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{
"id": "mp-26364",
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"structure_string": "Ni2 P8 O24\n1.0\n6.684039 4.770931 0.000000\n-6.684039 4.770931 0.000000\n0.000000 2.663812 7.074093\nNi P O\n2 8 24\ndirect\n0.870310 0.128370 0.743604 Ni\n0.128370 0.870310 0.243604 Ni\n0.601554 0.271193 0.615946 P\n0.736030 0.392868 0.900429 P\n0.046331 0.208766 0.309799 P\n0.271193 0.601554 0.115946 P\n0.392868 0.736030 0.400429 P\n0.952245 0.789158 0.678886 P\n0.789158 0.952245 0.178886 P\n0.208766 0.046331 0.809799 P\n0.648792 0.318664 0.104136 O\n0.871018 0.127677 0.244593 O\n0.127677 0.871018 0.744593 O\n0.108293 0.655594 0.183698 O\n0.003872 0.266727 0.487344 O\n0.162620 0.388199 0.143738 O\n0.346689 0.892882 0.296587 O\n0.083904 0.148124 0.817808 O\n0.148124 0.083904 0.317808 O\n0.366642 0.590696 0.283259 O\n0.318664 0.648792 0.604136 O\n0.402234 0.689364 0.928666 O\n0.611410 0.835948 0.345272 O\n0.266727 0.003872 0.987344 O\n0.388199 0.162620 0.643738 O\n0.995827 0.731762 0.500918 O\n0.590696 0.366642 0.783259 O\n0.731762 0.995827 0.000918 O\n0.851545 0.915055 0.669334 O\n0.689364 0.402234 0.428666 O\n0.915055 0.851545 0.169334 O\n0.655594 0.108293 0.683698 O\n0.835948 0.611410 0.845272 O\n0.892882 0.346689 0.796587 O\n",
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"updated_at": "2021-11-28T01:37:21.090000Z",
"spacegroup": 9
},
{
"id": "mp-510367",
"created_at": "2022-09-04T14:46:11.644529Z",
"structure_string": "Fe4 P4 O14\n1.0\n10.108895 0.000000 0.000000\n0.000000 4.566632 0.000000\n0.000000 0.706228 5.485090\nFe P O\n4 4 14\ndirect\n0.658235 0.887048 0.399374 Fe\n0.158235 0.112952 0.100626 Fe\n0.341765 0.112952 0.600626 Fe\n0.841765 0.887048 0.899374 Fe\n0.609317 0.357162 0.844814 P\n0.109317 0.642838 0.655186 P\n0.390683 0.642838 0.155186 P\n0.890683 0.357162 0.344814 P\n0.818633 0.124550 0.523281 O\n0.318633 0.875450 0.976719 O\n0.181367 0.875450 0.476719 O\n0.681367 0.124550 0.023281 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.463242 0.786934 0.354039 O\n0.963242 0.213066 0.145961 O\n0.801576 0.613314 0.238206 O\n0.301576 0.386686 0.261794 O\n0.198424 0.386686 0.761794 O\n0.698424 0.613314 0.738206 O\n0.036758 0.786934 0.854039 O\n0.536758 0.213066 0.645961 O\n",
"nsites": 22,
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"elements": [
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"density": 3.7463168696638043,
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"formula_full": "Fe4 P4 O14",
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"energy": -176.56207065,
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"updated_at": "2021-11-28T01:37:22.576000Z",
"spacegroup": 14
},
{
"id": "mp-769030",
"created_at": "2022-09-04T14:46:11.646854Z",
