n0.146582 0.250000 0.706332 Ti\n0.853418 0.750000 0.293668 Ti\n0.353418 0.750000 0.206332 Ti\n0.646582 0.250000 0.793668 Ti\n0.113424 0.250000 0.071886 Cr\n0.886576 0.750000 0.928114 Cr\n0.386576 0.750000 0.571886 Cr\n0.613424 0.250000 0.428114 Cr\n0.123095 0.750000 0.423015 Cu\n0.876905 0.250000 0.576985 Cu\n0.376905 0.250000 0.923015 Cu\n0.623095 0.750000 0.076985 Cu\n0.033610 0.750000 0.612197 S\n0.966390 0.250000 0.387803 S\n0.466390 0.250000 0.112197 S\n0.533610 0.750000 0.887803 S\n0.029124 0.250000 0.882943 S\n0.970876 0.750000 0.117057 S\n0.470876 0.750000 0.382943 S\n0.529124 0.250000 0.617057 S\n0.209187 0.250000 0.252967 S\n0.790813 0.750000 0.747033 S\n0.290813 0.750000 0.752967 S\n0.709187 0.250000 0.247033 S\n0.247149 0.750000 0.024756 S\n0.752851 0.250000 0.975244 S\n0.252851 0.250000 0.524756 S\n0.747149 0.750000 0.475244 S\n",
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"volume": 471.9717208646222,
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"formula_full": "Ti4 Cr4 Cu4 S16",
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"formula_anonymous": "ABCD4",
"energy": -180.32322479,
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"updated_at": "2021-11-28T01:34:53.524000Z",
"spacegroup": 62
},
{
"id": "mp-1112416",
"created_at": "2022-09-04T14:40:15.061582Z",
"structure_string": "Rb2 Tb1 Cu1 Cl6\n1.0\n0.000000 5.220694 5.220694\n5.220694 0.000000 5.220694\n5.220694 5.220694 0.000000\nRb Tb Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cu\n0.745932 0.254068 0.254068 Cl\n0.254068 0.254068 0.745932 Cl\n0.254068 0.745932 0.745932 Cl\n0.254068 0.745932 0.254068 Cl\n0.745932 0.254068 0.745932 Cl\n0.745932 0.745932 0.254068 Cl\n",
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],
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"density": 3.5366863561841337,
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"volume": 284.586773423108,
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"formula_full": "Rb2 Tb1 Cu1 Cl6",
"formula_reduced": "Rb2TbCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.1414797,
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{
"id": "mp-26103",
"created_at": "2022-09-04T14:40:15.064020Z",
"structure_string": "Li2 V4 P6 O24\n1.0\n8.430058 0.000000 0.000000\n-4.196880 7.356110 0.000000\n-4.162842 -2.475163 7.272222\nLi V P O\n2 4 6 24\ndirect\n0.354114 0.818237 0.583256 Li\n0.645886 0.181763 0.416744 Li\n0.794519 0.143406 0.929034 V\n0.788621 0.644756 0.429718 V\n0.211379 0.355244 0.570282 V\n0.205481 0.856594 0.070966 V\n0.003170 0.537619 0.252389 P\n0.717801 0.745995 0.754268 P\n0.279457 0.026221 0.747129 P\n0.720543 0.973779 0.252871 P\n0.282199 0.254005 0.245732 P\n0.996830 0.462381 0.747611 P\n0.660432 0.894091 0.752100 O\n0.171063 0.534748 0.434240 O\n0.889346 0.372699 0.083336 O\n0.147855 0.735347 0.240114 O\n0.497559 0.080431 0.774114 O\n0.920341 0.802387 0.944274 O\n0.825270 0.531932 0.267825 O\n0.522475 0.546379 0.712851 O\n0.229704 0.250637 0.393343 O\n0.110380 0.832695 0.585146 O\n0.279808 0.999238 0.920859 O\n0.239232 0.182164 0.700181 O\n0.760768 0.817836 0.299819 O\n0.720192 0.000762 0.079141 O\n0.889620 0.167305 0.414854 O\n0.770296 0.749363 0.606657 O\n0.477525 0.453621 0.287149 O\n0.174730 0.468068 0.732175 O\n0.079659 0.197613 0.055726 O\n0.502441 0.919569 0.225886 O\n0.852145 0.264653 0.759886 O\n0.110654 0.627301 0.916664 O\n0.828937 0.465252 0.565760 O\n0.339568 0.105909 0.247900 O\n",
