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{
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{
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{
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"structure_string": "Li1 Sm4 Tm4 O12\n1.0\n6.123307 0.045404 -0.080110\n0.065342 8.375574 -0.055030\n-0.075169 -0.037175 5.718024\nLi Sm Tm O\n1 4 4 12\ndirect\n0.253606 0.852183 0.872496 Li\n0.065831 0.265342 0.984643 Sm\n0.447530 0.760272 0.458617 Sm\n0.566690 0.261636 0.534303 Sm\n0.898024 0.712739 0.014436 Sm\n0.012279 0.003081 0.483799 Tm\n0.998443 0.502742 0.503117 Tm\n0.546415 0.029335 0.012248 Tm\n0.482453 0.500435 0.001572 Tm\n0.079871 0.753300 0.648931 O\n0.166667 0.547069 0.174379 O\n0.222399 0.922123 0.188425 O\n0.289658 0.413018 0.696920 O\n0.320706 0.059295 0.700234 O\n0.434358 0.255200 0.151609 O\n0.539316 0.756337 0.860323 O\n0.721307 0.908468 0.293775 O\n0.677347 0.563679 0.323490 O\n0.812310 0.091395 0.789491 O\n0.801972 0.447811 0.820706 O\n0.923235 0.246104 0.351070 O\n",
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{
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"structure_string": "Er2 Cu2 W4 O16\n1.0\n5.984533 0.000000 0.000000\n0.000000 5.081661 0.000000\n0.000000 4.591694 9.979072\nEr Cu W O\n2 2 4 16\ndirect\n0.334064 0.000000 0.750000 Er\n0.665936 0.000000 0.250000 Er\n0.716131 0.500000 0.750000 Cu\n0.283869 0.500000 0.250000 Cu\n0.169015 0.762183 0.488960 W\n0.830985 0.237817 0.511040 W\n0.169015 0.237817 0.011040 W\n0.830985 0.762183 0.988960 W\n0.360990 0.731289 0.363483 O\n0.360990 0.268711 0.136517 O\n0.639010 0.268711 0.636517 O\n0.639010 0.731289 0.863483 O\n0.910370 0.161712 0.889298 O\n0.910370 0.838288 0.610702 O\n0.089630 0.838288 0.110702 O\n0.089630 0.161712 0.389298 O\n0.634334 0.216520 0.387795 O\n0.634334 0.783480 0.112205 O\n0.365666 0.783480 0.612205 O\n0.365666 0.216520 0.887795 O\n0.885428 0.660597 0.402764 O\n0.114572 0.339403 0.597236 O\n0.885428 0.339403 0.097236 O\n0.114572 0.660597 0.902764 O\n",
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{
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"structure_string": "Al16 O24\n1.0\n-5.592100 0.000000 0.000000\n2.524008 5.312732 0.000000\n-0.805915 -2.831077 -13.883414\nAl O\n16 24\ndirect\n0.919394 0.122324 0.092536 Al\n0.967244 0.754001 0.267378 Al\n0.631966 0.480218 0.427100 Al\n0.409715 0.139406 0.121249 Al\n0.749870 0.229763 0.284455 Al\n0.269227 0.321051 0.261675 Al\n0.382708 0.927164 0.442227 Al\n0.128846 0.769889 0.817990 Al\n0.295734 0.152045 0.619716 Al\n0.109139 0.406500 0.448840 Al\n0.220535 0.643957 0.655101 Al\n0.681744 0.691508 0.607551 Al\n0.049548 0.211936 0.849367 Al\n0.614709 0.639621 0.842143 Al\n0.000314 0.649141 0.051759 Al\n0.519451 0.039777 0.939059 Al\n0.391456 0.047504 0.250742 O\n0.078317 0.503696 0.262965 O\n0.352357 0.901096 0.052189 O\n0.919225 0.049092 0.254094 O\n0.124525 0.363044 0.581499 O\n0.756591 