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{
"id": "mp-1100624",
"created_at": "2022-09-04T14:47:46.288451Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.430968 7.662504 0.000000\n-1.430968 7.662504 0.000000\n0.000000 0.758538 13.241780\nLi Mn Co O\n9 2 5 16\ndirect\n0.432835 0.432835 0.204241 Li\n0.309991 0.309991 0.550920 Li\n0.188203 0.188203 0.934098 Li\n0.066317 0.066317 0.316880 Li\n0.934789 0.934789 0.671691 Li\n0.809622 0.809622 0.076770 Li\n0.690111 0.690111 0.438731 Li\n0.565113 0.565113 0.805520 Li\n0.875028 0.875028 0.375909 Li\n0.001589 0.001589 0.004893 Mn\n0.371991 0.371991 0.873197 Mn\n0.748265 0.748265 0.740042 Co\n0.631896 0.631896 0.126619 Co\n0.494151 0.494151 0.482412 Co\n0.256630 0.256630 0.270400 Co\n0.118395 0.118395 0.624604 Co\n0.420293 0.420293 0.038263 O\n0.278638 0.278638 0.402432 O\n0.159627 0.159627 0.776289 O\n0.044679 0.044679 0.141581 O\n0.916058 0.916058 0.523961 O\n0.788170 0.788170 0.901206 O\n0.664693 0.664693 0.274363 O\n0.532990 0.532990 0.657160 O\n0.475317 0.475317 0.349184 O\n0.339419 0.339419 0.716906 O\n0.211039 0.211039 0.092904 O\n0.082831 0.082831 0.477722 O\n0.961289 0.961289 0.864107 O\n0.836533 0.836533 0.222476 O\n0.710925 0.710925 0.595808 O\n0.582572 0.582572 0.968713 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
},
{
"id": "mp-753915",
"created_at": "2022-09-04T14:47:46.312475Z",
"structure_string": "Cr8 O2 F12\n1.0\n7.221259 0.000000 0.000000\n0.000000 7.221259 0.000000\n0.000000 0.000000 5.320490\nCr O F\n8 2 12\ndirect\n0.000000 0.247963 0.313145 Cr\n0.747963 0.500000 0.813145 Cr\n0.252037 0.500000 0.813145 Cr\n0.000000 0.752037 0.313145 Cr\n0.500000 0.747963 0.186855 Cr\n0.247963 0.000000 0.686855 Cr\n0.752037 0.000000 0.686855 Cr\n0.500000 0.252037 0.186855 Cr\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.716064 0.283936 0.500000 F\n0.283936 0.283936 0.500000 F\n0.000000 0.500000 0.651642 F\n0.000000 0.500000 0.151642 F\n0.283936 0.716064 0.500000 F\n0.716064 0.716064 0.500000 F\n0.783936 0.783936 0.000000 F\n0.216064 0.783936 0.000000 F\n0.500000 0.000000 0.848358 F\n0.500000 0.000000 0.348358 F\n0.783936 0.216064 0.000000 F\n0.216064 0.216064 0.000000 F\n",
"nsites": 22,
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"elements": [
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"density": 4.045620968877587,
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"formula_full": "Cr8 O2 F12",
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"updated_at": "2021-11-28T01:38:19.503000Z",
"spacegroup": 137
},
{
"id": "mp-1224827",
"created_at": "2022-09-04T14:47:46.315616Z",
"structure_string": "Fe3 Ni1\n1.0\n8.322986 -1.251690 0.000000\n8.322986 1.251690 0.000000\n8.134745 0.000000 2.159802\nFe Ni\n3 1\ndirect\n0.250132 0.250132 0.250132 Fe\n0.500000 0.500000 0.500000 Fe\n0.749868 0.749868 0.749868 Fe\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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"density": 8.347882740746217,
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"formula_full": "Fe3 Ni1",
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"spacegroup": 166
},
{
"id": "mp-1182125",
"created_at": "2022-09-04T14:47:44.703820Z",
"structure_string": "Ba2 Y2 Co4 O10\n1.0\n3.947771 0.000000 0.000000\n0.000000 7.584281 0.000000\n0.000000 0.000000 7.858180\nBa Y Co O\n2 2 4 10\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.727934 0.750000 Co\n0.500000 0.272066 0.250000 Co\n0.500000 0.751169 0.250000 Co\n0.500000 0.248831 0.750000 Co\n0.000000 0.689317 0.750000 O\n0.500000 0.687207 0.496885 O\n0.000000 0.685458 0.250000 O\n0.500000 0.008519 0.750000 O\n0.000000 0.314542 0.750000 O\n0.000000 0.310683 0.250000 O\n0.500000 0.312793 0.996885 O\n0.500000 0.312793 0.503115 O\n0.500000 0.687207 0.003115 O\n0.500000 0.991481 0.250000 O\n",
"nsites": 18,