"structure_string": "Bi20 B4 O40\n1.0\n22.438602 0.000000 0.000000\n0.000000 5.651005 0.000000\n0.000000 2.454555 8.116860\nBi B O\n20 4 40\ndirect\n0.695924 0.280986 0.004532 Bi\n0.804076 0.780986 0.004532 Bi\n0.057511 0.414434 0.715853 Bi\n0.314543 0.453675 0.638783 Bi\n0.814500 0.448791 0.663155 Bi\n0.557401 0.486303 0.646126 Bi\n0.442489 0.914434 0.715853 Bi\n0.185457 0.953675 0.638783 Bi\n0.685500 0.948791 0.663155 Bi\n0.942599 0.986303 0.646126 Bi\n0.057401 0.013697 0.353874 Bi\n0.314500 0.051209 0.336845 Bi\n0.814543 0.046325 0.361217 Bi\n0.557511 0.085566 0.284147 Bi\n0.442599 0.513697 0.353874 Bi\n0.185500 0.551209 0.336845 Bi\n0.685457 0.546325 0.361217 Bi\n0.942489 0.585566 0.284147 Bi\n0.195924 0.219014 0.995468 Bi\n0.304076 0.719014 0.995468 Bi\n0.920062 0.294297 0.998727 B\n0.579938 0.794297 0.998727 B\n0.420062 0.205703 0.001273 B\n0.079938 0.705703 0.001273 B\n0.388253 0.071146 0.914667 O\n0.469459 0.328510 0.922250 O\n0.111747 0.571146 0.914667 O\n0.904086 0.284989 0.843627 O\n0.256057 0.488433 0.846655 O\n0.030541 0.828510 0.922250 O\n0.760419 0.559667 0.841170 O\n0.595914 0.784989 0.843627 O\n0.243943 0.988433 0.846655 O\n0.739581 0.059667 0.841170 O\n0.361396 0.713507 0.750880 O\n0.138604 0.213507 0.750880 O\n0.852566 0.828406 0.611159 O\n0.476192 0.717530 0.523772 O\n0.104356 0.711653 0.536818 O\n0.252956 0.770674 0.514050 O\n0.752956 0.729326 0.485950 O\n0.604356 0.788347 0.463182 O\n0.647434 0.328406 0.611159 O\n0.976192 0.782470 0.476228 O\n0.023808 0.217530 0.523772 O\n0.352566 0.671594 0.388841 O\n0.395644 0.211653 0.536818 O\n0.247044 0.270674 0.514050 O\n0.747044 0.229326 0.485950 O\n0.895644 0.288347 0.463182 O\n0.523808 0.282470 0.476228 O\n0.147434 0.171594 0.388841 O\n0.861396 0.786493 0.249120 O\n0.638604 0.286493 0.249120 O\n0.260419 0.940333 0.158830 O\n0.756057 0.011567 0.153345 O\n0.404086 0.215011 0.156373 O\n0.239581 0.440333 0.158830 O\n0.969459 0.171490 0.077750 O\n0.743943 0.511567 0.153345 O\n0.095914 0.715011 0.156373 O\n0.888253 0.428854 0.085333 O\n0.530541 0.671490 0.077750 O\n0.611747 0.928854 0.085333 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 7.84564157835968,
"density_atomic": 0.06218282260935349,
"volume": 1029.223140963903,
"volume_molar": 9.68457285677179,
"formula_full": "Bi20 B4 O40",
"formula_reduced": "Bi5BO10",
"formula_anonymous": "AB5C10",
"energy": -410.9202662,
"energy_per_atom": -6.420629159375,
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"band_gap": 0.0189000000000003,
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"updated_at": "2021-11-28T01:37:18.645000Z",
"spacegroup": 14
},
{
"id": "mp-974049",
"created_at": "2022-09-04T14:46:11.656430Z",
"structure_string": "Hf6 Pt2\n1.0\n2.994277 -5.186240 0.000000\n2.994277 5.186240 0.000000\n0.000000 0.000000 5.139530\nHf Pt\n6 2\ndirect\n0.171723 0.343445 0.250000 Hf\n0.656555 0.828277 0.250000 Hf\n0.171723 0.828277 0.250000 Hf\n0.828277 0.656555 0.750000 Hf\n0.343445 0.171723 0.750000 Hf\n0.828277 0.171723 0.750000 Hf\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
"nsites": 8,
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"elements": [
"Hf",
"Pt"
],
"chemical_system": "Hf-Pt",
"density": 15.199644490938994,
"density_atomic": 0.050117800276516446,
"volume": 159.6239251495748,
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"formula_full": "Hf6 Pt2",
"formula_reduced": "Hf3Pt",
"formula_anonymous": "AB3",
"energy": -74.98529798,
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"updated_at": "2021-11-28T01:37:28.587000Z",
"spacegroup": 194
},
{
"id": "mp-1030649",
"created_at": "2022-09-04T14:46:11.462017Z",
