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{
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{
"id": "mp-19227",
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{
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{
"id": "mp-1100349",
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"structure_string": "Ca8 Sn6 S20\n1.0\n6.793384 0.000000 0.000000\n0.000000 7.164847 0.000000\n0.000000 3.236182 16.657525\nCa Sn S\n8 6 20\ndirect\n0.534802 0.772780 0.138618 Ca\n0.034802 0.227220 0.861382 Ca\n0.474951 0.728900 0.857220 Ca\n0.974951 0.271100 0.142780 Ca\n0.985599 0.969487 0.407795 Ca\n0.485599 0.030513 0.592205 Ca\n0.009534 0.528406 0.594542 Ca\n0.509534 0.471594 0.405458 Ca\n0.004015 0.750071 0.999871 Sn\n0.504015 0.249929 0.000129 Sn\n0.503143 0.109222 0.288341 Sn\n0.003143 0.890778 0.711659 Sn\n0.499846 0.389329 0.710784 Sn\n0.999846 0.610671 0.289216 Sn\n0.368290 0.128717 0.144105 S\n0.868290 0.871283 0.855895 S\n0.636274 0.367394 0.855859 S\n0.136274 0.632606 0.144141 S\n0.608717 0.086792 0.431203 S\n0.108717 0.913208 0.568797 S\n0.389431 0.419804 0.567830 S\n0.889431 0.580196 0.432170 S\n0.814725 0.941333 0.247391 S\n0.314725 0.058667 0.752609 S\n0.186618 0.556327 0.754821 S\n0.686618 0.443673 0.245179 S\n0.188548 0.291527 0.323090 S\n0.688548 0.708473 0.676910 S\n0.802438 0.202523 0.668130 S\n0.302438 0.797477 0.331870 S\n0.313984 0.959524 0.962840 S\n0.813984 0.040476 0.037160 S\n0.679085 0.553771 0.028939 S\n0.179085 0.446229 0.971061 S\n",
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"formula_full": "Ca8 Sn6 S20",
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"energy": -170.33781814,
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{
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"created_at": "2022-09-04T14:47:36.421356Z",
"structure_string": "P8 N8 O20\n1.0\n6.133371 0.000000 0.000000\n0.000000 7.973668 0.000000\n0.000000 0.000000 15.405842\nP N O\n8 8 20\ndirect\n0.092486 0.636300 0.871247 P\n0.092486 0.363700 0.128753 P\n0.907514 0.863700 0.371247 P\n0.907514 0.136300 0.628753 P\n0.055951 0.279078 0.930430 P\n0.055951 0.720922 0.069570 P\n0.944049 0.220922 0.430430 P\n0.944049 0.779078 0.569570 P\n0.077907 0.709363 0.969753 N\n0.077907 0.290637 0.030247 N\n0.922093 0.790637 0.469753 N\n0.922093 0.209363 0.530247 N\n0.990889 0.448428 0.886608 N\n0.990889 0.551572 0.113392 N\n0.009111 0.051572 0.386608 N\n0.009111 0.948428 0.613392 N\n0.957475 0.738333 0.808106 O\n0.957475 0.261667 0.191894 O\n0.042525 0.761667 0.308106 O\n0.042525 0.238333 0.691894 O\n0.324441 0.636720 0.836151 O\n0.324441 0.363280 0.163849 O\n0.675559 0.863280 0.336151 O\n0.675559 0.136720 0.663849 O\n0.090156 0.121845 0.883181 O\n0.090156 0.878155 0.116819 O\n0.909844 0.378155 0.383181 O\n0.909844 0.621845 0.616819 O\n0.610083 0.177820 0.927033 O\n0.610083 0.822180 0.072967 O\n0.389917 0.322180 0.427033 O\n0.389917 0.677820 0.572967 O\n0.420518 0.578371 0.632492 O\n0.420518 0.421629 0.367508 O\n0.579482 0.921629 0.132492 O\n0.579482 0.078371 0.867508 O\n",
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"formula_full": "P8 N8 O20",
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"energy": -230.44464284,
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"updated_at": "2021-11-28T01:38:10.680000Z",
"spacegroup": 18
},
{
"id": "mp-1072104",
"created_at": "2022-09-04T14:47:41.070630Z",
"structure_string": "Ge2 O4\n1.0\n2.904674 0.000000 0.000000\n0.000000 4.428822 0.000000\n0.000000 0.000000 4.526626\nGe O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.795271 0.181516 O\n0.500000 0.204729 0.818484 O\n0.000000 0.704729 0.681516 O\n0.000000 0.295271 0.318484 O\n",
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"density": 5.967763541697996,
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"updated_at": "2021-11-28T01:38:16.021000Z",
