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{
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{
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{
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"structure_string": "Fe4 S4\n1.0\n3.322012 0.000000 0.000000\n0.000000 5.176552 0.000000\n0.000000 0.000000 5.569058\nFe S\n4 4\ndirect\n0.750000 0.984285 0.203209 Fe\n0.250000 0.015715 0.796791 Fe\n0.750000 0.484285 0.296791 Fe\n0.250000 0.515715 0.703209 Fe\n0.750000 0.784694 0.582249 S\n0.250000 0.215306 0.417751 S\n0.750000 0.284694 0.917751 S\n0.250000 0.715306 0.082249 S\n",
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{
"id": "mp-1517399",
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"structure_string": "K1 Nd1 Zr1 Nb1 O6\n1.0\n-0.000000 -4.120032 -4.120032\n4.120032 0.000000 -4.120032\n4.120032 -4.120032 0.000000\nK Nd Zr Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 0.000000 Nb\n0.754391 0.245609 0.245609 O\n0.245609 0.754391 0.754391 O\n0.754391 0.245609 0.754391 O\n0.245609 0.754391 0.245609 O\n0.754391 0.754391 0.245609 O\n0.245609 0.245609 0.754391 O\n",
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{
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"structure_string": "Nb3 S4\n1.0\n1.655546 -2.867490 0.000000\n1.655546 2.867490 0.000000\n0.000000 0.000000 13.106915\nNb S\n3 4\ndirect\n0.000000 0.000000 0.245292 Nb\n0.000000 0.000000 0.754708 Nb\n0.000000 0.000000 0.500000 Nb\n0.333333 0.666667 0.371326 S\n0.666667 0.333333 0.628674 S\n0.666667 0.333333 0.875374 S\n0.333333 0.666667 0.124626 S\n",
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{
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"structure_string": "Er2 Cl6 O12\n1.0\n6.674159 0.000000 0.000000\n0.000000 5.716071 0.000000\n0.000000 2.973027 9.828896\nEr Cl O\n2 6 12\ndirect\n0.337491 0.500000 0.250000 Er\n0.662509 0.500000 0.750000 Er\n0.768028 0.695955 0.053525 Cl\n0.231972 0.304045 0.946475 Cl\n0.768028 0.304045 0.446475 Cl\n0.231972 0.695955 0.553525 Cl\n0.003686 0.000000 0.750000 Cl\n0.996314 0.000000 0.250000 Cl\n0.127940 0.177824 0.305720 O\n0.872060 0.822176 0.694280 O\n0.127940 0.822176 0.194280 O\n0.872060 0.177824 0.805720 O\n0.582883 0.745909 0.138251 O\n0.417117 0.254091 0.861749 O\n0.582883 0.254091 0.361749 O\n0.417117 0.745909 0.638251 O\n0.286112 0.529915 0.460908 O\n0.713888 0.470085 0.539092 O\n0.286112 0.470085 0.039092 O\n0.713888 0.529915 0.960908 O\n",
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{
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{
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"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
"energy_per_atom": -7.961634233310812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.30586653,
"band_gap": 2.823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1571901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-1435",
"created_at": "2022-09-04T14:48:14.256829Z",
"structure_string": "Sr4 Zn20\n1.0\n5.232011 0.000000 0.000000\n0.000000 6.861537 0.000000\n0.000000 0.000000 13.167220\nSr Zn\n4 20\ndirect\n0.250000 0.646637 0.910507 Sr\n0.250000 0.853363 0.410507 Sr\n0.750000 0.353363 0.089493 Sr\n0.750000 0.146637 0.589493 Sr\n0.250000 0.339123 0.714059 Zn\n0.250000 0.160877 0.214059 Zn\n0.750000 0.660877 0.285941 Zn\n0.750000 0.839123 0.785941 Zn\n0.250000 0.957878 0.705595 Zn\n0.250000 0.542122 0.205595 Zn\n0.750000 0.042122 0.294405 Zn\n0.750000 0.457878 0.794405 Zn\n0.998112 0.152753 0.857111 Zn\n0.501888 0.347247 0.357111 Zn\n0.498112 0.847247 0.142889 Zn\n0.001888 0.652753 0.642889 Zn\n0.001888 0.847247 0.142889 Zn\n0.498112 0.652753 0.642889 Zn\n0.501888 0.152753 0.857111 Zn\n0.998112 0.347247 0.357111 Zn\n0.250000 0.405710 0.521808 Zn\n0.250000 0.094290 0.021808 Zn\n0.750000 0.594290 0.478192 Zn\n0.750000 0.905710 0.978192 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sr",
"Zn"
],
"chemical_system": "Sr-Zn",
"density": 5.826695450863321,
"density_atomic": 0.050772329735391204,
"volume": 472.6984191011159,
"volume_molar": 11.861068403568302,
"formula_full": "Sr4 Zn20",
"formula_reduced": "SrZn5",
"formula_anonymous": "AB5",
"energy": -37.29523562,
"energy_per_atom": -1.5539681508333334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -37.29523562,
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"updated_at": "2021-11-28T01:38:41.401000Z",
"spacegroup": 62
},
{
"id": "mp-581024",
"created_at": "2022-09-04T14:48:14.901306Z",
"structure_string": "Cs1 K2 Sb1\n1.0\n0.000000 4.379360 4.379360\n4.379360 0.000000 4.379360\n4.379360 4.379360 0.000000\nCs K Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"K",
"Sb"
],
"chemical_system": "Cs-K-Sb",
"density": 3.290420830586038,
"density_atomic": 0.023812119519381003,
"volume": 167.9816866677637,
"volume_molar": 25.290234055387213,
"formula_full": "Cs1 K2 Sb1",
"formula_reduced": "CsK2Sb",
"formula_anonymous": "ABC2",
"energy": -8.94253208,
"energy_per_atom": -2.23563302,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -8.75053208,
"band_gap": 0.8633999999999997,
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"total_magnetization": 0.000106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.307000Z",
"spacegroup": 225
}
]
}