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{
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{
"id": "mp-1649779",
"created_at": "2022-09-04T14:40:24.684871Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.825818 0.139031 0.681188\n1.248841 11.615460 -3.213758\n-2.934611 -0.187908 12.353512\nLi Mn Co O\n14 4 6 24\ndirect\n0.583834 0.832966 0.083249 Li\n0.085142 0.834488 0.582934 Li\n0.873345 0.250611 0.128807 Li\n0.374461 0.252593 0.626876 Li\n0.289867 0.415825 0.038362 Li\n0.791480 0.414574 0.537589 Li\n0.195637 0.590899 0.462221 Li\n0.693928 0.591645 0.962523 Li\n0.474647 0.075038 0.206592 Li\n0.973221 0.075562 0.704585 Li\n0.630840 0.748803 0.383342 Li\n0.130442 0.749188 0.883696 Li\n0.035709 0.917636 0.282501 Li\n0.536450 0.917556 0.782825 Li\n0.010733 0.996010 0.005451 Mn\n0.518575 0.995972 0.501011 Mn\n0.157411 0.670418 0.162145 Mn\n0.656364 0.671215 0.661555 Mn\n0.832996 0.333293 0.833100 Co\n0.730922 0.500047 0.253224 Co\n0.934111 0.165179 0.415188 Co\n0.325466 0.332581 0.335933 Co\n0.233711 0.501453 0.752782 Co\n0.432649 0.165567 0.913858 Co\n0.466400 0.112269 0.054640 O\n0.970957 0.114047 0.547686 O\n0.700077 0.553843 0.113261 O\n0.199124 0.555366 0.612918 O\n0.731867 0.449034 0.389369 O\n0.244575 0.448269 0.888924 O\n0.920249 0.215188 0.283696 O\n0.422169 0.218033 0.776916 O\n0.331780 0.285749 0.472107 O\n0.849796 0.284369 0.970975 O\n0.313300 0.379353 0.197099 O\n0.815383 0.382588 0.695914 O\n0.163772 0.618711 0.302085 O\n0.663099 0.619557 0.802914 O\n0.524757 0.046829 0.363515 O\n0.003428 0.047564 0.863704 O\n0.617158 0.775709 0.223476 O\n0.116314 0.776609 0.723387 O\n0.058182 0.890350 0.442002 O\n0.550221 0.891024 0.943280 O\n0.021075 0.963123 0.136250 O\n0.519947 0.966297 0.634595 O\n0.146924 0.703127 0.030594 O\n0.647509 0.703873 0.530344 O\n",
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"elements": [
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"Mn",
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],
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"density": 4.110451668329691,
"density_atomic": 0.11267578492530632,
"volume": 426.0010261461199,
"volume_molar": 5.344662798659113,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -315.7468925,
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"updated_at": "2021-11-28T01:34:56.487000Z",
"spacegroup": 1
},
{
"id": "mp-1035292",
"created_at": "2022-09-04T14:40:24.624250Z",
"structure_string": "Mg14 Cu1 Bi1 O16\n1.0\n8.724837 0.000000 0.000000\n0.000000 8.724837 -0.000000\n0.000000 0.000000 4.365377\nMg Cu Bi O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.243302 0.500000 Mg\n-0.000000 0.756698 0.500000 Mg\n0.500000 0.232578 0.500000 Mg\n0.500000 0.767422 0.500000 Mg\n0.243302 0.000000 0.500000 Mg\n0.232578 0.500000 0.500000 Mg\n0.756698 0.000000 0.500000 Mg\n0.767422 0.500000 0.500000 Mg\n0.236844 0.236844 0.000000 Mg\n0.236844 0.763156 -0.000000 Mg\n0.763156 0.236844 0.000000 Mg\n0.763156 0.763156 -0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Bi\n0.264582 0.000000 0.000000 O\n0.234840 0.500000 0.000000 O\n0.735418 0.000000 0.000000 O\n0.765160 0.500000 -0.000000 O\n0.251341 0.251341 0.500000 O\n0.251341 0.748659 0.500000 O\n0.748659 0.251341 0.500000 O\n0.748659 0.748659 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.264582 -0.000000 O\n-0.000000 0.735418 0.000000 O\n0.500000 0.234840 -0.000000 O\n0.500000 0.765160 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Mg-O",
"density": 4.341361106380117,
"density_atomic": 0.09629718197981942,