0.319917 0.103801 O\n0.475792 0.863542 0.565715 O\n0.747948 0.199752 0.414609 O\n0.626396 0.503775 0.279841 O\n0.927690 0.819486 0.126217 O\n0.600681 0.401015 0.560070 O\n0.902698 0.632123 0.930609 O\n0.250743 0.346055 0.114644 O\n0.443302 0.673345 0.412662 O\n0.391267 0.273033 0.890821 O\n0.511268 0.571616 0.719521 O\n0.024592 0.839854 0.593332 O\n0.282252 0.207139 0.408819 O\n0.414570 0.753981 0.894780 O\n0.003024 0.687417 0.407598 O\n0.911883 0.942922 0.793014 O\n0.866253 0.133913 0.960065 O\n0.022715 0.477921 0.769996 O\n0.355177 0.969712 0.725775 O\n",
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"id": "mp-698762",
"created_at": "2022-09-04T14:43:14.709891Z",
"structure_string": "Ta12 Mn24 O54\n1.0\n4.813064 0.128429 3.561209\n1.823609 4.481995 3.580039\n1.791428 1.472519 54.922546\nTa Mn O\n12 24 54\ndirect\n0.034715 0.029133 0.002166 Ta\n0.020366 0.028645 0.114408 Ta\n0.225763 0.232574 0.134410 Ta\n0.222486 0.216388 0.246908 Ta\n0.217821 0.246047 0.356647 Ta\n0.223410 0.205245 0.470755 Ta\n0.517003 0.533737 0.392084 Ta\n0.222110 0.216192 0.580342 Ta\n0.219905 0.246430 0.690075 Ta\n0.222048 0.203401 0.804393 Ta\n0.514181 0.532592 0.725622 Ta\n0.221891 0.209616 0.914144 Ta\n0.244758 0.231140 0.022891 Mn\n0.561062 0.538672 0.049026 Mn\n0.023120 0.008165 0.224879 Mn\n0.740410 0.739085 0.078829 Mn\n0.509910 0.504992 0.169780 Mn\n0.019390 0.031405 0.332994 Mn\n0.717629 0.706388 0.195876 Mn\n0.531904 0.515638 0.277664 Mn\n0.016242 0.997105 0.449752 Mn\n0.741439 0.722112 0.300275 Mn\n0.023002 0.015775 0.557838 Mn\n0.724734 0.732163 0.416142 Mn\n0.507706 0.505435 0.503588 Mn\n0.024764 0.030959 0.666072 Mn\n0.718629 0.719459 0.527249 Mn\n0.533357 0.517010 0.609768 Mn\n0.014295 0.994070 0.783547 Mn\n0.747047 0.718768 0.632478 Mn\n0.019820 0.016963 0.891497 Mn\n0.724286 0.735326 0.748883 Mn\n0.511474 0.504323 0.836674 Mn\n0.718213 0.714338 0.861718 Mn\n0.501140 0.521887 0.947059 Mn\n0.726388 0.745585 0.967072 Mn\n0.135104 0.399391 0.094984 O\n0.400760 0.855480 0.011800 O\n0.837443 0.123958 0.045422 O\n0.263554 0.637460 0.108699 O\n0.668053 0.907962 0.034083 O\n0.109037 0.408412 0.206453 O\n0.935472 0.285933 0.075877 O\n0.402140 0.847025 0.125376 O\n0.847865 0.118747 0.154697 O\n0.342071 0.578906 0.215393 O\n0.612961 0.984201 0.141878 O\n0.133387 0.396574 0.318321 O\n0.964225 0.308693 0.174357 O\n0.416232 0.850188 0.235569 O\n0.851889 0.102059 0.271291 O\n0.337321 0.582906 0.330493 O\n0.575364 0.958359 0.259450 O\n0.157745 0.430463 0.421750 O\n0.962426 0.337420 0.286269 O\n0.386466 0.824115 0.354476 O\n0.793861 0.180518 0.379938 O\n0.355094 0.575141 0.435589 O\n0.574715 0.943415 0.371766 O\n0.103425 0.419150 0.539933 O\n0.931657 0.360191 0.396318 O\n0.413952 0.847810 0.457025 O\n0.855247 0.132263 0.487703 O\n0.338512 0.574149 0.550402 O\n0.583771 0.950935 0.480505 O\n0.139337 0.396566 0.651451 O\n0.977951 0.326598 0.507041 O\n0.419175 0.859084 0.567564 O\n0.853025 0.099891 