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{
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{
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{
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{
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{
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"structure_string": "K2 Cu1 Pb1 N6 O12\n1.0\n0.000000 5.429497 5.429497\n5.429497 0.000000 5.429497\n5.429497 5.429497 0.000000\nK Cu Pb N O\n2 1 1 6 12\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.199113 0.800887 0.199113 N\n0.800887 0.800887 0.199113 N\n0.199113 0.800887 0.800887 N\n0.800887 0.199113 0.199113 N\n0.199113 0.199113 0.800887 N\n0.800887 0.199113 0.800887 N\n0.641714 0.840298 0.159702 O\n0.840298 0.159702 0.641714 O\n0.159702 0.840298 0.358286 O\n0.358286 0.641714 0.159702 O\n0.641714 0.358286 0.840298 O\n0.840298 0.358286 0.159702 O\n0.159702 0.358286 0.641714 O\n0.358286 0.159702 0.840298 O\n0.159702 0.641714 0.840298 O\n0.358286 0.840298 0.641714 O\n0.840298 0.641714 0.358286 O\n0.641714 0.159702 0.358286 O\n",
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{
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"created_at": "2022-09-04T14:42:39.149443Z",
"structure_string": "Yb4 Ti8 O20 F4\n1.0\n5.236903 0.000000 0.000000\n0.000000 5.527919 0.000000\n0.000000 0.000000 14.593902\nYb Ti O F\n4 8 20 4\ndirect\n0.000000 0.512107 0.000000 Yb\n0.500000 0.487893 0.500000 Yb\n0.500000 0.984313 0.000000 Yb\n0.000000 0.015687 0.500000 Yb\n0.426399 0.413605 0.835236 Ti\n0.926399 0.586395 0.664764 Ti\n0.073601 0.586395 0.335236 Ti\n0.573601 0.413605 0.164764 Ti\n0.057362 0.099696 0.173666 Ti\n0.557362 0.900304 0.326334 Ti\n0.442638 0.900304 0.673666 Ti\n0.942638 0.099696 0.826334 Ti\n0.707222 0.310759 0.904540 O\n0.207222 0.689241 0.595460 O\n0.792778 0.689241 0.404540 O\n0.292778 0.310759 0.095460 O\n0.792419 0.183024 0.094206 O\n0.292419 0.816976 0.405794 O\n0.707581 0.816976 0.594206 O\n0.207581 0.183024 0.905794 O\n0.583140 0.619251 0.740588 O\n0.083140 0.380749 0.759412 O\n0.916860 0.380749 0.240588 O\n0.416860 0.619251 0.259412 O\n0.903323 0.886993 0.256539 O\n0.403323 0.113007 0.243461 O\n0.596677 0.113007 0.756539 O\n0.096677 0.886993 0.743461 O\n0.339906 0.653892 0.911455 O\n0.839906 0.346108 0.588545 O\n0.160094 0.346108 0.411455 O\n0.660094 0.653892 0.088545 O\n0.163888 0.841563 0.085966 F\n0.663888 0.158437 0.414034 F\n0.336112 0.158437 0.585966 F\n0.836112 0.841563 0.914034 F\n",
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{
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{
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},
{
"id": "mp-758347",
"created_at": "2022-09-04T14:42:39.064195Z",
