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{
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{
"id": "mp-640715",
"created_at": "2022-09-04T14:39:20.196816Z",
"structure_string": "Rb24 Yb16 P24 O96\n1.0\n-8.729491 8.729491 8.729491\n8.729491 -8.729491 8.729491\n8.729491 8.729491 -8.729491\nYb Rb P O\n16 24 24 96\ndirect\n0.465166 0.250000 0.715166 Yb\n0.250000 0.211150 0.961150 Yb\n0.500000 0.000000 0.009282 Yb\n0.034834 0.750000 0.784834 Yb\n0.250000 0.715166 0.465166 Yb\n0.750000 0.288850 0.538850 Yb\n0.288850 0.538850 0.750000 Yb\n0.490718 0.490718 0.490718 Yb\n0.715166 0.465166 0.250000 Yb\n0.000000 0.009282 0.500000 Yb\n0.961150 0.250000 0.211150 Yb\n0.211150 0.961150 0.250000 Yb\n0.009282 0.500000 0.000000 Yb\n0.750000 0.784834 0.034834 Yb\n0.538850 0.750000 0.288850 Yb\n0.784834 0.034834 0.750000 Yb\n0.750000 0.993723 0.243723 Rb\n0.250000 0.506277 0.256277 Rb\n0.737756 0.750000 0.487756 Rb\n0.749103 0.500000 0.000000 Rb\n0.500392 0.500000 0.000000 Rb\n0.506277 0.256277 0.250000 Rb\n0.487756 0.737756 0.750000 Rb\n0.256277 0.250000 0.506277 Rb\n0.500000 0.000000 0.500392 Rb\n0.500000 0.000000 0.749103 Rb\n0.500000 0.000000 0.260002 Rb\n0.999608 0.999608 0.999608 Rb\n0.750000 0.487756 0.737756 Rb\n0.012244 0.762244 0.250000 Rb\n0.000000 0.749103 0.500000 Rb\n0.250000 0.012244 0.762244 Rb\n0.000000 0.260002 0.500000 Rb\n0.993723 0.243723 0.750000 Rb\n0.239998 0.239998 0.239998 Rb\n0.750897 0.750897 0.750897 Rb\n0.260002 0.500000 0.000000 Rb\n0.000000 0.500392 0.500000 Rb\n0.762244 0.250000 0.012244 Rb\n0.243723 0.750000 0.993723 Rb\n0.035214 0.492505 0.761110 P\n0.492505 0.761110 0.035214 P\n0.231395 0.274104 0.738890 P\n0.262473 0.776318 0.733748 P\n0.042709 0.268605 0.007495 P\n0.542570 0.528725 0.766252 P\n0.971275 0.513845 0.237527 P\n0.738890 0.231395 0.274104 P\n0.776318 0.733748 0.262473 P\n0.528725 0.766252 0.542570 P\n0.733748 0.262473 0.776318 P\n0.464786 0.225896 0.457291 P\n0.274104 0.738890 0.231395 P\n0.766252 0.542570 0.528725 P\n0.007495 0.042709 0.268605 P\n0.723682 0.986155 0.957430 P\n0.237527 0.971275 0.513845 P\n0.513845 0.237527 0.971275 P\n0.225896 0.457291 0.464786 P\n0.986155 0.957430 0.723682 P\n0.957430 0.723682 0.986155 P\n0.761110 0.035214 0.492505 P\n0.457291 0.464786 0.225896 P\n0.268605 0.007495 0.042709 P\n0.609821 0.958616 0.943280 O\n0.046236 0.603918 0.784196 O\n0.639628 0.116746 0.189689 O\n0.857217 0.491516 0.220641 O\n0.389554 0.764335 0.250911 O\n0.064636 0.810986 0.093361 O\n0.657392 0.927478 0.399894 O\n0.541384 0.151205 0.984664 O\n0.753650 0.282375 0.689014 O\n0.472416 0.572522 0.229913 O\n0.270087 0.842608 0.242502 O\n0.453764 0.237960 0.557682 O\n0.138643 0.249089 0.013423 O\n0.958616 0.943280 0.609821 O\n0.435364 0.528726 0.746350 O\n0.548885 0.441083 0.795307 O\n0.249089 0.013423 0.138643 O\n0.220641 0.857217 0.491516 O\n0.027584 0.257498 0.100106 O\n0.022882 0.072943 0.383254 O\n0.636577 0.279359 0.770876 O\n0.943280 0.609821 0.958616 O\n0.896082 0.942318 0.180278 O\n0.110446 0.361357 0.374781 O\n0.607802 0.354224 0.058917 O\n0.528726 0.746350 0.435364 O\n0.795307 0.548885 0.441083 O\n0.310311 0.427057 0.449939 O\n0.100106 0.027584 0.257498 O\n0.427057 0.449939 0.310311 O\n0.746350 0.435364 0.528726 O\n0.971274 0.406639 0.217624 O\n0.863423 0.634299 0.642783 O\n0.746422 0.892198 0.951115 O\n0.486577 0.735665 0.125219 O\n0.784196 0.046236 0.603918 O\n0.753578 0.704693 0.145776 O\n0.250911 0.389554 0.764335 O\n0.704693 0.145776 0.753578 O\n0.217624 0.971274 0.406639 O\n0.927478 