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{
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"structure_string": "Li8 Sn4 P8 O28\n1.0\n2.685536 -1.027757 -6.334141\n4.578089 10.316174 -0.624478\n7.521735 1.412415 6.016772\nLi Sn P O\n8 4 8 28\ndirect\n0.007478 0.458101 0.220124 Li\n0.612635 0.378457 0.074558 Li\n0.687554 0.029899 0.502604 Li\n0.189072 0.787866 0.138078 Li\n0.189711 0.977089 0.466649 Li\n0.806925 0.203568 0.862103 Li\n0.364228 0.620961 0.920357 Li\n0.948135 0.511509 0.866740 Li\n0.353710 0.253257 0.508342 Sn\n0.714771 0.812321 0.103422 Sn\n0.282263 0.204152 0.875479 Sn\n0.648508 0.743321 0.496840 Sn\n0.072457 0.217847 0.167886 P\n0.721270 0.080775 0.186633 P\n0.490317 0.519963 0.268905 P\n0.136583 0.692465 0.473408 P\n0.835705 0.301180 0.515746 P\n0.497290 0.481985 0.730704 P\n0.297474 0.924104 0.797123 P\n0.935737 0.799996 0.816142 P\n0.090022 0.179014 0.036475 O\n0.560779 0.210062 0.101759 O\n0.270319 0.178962 0.311817 O\n0.950488 0.361679 0.089896 O\n0.987405 0.329862 0.423970 O\n0.943391 0.115218 0.259748 O\n0.576777 0.506511 0.146679 O\n0.051093 0.721385 0.294684 O\n0.309229 0.448516 0.286327 O\n0.324229 0.018987 0.641348 O\n0.437798 0.662758 0.238765 O\n0.703576 0.203945 0.488111 O\n0.743656 0.030885 0.064375 O\n0.315291 0.556120 0.555044 O\n0.676063 0.443129 0.444829 O\n0.298288 0.982503 0.916726 O\n0.241367 0.800504 0.495318 O\n0.567103 0.341563 0.756362 O\n0.697769 0.978246 0.338009 O\n0.672177 0.560247 0.720438 O\n0.938310 0.258566 0.696277 O\n0.408464 0.486005 0.855324 O\n0.066022 0.902451 0.728291 O\n0.977491 0.655726 0.556965 O\n0.053915 0.657331 0.888744 O\n0.735489 0.840127 0.673494 O\n0.444035 0.788843 0.884647 O\n0.916480 0.837276 0.949541 O\n",
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},
{
"id": "mp-1177673",
"created_at": "2022-09-04T14:48:09.105586Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n6.462443 0.000000 0.000000\n0.071494 9.416983 0.000000\n0.062205 4.635956 9.018815\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.261617 0.330706 0.563686 Li\n0.253129 0.831045 0.067206 Li\n0.033719 0.484427 0.234206 Li\n0.966281 0.515573 0.765794 Li\n0.746871 0.168955 0.932794 Li\n0.738383 0.669294 0.436314 Li\n0.747587 0.740030 0.930827 Fe\n0.744173 0.229590 0.436691 Fe\n0.255827 0.770410 0.563309 Fe\n0.252413 0.259970 0.069173 Fe\n0.243759 0.648421 0.931147 P\n0.247917 0.153127 0.425895 P\n0.752083 0.846873 0.574105 P\n0.756241 0.351579 0.068853 P\n0.762316 0.335937 0.625395 C\n0.752150 0.830855 0.129669 C\n0.247850 0.169145 0.870331 C\n0.237684 0.664063 0.374605 C\n0.742950 0.936402 0.990387 O\n0.755549 0.440394 0.485392 O\n0.247846 0.139368 0.762162 O\n0.748121 0.187528 0.651652 O\n0.218799 0.629096 0.268221 O\n0.759344 0.681866 0.152017 O\n0.062506 0.745362 0.952890 O\n0.437511 0.733263 0.948924 O\n0.063925 0.257300 0.434507 O\n0.437168 0.242578 0.445157 O\n0.749256 0.856448 0.721341 O\n0.238662 0.980282 0.551926 O\n0.770104 0.360664 0.216740 O\n0.228879 0.474173 0.060589 O\n0.771121 0.525827 0.939411 O\n0.229896 0.639336 0.783260 O\n0.761338 0.019718 0.448074 O\n0.250744 0.143552 0.278659 O\n0.562832 0.757422 0.554843 O\n0.936075 0.742700 0.565493 O\n0.937494 0.254638 0.047110 O\n0.562489 0.266737 0.051076 O\n0.240656 0.318134 0.847983 O\n0.781201 0.370904 0.731779 O\n0.251879 0.812472 0.348348 O\n0.752154 0.860632 0.237838 O\n0.244451 0.559606 0.514608 O\n0.257050 0.063598 0.009613 O\n",
