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{
"id": "mp-1046756",
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"structure_string": "Sr4 Ti2 Al2 Cu4 O14\n1.0\n5.292137 -0.000343 -1.222030\n-0.300410 5.586528 -1.306251\n0.002272 -0.137673 12.099207\nSr Ti Al Cu O\n4 2 2 4 14\ndirect\n0.362382 0.334434 0.720539 Sr\n0.636826 0.671394 0.279947 Sr\n0.863110 0.889803 0.720795 Sr\n0.137958 0.108738 0.280156 Sr\n0.280791 0.676421 0.500250 Ti\n0.781419 0.325958 0.500430 Ti\n0.983955 0.993484 0.000517 Al\n0.483402 0.510967 0.000240 Al\n0.434158 0.944105 0.890358 Cu\n0.539475 0.070012 0.110552 Cu\n0.933505 0.450222 0.890212 Cu\n0.039111 0.543337 0.110308 Cu\n0.127525 0.380117 0.500535 O\n0.626763 0.622118 0.500363 O\n0.251482 0.284938 0.892971 O\n0.346293 0.722541 0.108476 O\n0.751819 0.111278 0.893146 O\n0.846485 0.889002 0.108181 O\n0.611994 0.610199 0.889349 O\n0.711695 0.398976 0.110186 O\n0.113223 0.783351 0.889678 O\n0.212296 0.214943 0.110999 O\n0.268329 0.881828 0.634192 O\n0.633752 0.121055 0.367220 O\n0.770169 0.256130 0.634815 O\n0.132360 0.745992 0.366671 O\n",
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{
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"structure_string": "Tm1 Zr1 Os2\n1.0\n0.000000 3.322433 3.322433\n3.322433 0.000000 3.322433\n3.322433 3.322433 0.000000\nTm Zr Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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"spacegroup": 225
},
{
"id": "mp-31442",
"created_at": "2022-09-04T14:42:02.784812Z",
"structure_string": "Li2 In1 Rh1\n1.0\n0.000000 3.161796 3.161796\n3.161796 0.000000 3.161796\n3.161796 3.161796 0.000000\nLi In Rh\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Li2 In1 Rh1",
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},
{
"id": "mp-1227357",
"created_at": "2022-09-04T14:42:02.784515Z",
"structure_string": "Be9 Cu3\n1.0\n6.904728 -2.084863 0.000000\n6.904728 2.084863 0.000000\n6.275210 0.000000 3.555794\nBe Cu\n9 3\ndirect\n0.063151 0.562795 0.562795 Be\n0.561914 0.062101 0.062101 Be\n0.562795 0.562795 0.063151 Be\n0.062101 0.062101 0.561914 Be\n0.812437 0.812437 0.812437 Be\n0.312605 0.312605 0.312605 Be\n0.562795 0.063151 0.562795 Be\n0.062101 0.561914 0.062101 Be\n0.124925 0.124925 0.124925 Be\n0.624808 0.624808 0.624808 Cu\n0.002709 0.002709 0.002709 Cu\n0.497658 0.497658 0.497658 Cu\n",
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"spacegroup": 160
},
{
"id": "mp-1224748",
"created_at": "2022-09-04T14:42:03.225066Z",
"structure_string": "K4 H28 Rh4 N24 O34\n1.0\n7.624634 0.019078 -0.647390\n-2.824753 8.849814 -0.112805\n0.145972 0.092356 16.978792\nK H Rh N O\n4 28 4 24 34\ndirect\n0.100012 0.387346 0.826794 K\n0.899988 0.612654 0.173206 K\n0.581252 0.270949 0.946648 K\n0.418748 0.729051 0.053352 K\n0.139114 0.846558 0.864471 H\n0.860886 0.153442 0.135529 H\n0.674411 0.359667 0.603643 H\n0.325589 0.640333 0.396357 H\n0.682067 0.761918 0.695585 H\n0.317933 0.238082 0.304415 H\n0.989477 0.599008 0.617365 H\n0.010523 0.400992 0.382635 H\n0.076024 0.864996 0.770241 H\n0.923976 0.135004 0.229759 