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{
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{
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},
{
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"structure_string": "H8 C12 N4 Cl4 O4 F16\n1.0\n5.636126 0.000000 0.000000\n0.000000 10.184876 0.000000\n0.000000 1.945851 12.101550\nH C N Cl O F\n8 12 4 4 4 16\ndirect\n0.978370 0.869366 0.024623 H\n0.021630 0.130634 0.975377 H\n0.478370 0.630634 0.975377 H\n0.521630 0.369366 0.024623 H\n0.796565 0.747549 0.103169 H\n0.203435 0.252451 0.896831 H\n0.296565 0.752451 0.896831 H\n0.703435 0.247549 0.103169 H\n0.722684 0.945438 0.111529 C\n0.277316 0.054562 0.888471 C\n0.222684 0.554562 0.888471 C\n0.777316 0.445438 0.111529 C\n0.589651 0.893568 0.315996 C\n0.410349 0.106432 0.684004 C\n0.089651 0.606432 0.684004 C\n0.910349 0.393568 0.315996 C\n0.511454 0.906164 0.192451 C\n0.488546 0.093836 0.807549 C\n0.011454 0.593836 0.807549 C\n0.988546 0.406164 0.192451 C\n0.840853 0.845768 0.079347 N\n0.159147 0.154232 0.920653 N\n0.340853 0.654232 0.920653 N\n0.659147 0.345768 0.079347 N\n0.853488 0.646578 0.591411 Cl\n0.146512 0.353422 0.408589 Cl\n0.353488 0.853422 0.408589 Cl\n0.646512 0.146578 0.591411 Cl\n0.731333 0.565910 0.083553 O\n0.268667 0.434090 0.916447 O\n0.231333 0.934090 0.916447 O\n0.768667 0.065910 0.083553 O\n0.758782 0.796237 0.333736 F\n0.241218 0.203763 0.666264 F\n0.258782 0.703763 0.666264 F\n0.741218 0.296237 0.333736 F\n0.416754 0.785909 0.177375 F\n0.583246 0.214091 0.822625 F\n0.916754 0.714091 0.822625 F\n0.083246 0.285909 0.177375 F\n0.806577 0.509175 0.333567 F\n0.193423 0.490825 0.666433 F\n0.306577 0.990825 0.666433 F\n0.693423 0.009175 0.333567 F\n0.337532 0.000181 0.172180 F\n0.662468 0.999819 0.827820 F\n0.837532 0.499819 0.827820 F\n0.162468 0.500181 0.172180 F\n",
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},
{
"id": "mp-1220004",
"created_at": "2022-09-04T14:39:58.471784Z",
"structure_string": "P4 Ir4 S4\n1.0\n5.693542 0.000000 0.000000\n0.000000 5.693542 0.000000\n0.000000 0.000000 5.693542\nP Ir S\n4 4 4\ndirect\n0.887824 0.112176 0.612176 P\n0.112176 0.612176 0.887824 P\n0.612176 0.887824 0.112176 P\n0.387824 0.387824 0.387824 P\n0.494601 0.505399 0.005399 Ir\n0.505399 0.005399 0.494601 Ir\n0.005399 0.494601 0.505399 Ir\n0.994601 0.994601 0.994601 Ir\n0.109719 0.890281 0.390281 S\n0.890281 0.390281 0.109719 S\n0.390281 0.109719 0.890281 S\n0.609719 0.609719 0.609719 S\n",
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{