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"formula_full": "Li6 Fe4 P4 C4 O28",
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{
"id": "mp-37843",
"created_at": "2022-09-04T14:43:12.509014Z",
"structure_string": "La12 Ni6 O25\n1.0\n5.489326 0.000000 0.000000\n0.001909 5.591908 0.000000\n0.006763 2.783002 19.033163\nLa Ni O\n12 6 25\ndirect\n0.489851 0.617423 0.760328 La\n0.996687 0.573912 0.909235 La\n0.491001 0.314119 0.427539 La\n0.992209 0.209525 0.576349 La\n0.009466 0.144047 0.760343 La\n0.492427 0.041865 0.909294 La\n0.494628 0.970454 0.098946 La\n0.996929 0.900781 0.237789 La\n0.013119 0.783153 0.427607 La\n0.512001 0.736652 0.576409 La\n0.995518 0.462968 0.099086 La\n0.493397 0.395042 0.237554 La\n0.501717 0.176763 0.668314 Ni\n0.989915 0.018247 0.002357 Ni\n0.505074 0.852119 0.334584 Ni\n0.000647 0.676398 0.668349 Ni\n0.499065 0.507815 0.002414 Ni\n0.994767 0.341189 0.334631 Ni\n0.026421 0.567228 0.784938 O\n0.503698 0.627220 0.879185 O\n0.752083 0.427578 0.664580 O\n0.251984 0.434161 0.654530 O\n0.534298 0.185844 0.551780 O\n0.472355 0.170232 0.784839 O\n0.993566 0.019340 0.879352 O\n0.752925 0.081286 0.359708 O\n0.252574 0.095619 0.341882 O\n0.945164 0.029116 0.110355 O\n0.750456 0.918802 0.682575 O\n0.250829 0.925274 0.671694 O\n0.551372 0.966373 0.226549 O\n0.468807 0.734651 0.457553 O\n0.969468 0.784762 0.551906 O\n0.244924 0.683813 0.167824 O\n0.744330 0.761833 0.004929 O\n0.244178 0.762021 0.003390 O\n0.033359 0.333349 0.457581 O\n0.747463 0.593261 0.336363 O\n0.247987 0.600913 0.329789 O\n0.541703 0.392587 0.110753 O\n0.946564 0.336604 0.226475 O\n0.743827 0.273555 0.979651 O\n0.244246 0.268442 0.992022 O\n",
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{
"id": "mp-1216369",
"created_at": "2022-09-04T14:44:59.081891Z",
"structure_string": "Zr4 P6 H6 O26\n1.0\n8.889457 0.000000 0.000000\n4.402801 7.735703 0.000000\n4.387836 2.451607 7.987127\nZr P H O\n4 6 6 26\ndirect\n0.349256 0.348925 0.941620 Zr\n0.847619 0.858084 0.442196 Zr\n0.647254 0.643281 0.051311 Zr\n0.142233 0.151808 0.551222 Zr\n0.248540 0.963940 0.243888 P\n0.535169 0.250271 0.249316 P\n0.963107 0.536082 0.248482 P\n0.462243 0.746864 0.744200 P\n0.036445 0.470934 0.741182 P\n0.752203 0.030542 0.755615 P\n0.455164 0.484888 0.464782 H\n0.646368 0.524509 0.388316 H\n0.935677 0.012671 0.977815 H\n0.159649 0.954337 0.885074 H\n0.492929 0.540131 0.591116 H\n0.059365 0.965851 0.097694 H\n0.121918 0.515794 0.086760 O\n0.258330 0.136556 0.096509 O\n0.502528 0.274815 0.091825 O\n0.005901 0.645411 0.593787 O\n0.768905 0.010703 0.593872 O\n0.625072 0.773744 0.588814 O\n0.868934 0.491326 0.899809 O\n0.741083 0.857313 0.903103 O\n0.489118 0.716501 0.906184 O\n0.994595 0.362167 0.396052 O\n0.224443 0.984345 0.407253 O\n0.368882 0.227569 0.405048 O\n0.546334 0.482971 0.496549 O\n0.047518 0.004987 0.981121 O\n0.577242 0.190310 0.800417 O\n0.432995 0.581604 0.758175 O\n0.206203 0.430181 0.778754 O\n0.704640 0.080048 0.278728 O\n0.932236 0.697747 0.291796 O\n0.080117 0.932669 0.264102 O\n0.420866 0.800750 0.203198 O\n0.562954 0.421107 0.222947 O\n0.783645 0.568590 0.226717 O\n0.288744 0.920271 0.725497 O\n0.065738 0.313000 0.692324 O\n0.919637 0.065504 0.726829 O\n",
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{