H\n0.765713 0.944192 0.724434 H\n0.234287 0.055808 0.275566 H\n0.688691 0.226199 0.667216 H\n0.311309 0.773801 0.332784 H\n0.079255 0.999579 0.836443 H\n0.920745 0.000421 0.163557 H\n0.639701 0.181048 0.572268 H\n0.360299 0.818952 0.427732 H\n0.063628 0.595088 0.535689 H\n0.936372 0.404912 0.464311 H\n0.553136 0.844423 0.743011 H\n0.446864 0.155577 0.256989 H\n0.363322 0.324325 0.489540 H\n0.636678 0.675675 0.510459 H\n0.157054 0.197936 0.492723 H\n0.842946 0.802064 0.507277 H\n0.339848 0.140799 0.478872 H\n0.660152 0.859201 0.521128 H\n0.777300 0.773810 0.850467 Rh\n0.222700 0.226190 0.149533 Rh\n0.335985 0.200044 0.631518 Rh\n0.664015 0.799956 0.368482 Rh\n0.379275 0.430790 0.645693 N\n0.620725 0.569210 0.354307 N\n0.295130 0.218886 0.507674 N\n0.704870 0.781114 0.492326 N\n0.508830 0.669557 0.868502 N\n0.491170 0.330443 0.131498 N\n0.056100 0.150760 0.637591 N\n0.943900 0.849240 0.362409 N\n0.052256 0.885424 0.827425 N\n0.947744 0.114576 0.172575 N\n0.805298 0.582807 0.795933 N\n0.194702 0.417193 0.204067 N\n0.300679 0.970970 0.615216 N\n0.699321 0.029030 0.384784 N\n0.398008 0.176408 0.749599 N\n0.601992 0.823592 0.250401 N\n0.684492 0.839812 0.739151 N\n0.315508 0.160188 0.260849 N\n0.876722 0.711946 0.956280 N\n0.123278 0.288054 0.043720 N\n0.760567 0.973028 0.901394 N\n0.239433 0.026972 0.098606 N\n0.619717 0.248280 0.616821 N\n0.380283 0.751720 0.383179 N\n0.330983 0.228754 0.804096 O\n0.669017 0.771246 0.195904 O\n0.879891 0.598830 0.732229 O\n0.120109 0.401170 0.267771 O\n0.513332 0.108205 0.766542 O\n0.486668 0.891795 0.233458 O\n0.493510 0.516249 0.604350 O\n0.506490 0.483751 0.395650 O\n0.657540 0.971902 0.955189 O\n0.342460 0.028098 0.044811 O\n0.954575 0.107043 0.575417 O\n0.045425 0.892957 0.424583 O\n0.760049 0.456509 0.826691 O\n0.239951 0.543491 0.173309 O\n0.464044 0.553255 0.908381 O\n0.535956 0.446745 0.091619 O\n0.388371 0.723572 0.838957 O\n0.611629 0.276428 0.161043 O\n0.182024 0.876854 0.650006 O\n0.817976 0.123146 0.349994 O\n0.298247 0.483508 0.693849 O\n0.701753 0.516492 0.306151 O\n0.853003 0.095226 0.875156 O\n0.146997 0.904774 0.124844 O\n0.022349 0.676039 0.957580 O\n0.977651 0.323961 0.042419 O\n0.401609 0.930508 0.570775 O\n0.598391 0.069492 0.429225 O\n0.949783 0.573114 0.561736 O\n0.050217 0.426886 0.438264 O\n0.796436 0.711616 0.017434 O\n0.203564 0.288384 0.982566 O\n0.986423 0.158682 0.701385 O\n0.013577 0.841318 0.298615 O\n",
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],
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"volume": 1147.670359107443,
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"formula_full": "K4 H28 Rh4 N24 O34",
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},
{
"id": "mp-1202369",
"created_at": "2022-09-04T14:42:02.323060Z",