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"structure_string": "K16 S32 N16 O64 F32\n1.0\n12.177711 0.000000 0.000000\n0.000000 14.267658 0.000000\n0.000000 0.000000 14.619302\nK S N O F\n16 32 16 64 32\ndirect\n0.004256 0.340242 0.552934 K\n0.128111 0.891302 0.220403 K\n0.628111 0.108698 0.279597 K\n0.871889 0.608698 0.720403 K\n0.495744 0.340242 0.052934 K\n0.004256 0.840242 0.947066 K\n0.628111 0.608698 0.220403 K\n0.128111 0.391302 0.279597 K\n0.504256 0.159758 0.552934 K\n0.495744 0.840242 0.447066 K\n0.504256 0.659758 0.947066 K\n0.371889 0.891302 0.720403 K\n0.995744 0.659758 0.447066 K\n0.371889 0.391302 0.779597 K\n0.995744 0.159758 0.052934 K\n0.871889 0.108698 0.779597 K\n0.298825 0.638360 0.326842 S\n0.798825 0.361640 0.173158 S\n0.350532 0.051674 0.340544 S\n0.850532 0.448326 0.340544 S\n0.681583 0.625230 0.529871 S\n0.318417 0.374770 0.470129 S\n0.318417 0.874770 0.029871 S\n0.025224 0.333470 0.835224 S\n0.798825 0.861640 0.326842 S\n0.181583 0.874770 0.529871 S\n0.649468 0.448326 0.840544 S\n0.201175 0.138360 0.673158 S\n0.974776 0.166530 0.335224 S\n0.181583 0.374770 0.970129 S\n0.149468 0.551674 0.659456 S\n0.850532 0.948326 0.159456 S\n0.474776 0.833470 0.164776 S\n0.149468 0.051674 0.840544 S\n0.649468 0.948326 0.659456 S\n0.701175 0.861640 0.826842 S\n0.201175 0.638360 0.826842 S\n0.818417 0.625230 0.029871 S\n0.298825 0.138360 0.173158 S\n0.525224 0.666530 0.664776 S\n0.681583 0.125230 0.970129 S\n0.025224 0.833470 0.664776 S\n0.474776 0.333470 0.335224 S\n0.350532 0.551674 0.159456 S\n0.974776 0.666530 0.164776 S\n0.525224 0.166530 0.835224 S\n0.701175 0.361640 0.673158 S\n0.818417 0.125230 0.470129 S\n0.616027 0.894275 0.750080 N\n0.645527 0.639229 0.633469 N\n0.854473 0.139229 0.366531 N\n0.616027 0.394275 0.749920 N\n0.116027 0.105725 0.749920 N\n0.383973 0.605725 0.250080 N\n0.883973 0.894275 0.250080 N\n0.883973 0.394275 0.249920 N\n0.383973 0.105725 0.249920 N\n0.645527 0.139229 0.866531 N\n0.145527 0.860771 0.633469 N\n0.145527 0.360771 0.866531 N\n0.354473 0.860771 0.133469 N\n0.854473 0.639229 0.133469 N\n0.116027 0.605725 0.750080 N\n0.354473 0.360771 0.366531 N\n0.727623 0.022997 0.667939 O\n0.549490 0.966704 0.609104 O\n0.299078 0.886407 0.529812 O\n0.022755 0.327091 0.737469 O\n0.867351 0.185952 0.537114 O\n0.791611 0.424222 0.655474 O\n0.272377 0.977003 0.332061 O\n0.299078 0.386407 0.970188 O\n0.632649 0.685952 0.462886 O\n0.291611 0.575778 0.844526 O\n0.799078 0.613593 0.529812 O\n0.200922 0.886407 0.029812 O\n0.450510 0.533296 0.109104 O\n0.522755 0.672909 0.762531 O\n0.791611 0.924222 0.844526 O\n0.527926 0.260198 0.386626 O\n0.799078 0.113593 0.970188 O\n0.141571 0.678195 0.901279 O\n0.358429 0.178195 0.098721 O\n0.132649 0.814048 0.462886 O\n0.641571 0.321805 0.598721 O\n0.022755 0.827091 0.762531 O\n0.227623 0.977003 0.832061 O\n0.549490 0.466704 0.890896 O\n0.049490 0.033296 0.890896 O\n0.772377 0.022997 0.167939 O\n0.272377 0.477003 0.167939 O\n0.708389 0.924222 0.344526 O\n0.358429 0.678195 0.401279 O\n0.477245 0.827091 0.262531 O\n0.708389 0.424222 0.155474 O\n0.950510 0.966704 0.109104 O\n0.141571 0.178195 0.598721 O\n0.367351 0.814048 0.962886 O\n0.972074 0.760198 0.613374 O\n0.977245 0.672909 0.262531 O\n0.641571 0.821805 0.901279 O\n0.977245 0.172909 0.237469 O\n0.772377 0.522997 0.332061 O\n0.027926 0.239802 0.386626 O\n0.858429 0.321805 0.098721 O\n0.027926 0.739802 0.113374 