"volume": 332.3046359415388,
"volume_molar": 6.253704040126569,
"formula_full": "Mg14 Cu1 Bi1 O16",
"formula_reduced": "Mg14CuBiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.12853741,
"energy_per_atom": -6.1290167940625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -185.13653741,
"band_gap": 3.836,
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"updated_at": "2021-11-28T01:34:56.202000Z",
"spacegroup": 123
},
{
"id": "mp-760142",
"created_at": "2022-09-04T14:40:24.627367Z",
"structure_string": "Li12 Fe5 O16\n1.0\n5.870277 0.000000 0.000000\n-2.822326 5.172695 0.000000\n-0.092710 -0.531461 9.775795\nLi Fe O\n12 5 16\ndirect\n0.669625 0.912788 0.223499 Li\n0.585342 0.789597 0.966961 Li\n0.986861 0.013198 0.029702 Li\n0.227472 0.915904 0.223521 Li\n0.900566 0.803337 0.453227 Li\n0.159591 0.779689 0.956890 Li\n0.321811 0.656734 0.721580 Li\n0.184611 0.381768 0.948297 Li\n0.717658 0.436168 0.234703 Li\n0.815438 0.656115 0.719755 Li\n0.879063 0.260405 0.446141 Li\n0.375938 0.261040 0.448512 Li\n0.326426 0.163288 0.715157 Fe\n0.385941 0.769850 0.459657 Fe\n0.659487 0.346183 0.972466 Fe\n0.196048 0.401251 0.214173 Fe\n0.833586 0.167447 0.714092 Fe\n0.664399 0.853564 0.598125 O\n0.526340 0.063178 0.357222 O\n0.193115 0.847862 0.587178 O\n0.319539 0.675037 0.102358 O\n0.522330 0.590066 0.352255 O\n0.068251 0.579613 0.345327 O\n0.819533 0.668341 0.065448 O\n0.157005 0.322761 0.604734 O\n0.971529 0.468271 0.835528 O\n0.827155 0.212445 0.087280 O\n0.042974 0.104201 0.312816 O\n0.653449 0.308809 0.617662 O\n0.004703 0.017399 0.822310 O\n0.496623 0.477346 0.846357 O\n0.330913 0.220509 0.095160 O\n0.499582 0.021415 0.853694 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.459923092249051,
"density_atomic": 0.11116968823452389,
"volume": 296.8435058519109,
"volume_molar": 5.417070836157852,
"formula_full": "Li12 Fe5 O16",
"formula_reduced": "Li12Fe5O16",
"formula_anonymous": "A5B12C16",
"energy": -204.46314103,
"energy_per_atom": -6.195852758484849,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:55.038000Z",
"spacegroup": 1
},
{
"id": "mp-1222639",
"created_at": "2022-09-04T14:40:24.628347Z",
"structure_string": "Mn3 Zn2 As1 O12\n1.0\n0.000000 2.996696 0.000000\n0.583859 0.000000 7.771292\n12.065015 1.498348 -2.441588\nMn Zn As O\n3 2 1 12\ndirect\n0.996624 0.990027 0.006752 Mn\n0.585134 0.785294 0.829732 Mn\n0.412665 0.292159 0.174670 Mn\n0.177917 0.596515 0.644165 Zn\n0.796767 0.447065 0.406467 Zn\n0.386353 0.796850 0.227295 As\n0.400686 0.583885 0.198628 O\n0.623467 0.564849 0.753067 O\n0.732108 0.574503 0.535783 O\n0.257694 0.168856 0.484613 O\n0.032590 0.758976 0.934819 O\n0.961479 0.230240 0.077042 O\n0.128822 0.840742 0.742355 O\n0.860069 0.302652 0.279863 O\n0.540864 0.021092 0.918271 O\n0.434694 0.937010 0.130613 O\n0.845461 0.858447 0.309079 O\n0.208908 0.146138 0.582185 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "As-Mn-O-Zn",
"density": 3.2748425782208446,
"density_atomic": 0.06310378102935903,
"volume": 285.24439750488966,
"volume_molar": 9.543232848754657,
"formula_full": "Mn3 Zn2 As1 O12",
"formula_reduced": "Mn3Zn2AsO12",
"formula_anonymous": "AB2C3D12",
"energy": -114.51349416,
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"updated_at": "2021-11-28T01:34:59.446000Z",
"spacegroup": 8
},
{
"id": "mp-1042581",