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"elements": [
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],
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"density": 2.8996168395805517,
"density_atomic": 0.07982824748962382,
"volume": 450.9681864765893,
"volume_molar": 7.543871936788748,
"formula_full": "Li2 V4 P6 O24",
"formula_reduced": "LiV2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -286.55721429,
"energy_per_atom": -7.959922619166666,
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"updated_at": "2021-11-28T01:34:57.817000Z",
"spacegroup": 2
},
{
"id": "mp-13947",
"created_at": "2022-09-04T14:40:15.471164Z",
"structure_string": "Rb2 Hf1 F6\n1.0\n3.111686 -5.389598 0.000000\n3.111686 5.389598 0.000000\n0.000000 0.000000 4.925769\nRb Hf F\n2 1 6\ndirect\n0.333333 0.666667 0.687681 Rb\n0.666667 0.333333 0.312319 Rb\n0.000000 0.000000 0.000000 Hf\n0.844271 0.155729 0.774441 F\n0.844271 0.688542 0.774441 F\n0.311458 0.155729 0.774441 F\n0.155729 0.844271 0.225559 F\n0.155729 0.311458 0.225559 F\n0.688542 0.844271 0.225559 F\n",
"nsites": 9,
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"Hf",
"F"
],
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"density": 4.6576190431473705,
"density_atomic": 0.054473632111733325,
"volume": 165.21754931890155,
"volume_molar": 11.055148200229636,
"formula_full": "Rb2 Hf1 F6",
"formula_reduced": "Rb2HfF6",
"formula_anonymous": "AB2C6",
"energy": -57.17465624,
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"spacegroup": 164
},
{
"id": "mp-18730",
"created_at": "2022-09-04T14:40:15.041876Z",
"structure_string": "K6 Na2 Fe4 O16\n1.0\n5.906273 0.000017 -0.000039\n2.953101 5.114939 7.658524\n-2.953203 -5.114638 7.658362\nK Na Fe O\n6 2 4 16\ndirect\n0.999999 0.250000 0.250000 K\n0.000000 0.750000 0.750000 K\n0.666666 0.750708 0.084039 K\n0.666671 0.250711 0.584050 K\n0.333329 0.249289 0.915949 K\n0.333334 0.749292 0.415961 K\n0.000002 0.999998 0.000001 Na\n0.999998 0.500003 0.499999 Na\n0.333333 0.029559 0.696222 Fe\n0.666671 0.470440 0.803778 Fe\n0.333325 0.529580 0.196229 Fe\n0.666674 0.970419 0.303774 Fe\n0.666663 0.577212 0.910539 O\n0.666670 0.077222 0.410559 O\n0.333330 0.422778 0.089441 O\n0.333336 0.922787 0.589460 O\n0.818891 0.278939 0.916708 O\n0.818895 0.778942 0.416717 O\n0.818880 0.507262 0.688397 O\n0.818875 0.007270 0.188393 O\n0.362251 0.507262 0.688400 O\n0.362236 0.007270 0.188392 O\n0.181107 0.721054 0.083283 O\n0.181107 0.221064 0.583292 O\n0.637763 0.492730 0.311607 O\n0.637750 0.992738 0.811600 O\n0.181124 0.492732 0.311608 O\n0.181121 0.992739 0.811604 O\n",
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"volume": 462.71220514606557,
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"formula_full": "K6 Na2 Fe4 O16",
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{
"id": "mp-862843",
"created_at": "2022-09-04T14:40:15.064216Z",