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"elements": [
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"volume": 235.2818034305873,
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"formula_full": "Ba2 Y2 Co4 O10",
"formula_reduced": "BaYCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -137.37325707,
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"updated_at": "2021-11-28T01:38:23.001000Z",
"spacegroup": 51
},
{
"id": "mp-1022595",
"created_at": "2022-09-04T14:47:45.248492Z",
"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.820355 0.000000 0.000000\n0.000000 6.173175 0.000000\n0.000000 0.000000 10.606017\nMg Zn Mo\n12 2 2\ndirect\n0.000000 0.264507 0.090720 Mg\n0.000000 0.735493 0.090720 Mg\n0.000000 0.500000 0.833414 Mg\n0.500000 0.242679 0.915787 Mg\n0.500000 0.757321 0.915787 Mg\n0.500000 0.500000 0.665593 Mg\n0.000000 0.764507 0.590720 Mg\n0.000000 0.235493 0.590720 Mg\n0.000000 0.000000 0.333414 Mg\n0.500000 0.742679 0.415787 Mg\n0.500000 0.257321 0.415787 Mg\n0.500000 0.000000 0.165593 Mg\n0.000000 0.500000 0.318208 Zn\n0.000000 0.000000 0.818208 Zn\n0.500000 0.500000 0.169771 Mo\n0.500000 0.000000 0.669771 Mo\n",
"nsites": 16,
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"elements": [
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"Zn",
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],
"chemical_system": "Mg-Mo-Zn",
"density": 3.232441577520164,
"density_atomic": 0.05069674212112153,
"volume": 315.60213399460235,
"volume_molar": 11.878752969199228,
"formula_full": "Mg12 Zn2 Mo2",
"formula_reduced": "Mg6ZnMo",
"formula_anonymous": "ABC6",
"energy": -40.54233436,
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"updated_at": "2021-11-28T01:38:22.599000Z",
"spacegroup": 38
},
{
"id": "mp-771567",
"created_at": "2022-09-04T14:47:46.773346Z",
"structure_string": "Li1 Ti3 Mn1 Cr1 P6 O24\n1.0\n7.476015 -4.309570 0.000000\n7.476015 4.309570 0.000000\n4.991751 0.000000 7.038865\nLi Ti Mn Cr P O\n1 3 1 1 6 24\ndirect\n0.999760 0.999760 0.999760 Li\n0.140720 0.140720 0.140720 Ti\n0.355128 0.355128 0.355128 Ti\n0.858145 0.858145 0.858145 Ti\n0.500643 0.500643 0.500643 Mn\n0.643063 0.643063 0.643063 Cr\n0.750163 0.039561 0.460006 P\n0.957285 0.541533 0.249227 P\n0.541533 0.249227 0.957285 P\n0.460006 0.750163 0.039561 P\n0.039561 0.460006 0.750163 P\n0.249227 0.957285 0.541533 P\n0.915637 0.061768 0.268471 O\n0.806246 0.999870 0.624531 O\n0.732183 0.084465 0.943436 O\n0.882767 0.493557 0.693161 O\n0.584743 0.235429 0.443540 O\n0.765391 0.554902 0.414624 O\n0.943436 0.732183 0.084465 O\n0.192834 0.001757 0.376879 O\n0.498690 0.308006 0.121879 O\n0.376879 0.192834 0.001757 O\n0.308006 0.121879 0.498690 O\n0.554902 0.414624 0.765390 O\n0.443540 0.584743 0.235429 O\n0.693161 0.882767 0.493557 O\n0.624531 0.806246 0.999870 O\n0.493557 0.693161 0.882767 O\n0.061768 0.268471 0.915637 O\n0.235429 0.443540 0.584743 O\n0.414624 0.765390 0.554902 O\n0.121879 0.498690 0.308006 O\n0.001757 0.376879 0.192834 O\n0.999870 0.624531 0.806246 O\n0.268471 0.915637 0.061768 O\n0.084465 0.943436 0.732183 O\n",
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"O"
],
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"density": 3.028849212786732,
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"volume": 453.5620764961668,
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"formula_full": "Li1 Ti3 Mn1 Cr1 P6 O24",
"formula_reduced": "LiTi3MnCr(PO4)6",
"formula_anonymous": "ABCD3E6F24",
"energy": -300.10405023,
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"spacegroup": 146
},
{
"id": "mp-504732",
"created_at": "2022-09-04T14:47:44.317771Z",