0.399894 0.657392 O\n0.572522 0.229913 0.472416 O\n0.689014 0.753650 0.282376 O\n0.058917 0.607802 0.354224 O\n0.810986 0.093361 0.064636 O\n0.842608 0.242502 0.270087 O\n0.229913 0.472416 0.572522 O\n0.282375 0.689014 0.753650 O\n0.642783 0.863423 0.634299 O\n0.354224 0.058917 0.607802 O\n0.515336 0.666541 0.556720 O\n0.449939 0.310311 0.427057 O\n0.050061 0.477118 0.860372 O\n0.319722 0.262040 0.715804 O\n0.833459 0.348795 0.890179 O\n0.603918 0.784196 0.046236 O\n0.262040 0.715804 0.319722 O\n0.008484 0.865701 0.729124 O\n0.729124 0.008484 0.865701 O\n0.406639 0.217624 0.971274 O\n0.441083 0.795307 0.548885 O\n0.491516 0.220641 0.857217 O\n0.735665 0.125219 0.486577 O\n0.860372 0.050061 0.477118 O\n0.951115 0.746422 0.892198 O\n0.242502 0.270087 0.842608 O\n0.361357 0.374781 0.110446 O\n0.764335 0.250911 0.389554 O\n0.557682 0.453764 0.237960 O\n0.093361 0.064636 0.810986 O\n0.892198 0.951115 0.746422 O\n0.257498 0.100106 0.027584 O\n0.890179 0.833459 0.348795 O\n0.116746 0.189689 0.639628 O\n0.556720 0.515336 0.666541 O\n0.634299 0.642783 0.863423 O\n0.145776 0.753578 0.704693 O\n0.715804 0.319722 0.262040 O\n0.013423 0.138643 0.249089 O\n0.348795 0.890179 0.833459 O\n0.151205 0.984664 0.541384 O\n0.399894 0.657392 0.927478 O\n0.942318 0.180278 0.896082 O\n0.477118 0.860372 0.050061 O\n0.865701 0.729124 0.008484 O\n0.189689 0.639628 0.116746 O\n0.072943 0.383254 0.022882 O\n0.383254 0.022882 0.072943 O\n0.374781 0.110446 0.361357 O\n0.125219 0.486577 0.735665 O\n0.279359 0.770876 0.636577 O\n0.770876 0.636577 0.279359 O\n0.666541 0.556720 0.515336 O\n0.237960 0.557682 0.453764 O\n0.984664 0.541384 0.151205 O\n0.180278 0.896082 0.942318 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Yb",
"Rb",
"P",
"O"
],
"chemical_system": "O-P-Rb-Yb",
"density": 4.430273342314082,
"density_atomic": 0.060130280066876395,
"volume": 2660.8889867475978,
"volume_molar": 10.015155015579879,
"formula_full": "Rb24 Yb16 P24 O96",
"formula_reduced": "Rb3Yb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -1105.02302883,
"energy_per_atom": -6.9063939301875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1039.07102883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.2067249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.511000Z",
"spacegroup": 199
},
{
"id": "mp-743588",
"created_at": "2022-09-04T14:39:29.838035Z",
"structure_string": "Mn3 H24 O12 F8\n1.0\n6.275099 0.000000 0.000000\n-2.616356 8.608928 0.000000\n-2.174269 -4.122330 8.172492\nMn H O F\n3 24 12 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.850214 0.303792 0.621809 Mn\n0.149786 0.696208 0.378191 Mn\n0.803393 0.637281 0.825130 H\n0.196607 0.362719 0.174870 H\n0.896904 0.678548 0.012907 H\n0.103096 0.321452 0.987093 H\n0.550756 0.913624 0.774388 H\n0.449244 0.086376 0.225612 H\n0.613639 0.089909 0.930040 H\n0.386361 0.910091 0.069960 H\n0.215351 0.442358 0.523964 H\n0.784649 0.557642 0.476036 H\n0.322081 0.360276 0.633502 H\n0.677919 0.639724 0.366498 H\n0.882526 0.122606 0.290503 H\n0.117474 0.877394 0.709497 H\n0.025629 0.003000 0.299953 H\n0.974371 0.997000 0.700047 H\n0.355988 0.110851 0.573062 H\n0.644012 0.889149 0.426938 H\n0.510988 0.238382 0.765204 H\n0.489012 0.761618 0.234796 H\n0.464040 0.299236 0.019271 H\n0.535960 0.700764 0.980729 H\n0.735757 0.389243 0.042713 H\n0.264243 0.610757 0.957287 H\n0.817094 0.715468 0.936061 O\n0.182906 0.284532 0.063939 O\n0.656975 0.989068 0.890380 O\n0.343025 0.010932 0.109620 O\n0.210685 0.416783 0.617510 O\n0.789315 0.583217 0.382490 O\n0.966073 0.057719 0.234713 O\n0.033927 0.942281 0.765287 O\n0.481914 0.228336 0.652481 O\n0.518086 0.771664 0.347519 O\n0.585049 0.285151 0.970495 O\n0.414951 0.714849 0.029505 O\n0.817723 0.514752 0.647821 F\n0.182277 0.485248 0.352179 F\n0.001519 0.393690 0.850637 F\n0.998481 0.606310 0.149363 F\n0.857374 0.083886 0.590681 F\n0.142626 0.916114 0.409319 F\n0.704133 0.207956 0.392662 F\n0.295867 0.792044 0.607338 F\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O",