"structure_string": "Pa1 Zn1 Ru2\n1.0\n0.000000 3.246497 3.246497\n3.246497 0.000000 3.246497\n3.246497 3.246497 0.000000\nPa Zn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-1518150",
"created_at": "2022-09-04T14:40:15.068213Z",
"structure_string": "Sr8 Eu4 Bi4 O24\n1.0\n8.639469 -0.000000 0.000000\n0.000000 8.639469 0.000000\n-0.000000 0.000000 8.639469\nSr Eu Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Eu\n0.250000 0.750000 0.750000 Eu\n0.750000 0.250000 0.750000 Eu\n0.750000 0.750000 0.250000 Eu\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.212556 0.296000 0.508757 O\n0.212556 0.704000 0.491243 O\n0.787444 0.296000 0.491243 O\n0.787444 0.704000 0.508757 O\n0.296000 0.508757 0.212556 O\n0.704000 0.491243 0.212556 O\n0.296000 0.491243 0.787444 O\n0.704000 0.508757 0.787444 O\n0.508757 0.212556 0.296000 O\n0.491243 0.212556 0.704000 O\n0.491243 0.787444 0.296000 O\n0.508757 0.787444 0.704000 O\n0.287444 0.204000 0.991243 O\n0.287444 0.796000 0.008757 O\n0.712556 0.204000 0.008757 O\n0.712556 0.796000 0.991243 O\n0.204000 0.991243 0.287444 O\n0.796000 0.008757 0.287444 O\n0.204000 0.008757 0.712556 O\n0.796000 0.991243 0.712556 O\n0.991243 0.287444 0.204000 O\n0.008757 0.287444 0.796000 O\n0.008757 0.712556 0.204000 O\n0.991243 0.712556 0.796000 O\n",
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"spacegroup": 201
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{
"id": "mp-782664",
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"structure_string": "Ti6 Mn2 O16\n1.0\n5.937341 0.000003 0.000012\n-2.968668 5.141880 -0.000025\n0.000013 -0.000020 8.913214\nTi Mn O\n6 2 16\ndirect\n0.166500 0.833500 0.206251 Ti\n0.166517 0.333026 0.206242 Ti\n0.666992 0.833511 0.206249 Ti\n0.333002 0.166516 0.706246 Ti\n0.833503 0.667005 0.706248 Ti\n0.833485 0.166505 0.706239 Ti\n0.333334 0.666675 0.482298 Mn\n0.666669 0.333343 0.982282 Mn\n0.172989 0.827016 0.605951 O\n0.053119 0.526568 0.343444 O\n0.333341 0.666672 0.096004 O\n0.000002 0.000011 0.312640 O\n0.999997 0.000008 0.812640 O\n0.172989 0.345993 0.605952 O\n0.473439 0.946890 0.343446 O\n0.473441 0.526568 0.343445 O\n0.345980 0.172991 0.105947 O\n0.654018 0.827010 0.605948 O\n0.526559 0.473453 0.843449 O\n0.526557 0.053125 0.843448 O\n0.666659 0.333331 0.596004 O\n0.827012 0.654029 0.105950 O\n0.946884 0.473451 0.843447 O\n0.827012 0.173004 0.105951 O\n",
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{
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"structure_string": "Ca1 Mn1 Se2\n1.0\n6.631895 -2.022266 0.000000\n6.631895 2.022266 0.000000\n6.015245 0.000000 3.447958\nCa Mn Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.241889 0.241889 0.241889 Se\n0.758111 0.758111 0.758111 Se\n",
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},
{
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"elements": [
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],
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"formula_full": "Ba2 Gd2 Fe8 O14",
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},
{