"structure_string": "Ti12 Mn12 O4\n1.0\n0.000000 5.946461 5.946461\n5.946461 0.000000 5.946461\n5.946461 5.946461 0.000000\nTi Mn O\n12 12 4\ndirect\n0.932035 0.932035 0.567965 Ti\n0.682035 0.317965 0.317965 Ti\n0.317965 0.682035 0.682035 Ti\n0.682035 0.682035 0.317965 Ti\n0.682035 0.317965 0.682035 Ti\n0.317965 0.682035 0.317965 Ti\n0.567965 0.932035 0.567965 Ti\n0.567965 0.932035 0.932035 Ti\n0.932035 0.567965 0.567965 Ti\n0.932035 0.567965 0.932035 Ti\n0.317965 0.317965 0.682035 Ti\n0.567965 0.567965 0.932035 Ti\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.911290 0.266130 0.911290 Mn\n0.338710 0.338710 0.983870 Mn\n0.983870 0.338710 0.338710 Mn\n0.338710 0.338710 0.338710 Mn\n0.266130 0.911290 0.911290 Mn\n0.911290 0.911290 0.911290 Mn\n0.911290 0.911290 0.266130 Mn\n0.338710 0.983870 0.338710 Mn\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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{
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"structure_string": "Eu1 Cd1 Ag2\n1.0\n0.000000 3.640606 3.640606\n3.640606 0.000000 3.640606\n3.640606 3.640606 0.000000\nEu Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"spacegroup": 225
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{
"id": "mp-758936",
"created_at": "2022-09-04T14:47:44.444396Z",
"structure_string": "Na4 Co2 P8 H32 O40\n1.0\n10.847146 0.000000 0.000000\n0.000000 7.250589 0.000000\n0.000000 5.259913 10.975786\nNa Co P H O\n4 2 8 32 40\ndirect\n0.830410 0.205926 0.041730 Na\n0.330410 0.794074 0.458270 Na\n0.669590 0.205926 0.541730 Na\n0.169590 0.794074 0.958270 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.743205 0.679978 0.583511 P\n0.243205 0.320022 0.916489 P\n0.545273 0.043513 0.220288 P\n0.045273 0.956487 0.279712 P\n0.954727 0.043513 0.720288 P\n0.454727 0.956487 0.779712 P\n0.756795 0.679978 0.083511 P\n0.256795 0.320022 0.416489 P\n0.090155 0.736959 0.604671 H\n0.463501 0.659880 0.697184 H\n0.070111 0.482795 0.893934 H\n0.879961 0.510344 0.806017 H\n0.664907 0.470088 0.844784 H\n0.207139 0.136756 0.288883 H\n0.164907 0.529912 0.655216 H\n0.379961 0.489656 0.693983 H\n0.915355 0.912496 0.424142 H\n0.613197 0.898774 0.444102 H\n0.570111 0.517205 0.606066 H\n0.963501 0.340120 0.802816 H\n0.590155 0.263041 0.895329 H\n0.113197 0.101226 0.055898 H\n0.415355 0.087504 0.075858 H\n0.707139 0.863244 0.211117 H\n0.292861 0.136756 0.788883 H\n0.584645 0.912496 0.924142 H\n0.886803 0.898774 0.944102 H\n0.409845 0.736959 0.104671 H\n0.036499 0.659880 0.197184 H\n0.429889 0.482795 0.393934 H\n0.386803 0.101226 0.555898 H\n0.084645 0.087504 0.575858 H\n0.620039 0.510344 0.306017 H\n0.835093 0.470088 0.344784 H\n0.792861 0.863244 0.711117 H\n0.335093 0.529912 0.155216 H\n0.120039 0.489656 0.193983 H\n0.929889 0.517205 0.106066 H\n0.536499 0.340120 0.302816 H\n0.909845 0.263041 0.395329 H\n0.672793 0.889991 0.514233 O\n0.758993 0.647312 0.716149 O\n0.157662 0.493964 0.922462 O\n0.526763 0.272578 0.177507 O\n0.442871 0.591785 0.643861 O\n0.131734 0.640619 0.579326 O\n0.863500 0.687167 0.517522 O\n0.363500 0.312833 0.982478 O\n0.631734 0.359381 0.920674 O\n0.942871 0.408215 0.856139 O\n0.961143 0.033414 0.360197 O\n0.184816 0.989016 0.307853 O\n0.657662 0.506036 0.577538 O\n0.018719 0.089156 0.145855 O\n0.258993 0.352688 0.783851 O\n0.518719 0.910844 0.354145 O\n0.684816 0.010984 0.192147 O\n0.172793 0.110009 0.985767 O\n0.461143 0.966586 0.139803 O\n0.973237 0.272578 0.677507 O\n0.026763 0.727422 0.322493 O\n0.538857 0.033414 0.860197 O\n0.827207 0.889991 0.014233 O\n0.315184 0.989016 0.807853 O\n0.481281 0.089156 0.645855 O\n0.741007 0.647312 0.216149 O\n0.981281 0.910844 0.854145 O\n0.342338 0.493964 0.422462 O\n0.815184 0.010984 0.692147 O\n0.038857 0.966586 0.639803 O\n0.057129 0.591785 0.143861 O\n0.368266 0.640619 0.079326 O\n0.636500 0.687167 0.017522 O\n0.136500 0.312833 0.482478 O\n0.868266 0.359381 0.420674 O\n0.557129 0.408215 0.356139 O\n0.473237 0.727422 0.822493 O\n0.842338 0.506036 0.077538 O\n0.241007 0.352688 0.283851 O\n0.327207 0.110009 0.485767 O\n",
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