"structure_string": "Li12 Ru2 N8\n1.0\n6.673869 0.000000 0.000000\n0.000000 6.673869 0.000000\n0.000000 0.000000 4.929681\nLi Ru N\n12 2 8\ndirect\n0.000000 0.500000 0.597184 Li\n0.500000 0.000000 0.902816 Li\n0.500000 0.000000 0.402816 Li\n0.000000 0.500000 0.097184 Li\n0.213935 0.213935 0.500000 Li\n0.786065 0.786065 0.500000 Li\n0.713935 0.713935 0.000000 Li\n0.286065 0.286065 0.000000 Li\n0.786065 0.213935 0.500000 Li\n0.213935 0.786065 0.500000 Li\n0.286065 0.713935 0.000000 Li\n0.713935 0.286065 0.000000 Li\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.254485 0.500000 0.308774 N\n0.745515 0.500000 0.308774 N\n0.754485 0.000000 0.191226 N\n0.245515 0.000000 0.191226 N\n0.500000 0.254485 0.691226 N\n0.500000 0.745515 0.691226 N\n0.000000 0.754485 0.808774 N\n0.000000 0.245515 0.808774 N\n",
"nsites": 22,
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"elements": [
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"Ru",
"N"
],
"chemical_system": "Li-N-Ru",
"density": 3.0060508641322268,
"density_atomic": 0.10019556726562097,
"volume": 219.57059179751383,
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"spacegroup": 137
},
{
"id": "mp-1225770",
"created_at": "2022-09-04T14:46:11.468851Z",
"structure_string": "Dy6 Ga19 Pt3\n1.0\n2.205283 7.796388 0.000000\n-2.205283 7.796388 0.000000\n0.000000 3.574319 15.211677\nDy Ga Pt\n6 19 3\ndirect\n0.749215 0.749215 0.751657 Dy\n0.251488 0.251488 0.247463 Dy\n0.601263 0.601263 0.593837 Dy\n0.093185 0.093185 0.091861 Dy\n0.907504 0.907504 0.907370 Dy\n0.399541 0.399541 0.407281 Dy\n0.820095 0.820095 0.540148 Ga\n0.317980 0.317980 0.045314 Ga\n0.683731 0.683731 0.955996 Ga\n0.179779 0.179779 0.458162 Ga\n0.545661 0.545661 0.815260 Ga\n0.038485 0.038485 0.321519 Ga\n0.960812 0.960812 0.676994 Ga\n0.455005 0.455005 0.181067 Ga\n0.269264 0.269264 0.894781 Ga\n0.761618 0.761618 0.393032 Ga\n0.238598 0.238598 0.604359 Ga\n0.732590 0.732590 0.109433 Ga\n0.397478 0.397478 0.764374 Ga\n0.891661 0.891661 0.267695 Ga\n0.108942 0.108942 0.731490 Ga\n0.602959 0.602959 0.235064 Ga\n0.495769 0.495769 0.002728 Ga\n0.000070 0.000070 0.499822 Ga\n0.102686 0.102686 0.897963 Ga\n0.595560 0.595560 0.400294 Pt\n0.402770 0.402770 0.601201 Pt\n0.896292 0.896292 0.103834 Pt\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Dy6 Ga19 Pt3",
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"spacegroup": 8
},
{
"id": "mp-695535",
"created_at": "2022-09-04T14:46:11.479064Z",
"structure_string": "Ba26 Ru20 Br2 O72\n1.0\n5.856827 10.133866 0.000000\n-5.856827 10.133866 0.000000\n0.000000 3.309165 20.146783\nBa Ru Br O\n26 20 2 72\ndirect\n0.344185 0.344185 0.435196 Ba\n0.380834 0.380834 0.214533 Ba\n0.470585 0.470585 0.680687 Ba\n0.844029 0.344289 0.435376 Ba\n0.344289 0.844029 0.435376 Ba\n0.529415 0.529415 0.319313 Ba\n0.877955 0.383912 0.219935 Ba\n0.383912 0.877955 0.219935 Ba\n0.619166 0.619166 0.785467 Ba\n0.470147 0.968387 0.680634 Ba\n0.968387 0.470147 0.680634 Ba\n0.655815 0.655815 0.564804 Ba\n0.844134 0.844134 0.435039 Ba\n0.529853 0.031613 0.319366 Ba\n0.031613 0.529853 0.319366 Ba\n0.877891 0.877891 0.216527 Ba\n0.941639 0.941639 0.891778 Ba\n0.616088 0.122045 0.780065 Ba\n0.122045 0.616088 0.780065 Ba\n0.970154 0.970154 0.680567 Ba\n0.155971 0.655711 0.564624 Ba\n0.655711 