"created_at": "2022-09-04T14:40:24.633487Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n1.583152 7.775327 0.000000\n-1.583152 7.775327 0.000000\n0.000000 6.313369 7.652076\nMg Mo O\n2 4 8\ndirect\n0.689256 0.689256 0.295533 Mg\n0.310744 0.310744 0.704467 Mg\n0.364859 0.364859 0.948896 Mo\n0.856860 0.856860 0.317984 Mo\n0.143140 0.143140 0.682016 Mo\n0.635141 0.635141 0.051104 Mo\n0.137835 0.137835 0.907434 O\n0.536971 0.536971 0.737715 O\n0.463029 0.463029 0.262285 O\n0.862165 0.862165 0.092566 O\n0.826817 0.826817 0.829314 O\n0.220495 0.220495 0.404732 O\n0.173183 0.173183 0.170686 O\n0.779505 0.779505 0.595268 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 4.939348929697238,
"density_atomic": 0.07431517221044437,
"volume": 188.3868338534566,
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"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
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"energy": -114.23733699,
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"spacegroup": 12
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{
"id": "mp-639695",
"created_at": "2022-09-04T14:40:24.642865Z",
"structure_string": "Si16 O32\n1.0\n7.223698 0.000000 0.000000\n0.000000 9.109835 0.000000\n0.000000 0.000000 14.447751\nSi O\n16 32\ndirect\n0.215561 0.340765 0.141094 Si\n0.784439 0.659235 0.641094 Si\n0.215561 0.659235 0.858906 Si\n0.784439 0.340765 0.358906 Si\n0.784439 0.659235 0.858906 Si\n0.215561 0.340765 0.358906 Si\n0.784439 0.340765 0.141094 Si\n0.215561 0.659235 0.641094 Si\n0.500000 0.596647 0.143134 Si\n0.500000 0.403353 0.643134 Si\n0.500000 0.403353 0.856866 Si\n0.500000 0.596647 0.356866 Si\n0.500000 0.173225 0.020575 Si\n0.500000 0.826775 0.520575 Si\n0.500000 0.826775 0.979425 Si\n0.500000 0.173225 0.479425 Si\n0.314539 0.214026 0.079428 O\n0.685461 0.785974 0.579428 O\n0.314539 0.785974 0.920572 O\n0.685461 0.214026 0.420572 O\n0.685461 0.785974 0.920572 O\n0.314539 0.214026 0.420572 O\n0.685461 0.214026 0.079428 O\n0.314539 0.785974 0.579428 O\n0.000000 0.353292 0.111369 O\n0.000000 0.646708 0.611369 O\n0.000000 0.646708 0.888631 O\n0.000000 0.353292 0.388631 O\n0.314816 0.499024 0.122499 O\n0.685184 0.500976 0.622499 O\n0.314816 0.500976 0.877501 O\n0.685184 0.499024 0.377501 O\n0.685184 0.500976 0.877501 O\n0.314816 0.499024 0.377501 O\n0.685184 0.499024 0.122499 O\n0.314816 0.500976 0.622499 O\n0.234204 0.296097 0.250000 O\n0.765796 0.703903 0.750000 O\n0.234204 0.703903 0.750000 O\n0.765796 0.296097 0.250000 O\n0.500000 0.739501 0.077334 O\n0.500000 0.260499 0.577334 O\n0.500000 0.260499 0.922666 O\n0.500000 0.739501 0.422666 O\n0.500000 0.652392 0.250000 O\n0.500000 0.347608 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-1218307",
"created_at": "2022-09-04T14:40:24.659089Z",
"structure_string": "Ta3 V3 Ni40 B12\n1.0\n12.301025 -3.724005 0.000000\n12.301025 3.724005 0.000000\n11.173622 0.000000 6.350874\nTa V Ni B\n3 3 40 12\ndirect\n0.999996 0.999996 0.999996 Ta\n0.499991 0.499991 0.499991 Ta\n0.375041 0.375041 0.375041 Ta\n0.874928 0.874928 0.874928 V\n0.125056 0.125056 0.125056 V\n0.625069 0.625069 0.625069 V\n0.656924 0.342949 0.999651 Ni\n0.157161 0.842775 0.500622 Ni\n0.828072 0.171722 0.171722 Ni\n0.327751 0.671620 0.671620 Ni\n0.656924 0.999651 0.342949 Ni\n0.157161 0.500622 0.842775 Ni\n0.171722 0.171722 0.828072 Ni\n0.671620 0.671620 0.327751 Ni\n0.999651 0.342949 0.656924 Ni\n0.500622 0.842775 0.157161 Ni\n0.842775 0.500622 0.157161 Ni\n0.342949 0.999651 0.656924 Ni\n0.328268 0.328268 0.672419 Ni\n0.828539 0.828539 0.171288 Ni\n0.672419 0.328268 0.328268 Ni\n0.171288 0.828539 0.828539 Ni\n0.328268 0.672419 0.328268 Ni\n0.828539 0.171288 0.828539 Ni\n0.342949 0.656924 0.999651 Ni\n0.842775 