"density": 2.00465524575981,
"density_atomic": 0.1064568707754932,
"volume": 441.49334521694004,
"volume_molar": 5.656883126595076,
"formula_full": "Mn3 H24 O12 F8",
"formula_reduced": "Mn3H24(O3F2)4",
"formula_anonymous": "A3B8C12D24",
"energy": -260.53627981,
"energy_per_atom": -5.543325102340425,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -243.59227981,
"band_gap": 0.9821,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0019904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.512000Z",
"spacegroup": 2
},
{
"id": "mp-2844",
"created_at": "2022-09-04T14:39:06.100515Z",
"structure_string": "Th2 Si4\n1.0\n-2.061647 2.061647 7.249629\n2.061647 -2.061647 7.249629\n2.061647 2.061647 -7.249629\nTh Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.583076 0.583076 0.000000 Si\n0.333076 0.833076 0.500000 Si\n0.166924 0.666924 0.500000 Si\n0.416924 0.416924 0.000000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"Si"
],
"chemical_system": "Si-Th",
"density": 7.7657308761275665,
"density_atomic": 0.04867958466310507,
"volume": 123.2549546493457,
"volume_molar": 12.370978104429604,
"formula_full": "Th2 Si4",
"formula_reduced": "ThSi2",
"formula_anonymous": "AB2",
"energy": -39.94701932,
"energy_per_atom": -6.6578365533333335,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.23101932,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0044208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.513000Z",
"spacegroup": 141
},
{
"id": "mp-25205",
"created_at": "2022-09-04T14:39:40.944573Z",
"structure_string": "Cu5 Si4 O14\n1.0\n-5.718090 0.000000 0.000000\n2.578094 7.196865 0.000000\n-0.243279 -3.302969 -6.981021\nCu Si O\n5 4 14\ndirect\n0.914356 0.606279 0.184705 Cu\n0.315129 0.426107 0.280076 Cu\n0.684871 0.573893 0.719924 Cu\n0.085644 0.393721 0.815295 Cu\n0.000000 0.000000 0.000000 Cu\n0.488026 0.237483 0.854635 Si\n0.802997 0.213076 0.413394 Si\n0.197003 0.786924 0.586606 Si\n0.511974 0.762517 0.145365 Si\n0.307972 0.224307 0.024934 O\n0.436529 0.000785 0.708214 O\n0.589967 0.628958 0.243862 O\n0.998570 0.785476 0.751286 O\n0.090729 0.811954 0.410171 O\n0.909271 0.188046 0.589829 O\n0.784066 0.365371 0.947344 O\n0.563471 0.999215 0.291786 O\n0.289100 0.590997 0.530857 O\n0.001430 0.214524 0.248714 O\n0.710900 0.409003 0.469143 O\n0.410033 0.371042 0.756138 O\n0.692028 0.775693 0.975066 O\n0.215934 0.634629 0.052656 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-O-Si",
"density": 3.7805570018971957,
"density_atomic": 0.08005980882645282,
"volume": 287.2852225997384,
"volume_molar": 7.522052385928513,
"formula_full": "Cu5 Si4 O14",
"formula_reduced": "Cu5(Si2O7)2",
"formula_anonymous": "A4B5C14",
"energy": -157.84712377,
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"energy_uncorrected": -148.22912377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5364086,
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"updated_at": "2021-11-28T01:34:24.513000Z",
"spacegroup": 2
},
{
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