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"structure_string": "Ba8 Tb4 Hf4 O24\n1.0\n8.673378 0.000000 -0.000000\n0.000000 8.673378 0.000000\n0.000000 0.000000 8.673378\nBa Tb Hf O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Hf\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.250000 Hf\n0.250000 0.250000 0.750000 Hf\n0.234726 0.266366 0.510141 O\n0.234726 0.733634 0.489859 O\n0.765274 0.266366 0.489859 O\n0.765274 0.733634 0.510141 O\n0.266366 0.510141 0.234726 O\n0.733634 0.489859 0.234726 O\n0.266366 0.489859 0.765274 O\n0.733634 0.510141 0.765274 O\n0.510141 0.234726 0.266366 O\n0.489859 0.234726 0.733634 O\n0.489859 0.765274 0.266366 O\n0.510141 0.765274 0.733634 O\n0.265274 0.233634 0.989859 O\n0.265274 0.766366 0.010141 O\n0.734726 0.233634 0.010141 O\n0.734726 0.766366 0.989859 O\n0.233634 0.989859 0.265274 O\n0.766366 0.010141 0.265274 O\n0.233634 0.010141 0.734726 O\n0.766366 0.989859 0.734726 O\n0.989859 0.265274 0.233634 O\n0.010141 0.265274 0.766366 O\n0.010141 0.734726 0.233634 O\n0.989859 0.734726 0.766366 O\n",
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{
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{
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"id": "mp-768623",
"created_at": "2022-09-04T14:40:06.868485Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n-5.141896 0.000000 0.000000\n0.744004 8.351748 0.000000\n-0.014372 -0.203551 -12.967945\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.224286 0.108697 0.376457 Li\n0.242419 0.100898 0.881790 Li\n0.752810 0.285815 0.770698 Li\n0.247190 0.714185 0.229302 Li\n0.775714 0.891303 0.623543 Li\n0.757581 0.899102 0.118210 Li\n0.197389 0.334443 0.620690 Fe\n0.199991 0.327983 0.124181 Fe\n0.802611 0.665557 0.379310 Fe\n0.800009 0.672017 0.875819 Fe\n0.275707 0.421346 0.371187 P\n0.270491 0.422638 0.873952 P\n0.724293 0.578654 0.628813 P\n0.729509 0.577362 0.126048 P\n0.292169 0.036453 0.130073 C\n0.300255 0.045521 0.627741 C\n0.699745 0.954479 0.372259 C\n0.707831 0.963547 0.869927 C\n0.054716 0.074943 0.622640 O\n0.049673 0.069587 0.125010 O\n0.615109 0.089683 0.374396 O\n0.633089 0.102674 0.856217 O\n0.464625 0.158353 0.120581 O\n0.465676 0.174768 0.633751 O\n0.166412 0.306032 0.784226 O\n0.207949 0.303804 0.279938 O\n0.196972 0.319207 0.466857 O\n0.225877 0.314402 0.969678 O\n0.864795 0.423166 0.637584 O\n0.872659 0.425283 0.120558 O\n0.571314 0.475581 0.372538 O\n0.569230 0.466903 0.857926 O\n0.428686 0.524419 0.627462 O\n0.430770 0.533097 0.142074 O\n0.135205 0.576834 0.362416 O\n0.127341 0.574717 0.879442 O\n0.803028 0.680793 0.533143 O\n0.792051 0.696196 0.720062 O\n0.774123 0.685598 0.030322 O\n0.833588 0.693968 0.215774 O\n0.534324 0.825232 0.366249 O\n0.535375 0.841647 0.879419 O\n0.384891 0.910317 0.625604 O\n0.366911 0.897326 0.143783 O\n0.945284 0.925057 0.377360 O\n0.950327 0.930413 0.874990 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.638727555691242,
"density_atomic": 0.08260113248777415,
"volume": 556.8930911063295,
"volume_molar": 7.2906273541604785,
"formula_full": "Li6 Fe4 P4 C4 O28",
"formula_reduced": "Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -342.71836864,
"energy_per_atom": -7.450399318260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.45836864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0007035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.802000Z",
"spacegroup": 2
}
]
}