O\n0.522755 0.172909 0.737469 O\n0.858429 0.821805 0.401279 O\n0.477245 0.327091 0.237469 O\n0.867351 0.685952 0.962886 O\n0.450510 0.033296 0.390896 O\n0.367351 0.314048 0.537114 O\n0.972074 0.260198 0.886626 O\n0.200922 0.386407 0.470188 O\n0.632649 0.185952 0.037114 O\n0.472074 0.239802 0.886626 O\n0.727623 0.522997 0.832061 O\n0.472074 0.739802 0.613374 O\n0.700922 0.113593 0.470188 O\n0.700922 0.613593 0.029812 O\n0.208389 0.575778 0.344526 O\n0.227623 0.477003 0.667939 O\n0.049490 0.533296 0.609104 O\n0.950510 0.466704 0.390896 O\n0.132649 0.314048 0.037114 O\n0.208389 0.075778 0.155474 O\n0.527926 0.760198 0.113374 O\n0.291611 0.075778 0.655474 O\n0.738954 0.272031 0.222487 F\n0.761046 0.272031 0.722487 F\n0.366345 0.476643 0.493729 F\n0.454361 0.073466 0.857994 F\n0.866345 0.523357 0.006271 F\n0.045639 0.573466 0.142006 F\n0.954361 0.426534 0.857994 F\n0.954361 0.926534 0.642006 F\n0.366345 0.976643 0.006271 F\n0.633655 0.523357 0.506271 F\n0.238954 0.227969 0.222487 F\n0.289156 0.130368 0.401372 F\n0.261046 0.227969 0.722487 F\n0.761046 0.772031 0.777513 F\n0.545639 0.926534 0.142006 F\n0.454361 0.573466 0.642006 F\n0.738954 0.772031 0.277513 F\n0.789156 0.369632 0.401372 F\n0.710844 0.869632 0.598628 F\n0.210844 0.630368 0.598628 F\n0.866345 0.023357 0.493729 F\n0.238954 0.727969 0.277513 F\n0.710844 0.369632 0.901372 F\n0.045639 0.073466 0.357994 F\n0.289156 0.630368 0.098628 F\n0.261046 0.727969 0.777513 F\n0.133655 0.476643 0.993729 F\n0.210844 0.130368 0.901372 F\n0.789156 0.869632 0.098628 F\n0.545639 0.426534 0.357994 F\n0.133655 0.976643 0.506271 F\n0.633655 0.023357 0.993729 F\n",
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{
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"id": "mp-558713",
"created_at": "2022-09-04T14:41:22.892820Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.675361 -4.633862 0.000000\n2.675361 4.633862 0.000000\n0.000000 0.000000 11.094602\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n0.000000 0.500000 0.166667 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.666667 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.785692 0.185513 0.084453 O\n0.600179 0.785692 0.417786 O\n0.185513 0.785692 0.582214 O\n0.399821 0.214308 0.417786 O\n0.785692 0.600179 0.248880 O\n0.814487 0.600179 0.751120 O\n0.185513 0.399821 0.751120 O\n0.399821 0.185513 0.915547 O\n0.214308 0.399821 0.248880 O\n0.214308 0.814487 0.084453 O\n0.814487 0.214308 0.582214 O\n0.600179 0.814487 0.915547 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.2818816769420787,
"density_atomic": 0.0763399873969707,
"volume": 275.08519081617396,
"volume_molar": 7.888579714697422,
"formula_full": "Li3 Al3 Si3 O12",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -159.62542839,
"energy_per_atom": -7.601210875714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.38142839,
"band_gap": 4.5135000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.226000Z",
"spacegroup": 180
}
]
}