0.157161 0.500622 Ni\n0.999651 0.656924 0.342949 Ni\n0.500622 0.157161 0.842775 Ni\n0.171722 0.828072 0.171722 Ni\n0.671620 0.327751 0.671620 Ni\n0.034689 0.579125 0.579125 Ni\n0.544997 0.073007 0.073007 Ni\n0.579125 0.579125 0.034689 Ni\n0.073007 0.073007 0.544997 Ni\n0.809037 0.809037 0.809037 Ni\n0.306901 0.306901 0.306901 Ni\n0.579125 0.034689 0.579125 Ni\n0.073007 0.544997 0.073007 Ni\n0.453134 0.928718 0.928718 Ni\n0.952155 0.428124 0.428124 Ni\n0.928718 0.928718 0.453134 Ni\n0.428124 0.428124 0.952155 Ni\n0.690006 0.690006 0.690006 Ni\n0.191057 0.191057 0.191057 Ni\n0.928718 0.453134 0.928718 Ni\n0.428124 0.952155 0.428124 Ni\n0.866779 0.866779 0.400130 B\n0.366495 0.366495 0.901050 B\n0.099172 0.633825 0.633825 B\n0.599564 0.132945 0.132945 B\n0.866779 0.400130 0.866779 B\n0.366495 0.901050 0.366495 B\n0.633825 0.633825 0.099172 B\n0.132945 0.132945 0.599564 B\n0.400130 0.866779 0.866779 B\n0.901050 0.366495 0.366495 B\n0.633825 0.099172 0.633825 B\n0.132945 0.599564 0.132945 B\n",
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"elements": [
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"density": 9.055715170210766,
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"volume": 581.8553725544892,
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"formula_full": "Ta3 V3 Ni40 B12",
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"spacegroup": 160
},
{
"id": "mp-15144",
"created_at": "2022-09-04T14:40:24.661459Z",
"structure_string": "Zn2 Ag4 Ge2 O8\n1.0\n5.686436 0.000000 0.000000\n0.000000 5.637684 0.000000\n0.000000 5.565848 7.202901\nZn Ag Ge O\n2 4 2 8\ndirect\n0.811151 0.998302 0.501148 Zn\n0.188849 0.998302 0.001148 Zn\n0.194941 0.510132 0.496073 Ag\n0.805059 0.510132 0.996073 Ag\n0.304928 0.738805 0.756812 Ag\n0.695072 0.738805 0.256812 Ag\n0.686634 0.250486 0.750497 Ge\n0.313366 0.250486 0.250497 Ge\n0.293273 0.596224 0.216734 O\n0.706727 0.596224 0.716734 O\n0.797120 0.295650 0.551421 O\n0.202880 0.295650 0.051421 O\n0.614218 0.137131 0.282036 O\n0.148838 0.971271 0.453278 O\n0.385782 0.137131 0.782036 O\n0.851162 0.971271 0.953278 O\n",
"nsites": 16,
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"O"
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"density": 6.00871390916307,
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{
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{
"id": "mp-1174725",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.025585 0.000000 0.000000\n0.126403 8.036577 0.000000\n0.605888 2.126811 10.458472\nLi Mn Co O\n8 2 4 14\ndirect\n0.144357 0.068600 0.710883 Li\n0.855198 0.929806 0.286868 Li\n0.574062 0.783168 0.855063 Li\n0.713536 0.356990 0.571626 Li\n0.427406 0.213907 0.143196 Li\n0.285389 0.647404 0.432912 Li\n0.001444 0.500341 0.999322 Li\n0.714563 0.856833 0.571953 Li\n0.999510 0.000757 0.999039 Mn\n0.855319 0.426778 0.286705 Mn\n0.429061 0.714307 0.143131 Co\n0.147299 0.582620 0.708045 Co\n0.573605 0.289261 0.855306 Co\n0.278707 0.129915 0.435913 Co\n0.591193 0.047079 0.858686 O\n0.292499 0.916341 0.426411 O\n0.020084 0.755312 0.007916 O\n0.160834 0.339657 0.723117 O\n0.877228 0.183970 0.293622 O\n0.729842 0.603069 0.582112 O\n0.447825 0.474555 0.146715 O\n0.700167 0.110164 0.561099 O\n0.409578 0.954251 0.138004 O\n0.135732 0.796245 0.718230 O\n0.268653 0.374360 0.424452 O\n0.979506 0.245397 0.992542 O\n0.835586 0.672648 0.279940 O\n0.551819 0.526266 0.847192 O\n",
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{
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