0.604494 O\n0.339129 0.581527 0.664496 O\n0.576654 0.952359 0.592974 O\n0.155127 0.430568 0.755274 O\n0.959799 0.331649 0.620301 O\n0.384711 0.824433 0.688148 O\n0.793935 0.183060 0.713000 O\n0.354082 0.572761 0.769203 O\n0.574691 0.942014 0.705383 O\n0.115156 0.418260 0.872214 O\n0.929931 0.361527 0.729617 O\n0.417370 0.849639 0.789885 O\n0.856558 0.127434 0.821262 O\n0.325838 0.570171 0.886374 O\n0.577803 0.947585 0.814951 O\n0.102421 0.415741 0.981978 O\n0.971363 0.328698 0.840554 O\n0.415738 0.860396 0.901537 O\n0.841380 0.135100 0.935807 O\n0.287882 0.657054 0.993809 O\n0.588371 0.945014 0.925653 O\n0.967507 0.271385 0.959607 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 6.407343391617235,
"density_atomic": 0.07976225556313703,
"volume": 1128.3532463391678,
"volume_molar": 7.550113418286025,
"formula_full": "Ta12 Mn24 O54",
"formula_reduced": "Ta2Mn4O9",
"formula_anonymous": "A2B4C9",
"energy": -852.82449923,
"energy_per_atom": -9.475827769222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -775.6944992300001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.8642461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.263000Z",
"spacegroup": 1
},
{
"id": "mp-616240",
"created_at": "2022-09-04T14:43:14.716712Z",
"structure_string": "K4 Pt2 C8 S8 N8\n1.0\n15.271736 0.000000 0.000000\n0.000000 4.471180 0.000000\n0.000000 2.510861 11.206631\nK Pt C S N\n4 2 8 8 8\ndirect\n0.811543 0.655041 0.961315 K\n0.188457 0.344959 0.038685 K\n0.688457 0.655041 0.461315 K\n0.311543 0.344959 0.538685 K\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.655636 0.221120 0.211714 C\n0.155636 0.778880 0.288286 C\n0.844364 0.221120 0.711714 C\n0.922415 0.010350 0.224612 C\n0.344364 0.778880 0.788286 C\n0.577585 0.010350 0.724612 C\n0.077585 0.989650 0.775388 C\n0.422415 0.989650 0.275388 C\n0.660449 0.160283 0.076737 S\n0.160449 0.839717 0.423263 S\n0.839551 0.160283 0.576737 S\n0.906816 0.823816 0.356097 S\n0.406816 0.176184 0.143903 S\n0.593184 0.823816 0.856097 S\n0.093184 0.176184 0.643903 S\n0.339551 0.839717 0.923263 S\n0.652938 0.262958 0.310552 N\n0.065236 0.857270 0.878291 N\n0.434764 0.857270 0.378291 N\n0.934764 0.142730 0.121709 N\n0.565236 0.142730 0.621709 N\n0.152938 0.737042 0.189448 N\n0.847062 0.262958 0.810552 N\n0.347062 0.737042 0.689448 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"K",
"Pt",
"C",
"S",
"N"
],
"chemical_system": "C-K-N-Pt-S",
"density": 2.1943671124677318,
"density_atomic": 0.039204473035637476,
"volume": 765.2188048218256,
"volume_molar": 15.360851182786668,
"formula_full": "K4 Pt2 C8 S8 N8",
"formula_reduced": "K2PtC4(SN)4",
"formula_anonymous": "AB2C4D4E4",
"energy": -193.95401366,
"energy_per_atom": -6.465133788666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.04201366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0041457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.426000Z",
"spacegroup": 14
}
]
}