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"structure_string": "Rb4 Y4 B16 H64\n1.0\n12.661874 0.000000 0.000000\n0.000000 8.442647 0.000000\n0.000000 8.356527 10.807181\nRb Y B H\n4 4 16 64\ndirect\n0.959865 0.419202 0.831390 Rb\n0.459865 0.580798 0.668610 Rb\n0.040135 0.580798 0.168610 Rb\n0.540135 0.419202 0.331390 Rb\n0.679443 0.916419 0.833727 Y\n0.179443 0.083581 0.666273 Y\n0.320557 0.083581 0.166273 Y\n0.820557 0.916419 0.333727 Y\n0.839321 0.964979 0.917801 B\n0.339321 0.035021 0.582199 B\n0.160679 0.035021 0.082199 B\n0.660679 0.964979 0.417801 B\n0.618756 0.248493 0.647653 B\n0.118756 0.751507 0.852347 B\n0.381244 0.751507 0.352347 B\n0.881244 0.248493 0.147652 B\n0.724631 0.698695 0.774282 B\n0.224631 0.301305 0.725718 B\n0.275369 0.301305 0.225718 B\n0.775369 0.698695 0.274282 B\n0.538453 0.759291 0.991592 B\n0.038453 0.240709 0.508408 B\n0.461547 0.240709 0.008408 B\n0.961547 0.759291 0.491592 B\n0.917093 0.987093 0.959184 H\n0.417093 0.012907 0.540816 H\n0.082907 0.012907 0.040816 H\n0.582907 0.987093 0.459184 H\n0.799916 0.797618 0.994151 H\n0.299916 0.202382 0.505849 H\n0.200084 0.202382 0.005849 H\n0.700084 0.797618 0.494151 H\n0.770442 0.089628 0.890986 H\n0.270442 0.910372 0.609014 H\n0.229558 0.910372 0.109014 H\n0.729558 0.089628 0.390986 H\n0.859850 0.981410 0.823313 H\n0.359850 0.018590 0.676687 H\n0.140150 0.018590 0.176687 H\n0.640150 0.981410 0.323313 H\n0.588888 0.409121 0.557817 H\n0.088888 0.590879 0.942183 H\n0.411112 0.590879 0.442183 H\n0.911112 0.409121 0.057817 H\n0.546838 0.123033 0.693995 H\n0.046838 0.876967 0.806005 H\n0.453162 0.876967 0.306005 H\n0.953162 0.123033 0.193995 H\n0.692157 0.183546 0.621659 H\n0.192157 0.816454 0.878341 H\n0.307843 0.816454 0.378341 H\n0.807843 0.183546 0.121659 H\n0.651710 0.260577 0.728195 H\n0.151710 0.739423 0.771805 H\n0.348290 0.739423 0.271805 H\n0.848290 0.260577 0.228195 H\n0.745731 0.592922 0.745772 H\n0.245731 0.407078 0.754228 H\n0.254269 0.407078 0.254228 H\n0.754269 0.592922 0.245772 H\n0.776758 0.855634 0.713830 H\n0.276758 0.144366 0.786170 H\n0.223242 0.144366 0.286170 H\n0.723242 0.855634 0.213830 H\n0.740452 0.613798 0.885747 H\n0.240452 0.386202 0.614253 H\n0.259548 0.386202 0.114253 H\n0.759548 0.613798 0.385747 H\n0.630071 0.747822 0.754685 H\n0.130071 0.252178 0.745315 H\n0.369929 0.252178 0.245315 H\n0.869929 0.747822 0.254685 H\n0.469075 0.684948 0.067020 H\n0.969075 0.315052 0.432980 H\n0.530925 0.315052 0.932980 H\n0.030925 0.684948 0.567020 H\n0.575190 0.911552 0.973794 H\n0.075190 0.088448 0.526206 H\n0.424810 0.088448 0.026206 H\n0.924810 0.911552 0.473794 H\n0.613781 0.643187 0.021256 H\n0.113781 0.356813 0.478744 H\n0.386219 0.356813 0.978744 H\n0.886219 0.643187 0.521256 H\n0.505662 0.810760 0.890359 H\n0.005662 0.189240 0.609641 H\n0.494338 0.189240 0.109641 H\n0.994338 0.810760 0.390359 H\n",
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"elements": [
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"B",
"H"
],
"chemical_system": "B-H-Rb-Y",
"density": 1.3438840477296854,
"density_atomic": 0.07617169650936552,
"volume": 1155.2847584165354,
"volume_molar": 7.9060084466670135,
"formula_full": "Rb4 Y4 B16 H64",
"formula_reduced": "RbY(BH4)4",
"formula_anonymous": "ABC4D16",
"energy": -393.09167634,
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"updated_at": "2021-11-28T01:34:52.064000Z",
"spacegroup": 14
}
]
}