0.155971 0.564624 Ba\n0.029846 0.029846 0.319433 Ba\n0.058361 0.058361 0.108222 Ba\n0.122109 0.122109 0.783473 Ba\n0.155866 0.155866 0.564961 Ba\n0.291711 0.291711 0.749264 Ru\n0.315165 0.315165 0.609439 Ru\n0.292731 0.790851 0.748920 Ru\n0.790851 0.292731 0.748920 Ru\n0.314419 0.815084 0.609922 Ru\n0.815084 0.314419 0.609922 Ru\n0.500000 0.500000 0.500000 Ru\n0.791797 0.791797 0.749451 Ru\n0.815333 0.815333 0.610127 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.684835 0.684835 0.390561 Ru\n0.708289 0.708289 0.250736 Ru\n0.000000 0.000000 0.500000 Ru\n0.685581 0.184916 0.390078 Ru\n0.184916 0.685581 0.390078 Ru\n0.707269 0.209149 0.251080 Ru\n0.209149 0.707269 0.251080 Ru\n0.184667 0.184667 0.389873 Ru\n0.208203 0.208203 0.250549 Ru\n0.910284 0.910284 0.057024 Br\n0.089716 0.089716 0.942976 Br\n0.544844 0.271522 0.325254 O\n0.271522 0.544844 0.325254 O\n0.271061 0.271061 0.325272 O\n0.363624 0.623374 0.791481 O\n0.623374 0.363624 0.791481 O\n0.365741 0.365741 0.791397 O\n0.655117 0.408490 0.556428 O\n0.408490 0.655117 0.556428 O\n0.408413 0.408413 0.556088 O\n0.591587 0.591587 0.443912 O\n0.591510 0.344883 0.443572 O\n0.344883 0.591510 0.443572 O\n0.545677 0.770242 0.325821 O\n0.043771 0.270408 0.325535 O\n0.270408 0.043771 0.325535 O\n0.770242 0.545677 0.325821 O\n0.270823 0.772792 0.325802 O\n0.772792 0.270823 0.325802 O\n0.634259 0.634259 0.208603 O\n0.376626 0.636376 0.208519 O\n0.636376 0.376626 0.208519 O\n0.368153 0.123161 0.790366 O\n0.623580 0.867026 0.791496 O\n0.867026 0.623580 0.791496 O\n0.123161 0.368153 0.790366 O\n0.865655 0.365669 0.790771 O\n0.365669 0.865655 0.790771 O\n0.728939 0.728939 0.674728 O\n0.728478 0.455156 0.674746 O\n0.455156 0.728478 0.674746 O\n0.408414 0.155319 0.556122 O\n0.655435 0.908096 0.556610 O\n0.908096 0.655435 0.556610 O\n0.155319 0.408414 0.556122 O\n0.408368 0.908148 0.556525 O\n0.908148 0.408368 0.556525 O\n0.591632 0.091852 0.443475 O\n0.091852 0.591632 0.443475 O\n0.344565 0.091904 0.443390 O\n0.591586 0.844681 0.443878 O\n0.091904 0.344565 0.443390 O\n0.844681 0.591586 0.443878 O\n0.044615 0.772622 0.325735 O\n0.772622 0.044615 0.325735 O\n0.770547 0.770547 0.326145 O\n0.634331 0.134345 0.209229 O\n0.134345 0.634331 0.209229 O\n0.376420 0.132974 0.208504 O\n0.132974 0.376420 0.208504 O\n0.631847 0.876839 0.209634 O\n0.876839 0.631847 0.209634 O\n0.861971 0.122022 0.796981 O\n0.122022 0.861971 0.796981 O\n0.864673 0.864673 0.798316 O\n0.729177 0.227208 0.674198 O\n0.227208 0.729177 0.674198 O\n0.729592 0.956229 0.674465 O\n0.454323 0.229758 0.674179 O\n0.956229 0.729592 0.674465 O\n0.229758 0.454323 0.674179 O\n0.908209 0.155464 0.556251 O\n0.155464 0.908209 0.556251 O\n0.908115 0.908115 0.556344 O\n0.091885 0.091885 0.443656 O\n0.844536 0.091791 0.443749 O\n0.091791 0.844536 0.443749 O\n0.135327 0.135327 0.201684 O\n0.877978 0.138029 0.203019 O\n0.138029 0.877978 0.203019 O\n0.229453 0.229453 0.673855 O\n0.955385 0.227378 0.674265 O\n0.227378 0.955385 0.674265 O\n",
"nsites": 120,
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"elements": [
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],
"chemical_system": "Ba-Br-O-Ru",
"density": 4.793532344899446,
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