"structure_string": "Mn11 In25 O48\n1.0\n9.755092 5.633191 0.000000\n-9.755092 5.633191 0.000000\n0.000000 3.757014 10.622229\nMn In O\n11 25 48\ndirect\n0.166559 0.500172 0.500301 Mn\n0.541562 0.874867 0.375258 Mn\n0.041717 0.375213 0.874799 Mn\n0.833084 0.833084 0.500266 Mn\n0.333744 0.333744 0.999606 Mn\n0.500172 0.166559 0.500301 Mn\n0.000143 0.666681 0.999628 Mn\n0.708166 0.708166 0.874739 Mn\n0.375213 0.041717 0.874799 Mn\n0.874867 0.541562 0.375258 Mn\n0.666681 0.000143 0.999628 Mn\n0.102900 0.935655 0.185816 In\n0.104181 0.439925 0.185858 In\n0.208361 0.208361 0.375038 In\n0.438613 0.607189 0.185783 In\n0.103435 0.934878 0.689507 In\n0.270744 0.770912 0.187511 In\n0.607189 0.438613 0.185783 In\n0.522708 0.522708 0.438813 In\n0.020841 0.020841 0.937389 In\n0.272026 0.272026 0.689508 In\n0.770626 0.770626 0.187548 In\n0.187119 0.851355 0.438819 In\n0.439925 0.104181 0.185858 In\n0.604463 0.437419 0.687678 In\n0.437419 0.604463 0.687678 In\n0.271044 0.770695 0.687723 In\n0.935655 0.102900 0.185816 In\n0.770912 0.270744 0.187511 In\n0.603691 0.937066 0.687734 In\n0.354276 0.687698 0.937124 In\n0.851355 0.187119 0.438819 In\n0.934878 0.103435 0.689507 In\n0.770695 0.271044 0.687723 In\n0.687698 0.354276 0.937124 In\n0.937066 0.603691 0.687734 In\n0.132368 0.132368 0.067608 O\n0.230553 0.052441 0.308200 O\n0.052441 0.230553 0.308200 O\n0.156595 0.645486 0.066498 O\n0.310763 0.489250 0.067836 O\n0.489250 0.310763 0.067836 O\n0.465743 0.800099 0.066436 O\n0.233702 0.566375 0.299023 O\n0.408746 0.408746 0.308180 O\n0.141554 0.141554 0.575394 O\n0.640848 0.640848 0.076220 O\n0.075987 0.743062 0.308137 O\n0.307904 0.975141 0.076250 O\n0.218665 0.064160 0.807554 O\n0.064160 0.218665 0.807554 O\n0.718151 0.563565 0.308122 O\n0.563565 0.718151 0.308122 O\n0.385218 0.897649 0.308133 O\n0.822349 0.976897 0.066299 O\n0.976897 0.822349 0.066299 O\n0.477024 0.322910 0.566676 O\n0.645486 0.156595 0.066498 O\n0.322910 0.477024 0.566676 O\n0.144127 0.655431 0.567715 O\n0.298542 0.966020 0.566629 O\n0.901015 0.901015 0.298895 O\n0.401060 0.401060 0.799477 O\n0.566375 0.233702 0.299023 O\n0.632861 0.632861 0.567673 O\n0.800099 0.465743 0.066436 O\n0.066874 0.732681 0.799405 O\n0.975141 0.307904 0.076250 O\n0.242531 0.575662 0.808149 O\n0.743062 0.075987 0.308137 O\n0.474779 0.808135 0.575711 O\n0.730761 0.552164 0.808145 O\n0.897649 0.385218 0.308133 O\n0.397123 0.885465 0.807982 O\n0.552164 0.730761 0.808145 O\n0.990359 0.811872 0.566647 O\n0.655431 0.144127 0.567715 O\n0.811872 0.990359 0.566647 O\n0.732681 0.066874 0.799405 O\n0.966020 0.298542 0.566629 O\n0.909576 0.909576 0.807468 O\n0.808135 0.474779 0.575711 O\n0.575662 0.242531 0.808149 O\n0.885465 0.397123 0.807982 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"In",
"O"
],
"chemical_system": "In-Mn-O",
"density": 6.034815301290734,
"density_atomic": 0.07195281411844522,
"volume": 1167.4317541176817,
"volume_molar": 8.369569465464748,
"formula_full": "Mn11 In25 O48",
"formula_reduced": "Mn11In25O48",
"formula_anonymous": "A11B25C48",
"energy": -574.24310811,
"energy_per_atom": -6.8362274775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.91910811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0975571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.179000Z",
"spacegroup": 8
}
]
}