"spacegroup": 58
},
{
"id": "mp-20361",
"created_at": "2022-09-04T14:47:36.438817Z",
"structure_string": "Fe4 P4 O16\n1.0\n4.860633 0.000000 0.000000\n0.000000 5.885501 0.000000\n0.000000 0.000000 9.914198\nFe P O\n4 4 16\ndirect\n0.049117 0.750000 0.274056 Fe\n0.450883 0.750000 0.774056 Fe\n0.950883 0.250000 0.725944 Fe\n0.549117 0.250000 0.225944 Fe\n0.598631 0.750000 0.093816 P\n0.901369 0.750000 0.593816 P\n0.401369 0.250000 0.906184 P\n0.098631 0.250000 0.406184 P\n0.288833 0.750000 0.120320 O\n0.211167 0.750000 0.620320 O\n0.711167 0.250000 0.879680 O\n0.788833 0.250000 0.379680 O\n0.846913 0.750000 0.442782 O\n0.653087 0.750000 0.942782 O\n0.153087 0.250000 0.557218 O\n0.346913 0.250000 0.057218 O\n0.747213 0.546205 0.167108 O\n0.752787 0.953795 0.667108 O\n0.252787 0.046205 0.832892 O\n0.247213 0.453795 0.332892 O\n0.252787 0.453795 0.832892 O\n0.247213 0.046205 0.332892 O\n0.747213 0.953795 0.167108 O\n0.752787 0.546205 0.667108 O\n",
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{
"id": "mp-556413",
"created_at": "2022-09-04T14:47:29.460530Z",
"structure_string": "Na8 Cd4 Si6 O20\n1.0\n2.962087 5.020817 0.000000\n-2.962087 5.020817 0.000000\n0.000000 3.060209 17.642685\nNa Cd Si O\n8 4 6 20\ndirect\n0.221083 0.431927 0.243571 Na\n0.431927 0.221083 0.743571 Na\n0.778917 0.568073 0.756429 Na\n0.683426 0.824643 0.939904 Na\n0.568073 0.778917 0.256429 Na\n0.175357 0.316574 0.560096 Na\n0.316574 0.175357 0.060096 Na\n0.824643 0.683426 0.439904 Na\n0.000078 0.803966 0.085169 Cd\n0.803966 0.000078 0.585169 Cd\n0.196034 0.999922 0.414831 Cd\n0.999922 0.196034 0.914831 Cd\n0.881090 0.118910 0.250000 Si\n0.329900 0.540493 0.898318 Si\n0.459507 0.670100 0.601682 Si\n0.670100 0.459507 0.101682 Si\n0.118910 0.881090 0.750000 Si\n0.540493 0.329900 0.398318 Si\n0.205040 0.615476 0.812874 O\n0.083810 0.135202 0.786800 O\n0.613249 0.541107 0.884502 O\n0.541107 0.613249 0.384502 O\n0.770212 0.108288 0.452157 O\n0.749423 0.646036 0.572544 O\n0.135202 0.083810 0.286800 O\n0.384524 0.794960 0.687126 O\n0.615476 0.205040 0.312874 O\n0.108288 0.770212 0.952157 O\n0.353964 0.250577 0.927456 O\n0.794960 0.384524 0.187126 O\n0.916190 0.864798 0.213200 O\n0.250577 0.353964 0.427456 O\n0.891712 0.229788 0.047843 O\n0.646036 0.749423 0.072544 O\n0.229788 0.891712 0.547843 O\n0.864798 0.916190 0.713200 O\n0.386751 0.458893 0.115498 O\n0.458893 0.386751 0.615498 O\n",
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{
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"structure_string": "Rb1 Bi1 F6\n1.0\n3.574222 -4.015979 0.000000\n3.574222 4.015979 0.000000\n-0.938113 0.000000 5.293685\nRb Bi F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.693304 0.774452 0.080786 F\n0.774452 0.080786 0.693304 F\n0.919214 0.306696 0.225548 F\n0.225548 0.919214 0.306696 F\n0.306696 0.225548 0.919214 F\n0.080786 0.693304 0.774452 F\n",
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"updated_at": "2021-11-28T01:38:18.933000Z",
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{
"id": "mp-23984",
"created_at": "2022-09-04T14:47:29.470762Z",
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{
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{
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"elements": [
"Mg",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Mg-O",
"density": 3.3713922618891723,
"density_atomic": 0.10424566383930575,
"volume": 153.48360220204393,
"volume_molar": 5.776874105078465,
"formula_full": "Mg6 Al1 B1 O8",
"formula_reduced": "Mg6AlBO8",
"formula_anonymous": "ABC6D8",
"energy": -99.88317322,
"energy_per_atom": -6.24269832625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.38717322,
"band_gap": 2.0543000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.013000Z",
"spacegroup": 123
}
]
}