"structure_string": "Pr2 H32 C4 N22 O34\n1.0\n5.536496 4.639839 0.000000\n5.536496 -4.639839 0.000000\n1.920656 0.000000 -20.844453\nPr H C N O\n2 32 4 22 34\ndirect\n0.639235 0.360765 0.750000 Pr\n0.360765 0.639235 0.250000 Pr\n0.174699 0.329012 0.087940 H\n0.670988 0.825301 0.412060 H\n0.825301 0.670988 0.912060 H\n0.329012 0.174699 0.587940 H\n0.216291 0.084320 0.082716 H\n0.915680 0.783709 0.417284 H\n0.783709 0.915680 0.917284 H\n0.084320 0.216291 0.582716 H\n0.209086 0.526669 0.998118 H\n0.473331 0.790914 0.501882 H\n0.790914 0.473331 0.001882 H\n0.526669 0.209086 0.498118 H\n0.277115 0.434511 0.922916 H\n0.565489 0.722885 0.577084 H\n0.722885 0.565489 0.077084 H\n0.434511 0.277115 0.422916 H\n0.317224 0.103008 0.914062 H\n0.896992 0.682776 0.585938 H\n0.682776 0.896992 0.085938 H\n0.103008 0.317224 0.414062 H\n0.278617 0.959129 0.982139 H\n0.040871 0.721383 0.517861 H\n0.721383 0.040871 0.017861 H\n0.959129 0.278617 0.482139 H\n0.448136 0.995506 0.780873 H\n0.004494 0.551864 0.719127 H\n0.551864 0.004494 0.219127 H\n0.995506 0.448136 0.280873 H\n0.278296 0.160549 0.768863 H\n0.839451 0.721704 0.731137 H\n0.721704 0.839451 0.231137 H\n0.160549 0.278296 0.268863 H\n0.239273 0.240120 0.997441 C\n0.759880 0.760727 0.502559 C\n0.760727 0.759880 0.002559 C\n0.240120 0.239273 0.497441 C\n0.405765 0.655518 0.838063 N\n0.344482 0.594235 0.661937 N\n0.594235 0.344482 0.161937 N\n0.655518 0.405765 0.338063 N\n0.193330 0.215791 0.060216 N\n0.784209 0.806670 0.439784 N\n0.806670 0.784209 0.939784 N\n0.215791 0.193330 0.560216 N\n0.233699 0.413403 0.970165 N\n0.586597 0.766301 0.529835 N\n0.766301 0.586597 0.029835 N\n0.413403 0.233699 0.470165 N\n0.970231 0.029769 0.750000 N\n0.029769 0.970231 0.250000 N\n0.765937 0.285962 0.892958 N\n0.714038 0.234063 0.607042 N\n0.234063 0.714038 0.107042 N\n0.285962 0.765937 0.392958 N\n0.288675 0.089455 0.962090 N\n0.910545 0.711325 0.537910 N\n0.711325 0.910545 0.037910 N\n0.089455 0.288675 0.462090 N\n0.992605 0.197496 0.760631 O\n0.802504 0.007395 0.739369 O\n0.007395 0.802504 0.239369 O\n0.197496 0.992605 0.260631 O\n0.103446 0.896554 0.750000 O\n0.896554 0.103446 0.250000 O\n0.784677 0.439515 0.861516 O\n0.560485 0.215323 0.638484 O\n0.215323 0.560485 0.138484 O\n0.439515 0.784677 0.361516 O\n0.708488 0.159774 0.863625 O\n0.840226 0.291512 0.636375 O\n0.291512 0.840226 0.136375 O\n0.159774 0.708488 0.363625 O\n0.801765 0.258311 0.951087 O\n0.741689 0.198235 0.548913 O\n0.198235 0.741689 0.048913 O\n0.258311 0.801765 0.451087 O\n0.394993 0.478339 0.842186 O\n0.521661 0.605007 0.657814 O\n0.605007 0.521661 0.157814 O\n0.478339 0.394993 0.342186 O\n0.509308 0.710914 0.790996 O\n0.289086 0.490692 0.709004 O\n0.490692 0.289086 0.209004 O\n0.710914 0.509308 0.290996 O\n0.321163 0.762865 0.877974 O\n0.237135 0.678837 0.622026 O\n0.678837 0.237135 0.122026 O\n0.762865 0.321163 0.377974 O\n0.411336 0.133394 0.779136 O\n0.866606 0.588664 0.720864 O\n0.588664 0.866606 0.220864 O\n0.133394 0.411336 0.279136 O\n",
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{
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"formula_full": "Li4 Bi8 O16",
"formula_reduced": "Li(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -164.43434986999998,
"energy_per_atom": -5.872655352499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.44234987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.760000Z",
"spacegroup": 61
}
]
}