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{
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"results": [
{
"id": "mp-8416",
"created_at": "2022-09-04T14:47:28.418167Z",
"structure_string": "Ba4 Ca4 Ga4 F28\n1.0\n5.524069 0.000000 0.000000\n0.000000 5.494279 0.000000\n0.000000 4.690980 19.328655\nBa Ca Ga F\n4 4 4 28\ndirect\n0.243304 0.317252 0.431510 Ba\n0.756696 0.682748 0.568490 Ba\n0.756696 0.317252 0.931510 Ba\n0.243304 0.682748 0.068490 Ba\n0.324551 0.500000 0.750000 Ca\n0.675449 0.500000 0.250000 Ca\n0.791072 0.000000 0.750000 Ca\n0.208928 0.000000 0.250000 Ca\n0.225225 0.178098 0.619348 Ga\n0.774775 0.178098 0.119348 Ga\n0.225225 0.821902 0.880652 Ga\n0.774775 0.821902 0.380652 Ga\n0.055062 0.844123 0.436362 F\n0.055062 0.155877 0.063638 F\n0.944938 0.155877 0.563638 F\n0.944938 0.844123 0.936362 F\n0.023954 0.347089 0.676837 F\n0.023954 0.652911 0.823163 F\n0.976046 0.652911 0.323163 F\n0.976046 0.347089 0.176837 F\n0.283977 0.500466 0.557552 F\n0.283977 0.499534 0.942448 F\n0.716023 0.499534 0.442448 F\n0.716023 0.500466 0.057552 F\n0.591096 0.028148 0.061377 F\n0.591096 0.971852 0.438623 F\n0.408904 0.971852 0.938623 F\n0.408904 0.028148 0.561377 F\n0.870297 0.875205 0.184055 F\n0.870297 0.124795 0.315945 F\n0.129703 0.124795 0.815945 F\n0.129703 0.875205 0.684055 F\n0.490616 0.753659 0.824717 F\n0.490616 0.246341 0.675283 F\n0.509384 0.246341 0.175283 F\n0.509384 0.753659 0.324717 F\n0.370828 0.732582 0.191696 F\n0.370828 0.267418 0.308304 F\n0.629172 0.267418 0.808304 F\n0.629172 0.732582 0.691696 F\n",
"nsites": 40,
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"elements": [
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"density": 4.303826355870693,
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"volume": 586.6396841090567,
"volume_molar": 8.832066882766687,
"formula_full": "Ba4 Ca4 Ga4 F28",
"formula_reduced": "BaCaGaF7",
"formula_anonymous": "ABCD7",
"energy": -230.79786246,
"energy_per_atom": -5.7699465615,
"energy_above_hull": null,
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"energy_uncorrected": -217.86186246,
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"spacegroup": 13
},
{
"id": "mp-727412",
"created_at": "2022-09-04T14:47:28.421953Z",
"structure_string": "Ba6 Cu2 P4 Br6 O14\n1.0\n10.545122 0.000000 0.000000\n-4.941970 9.178849 0.000000\n-0.046072 -0.104702 7.101553\nBa Cu P Br O\n6 2 4 6 14\ndirect\n0.395998 0.244757 0.067529 Ba\n0.936681 0.242389 0.326856 Ba\n0.355960 0.747737 0.390048 Ba\n0.667347 0.263160 0.607501 Ba\n0.015623 0.742314 0.623862 Ba\n0.630401 0.763614 0.987974 Ba\n0.998663 0.749559 0.995600 Cu\n0.006687 0.253498 0.009768 Cu\n0.682531 0.972981 0.356719 P\n0.665758 0.528932 0.325767 P\n0.307514 0.089188 0.627126 P\n0.310449 0.408353 0.633681 P\n0.981767 0.745641 0.215887 Br\n0.237568 0.753658 0.021758 Br\n0.207467 0.251927 0.245111 Br\n0.783863 0.749087 0.766680 Br\n0.763636 0.260415 0.970949 Br\n0.033957 0.259582 0.800198 Br\n0.660188 0.038978 0.208431 O\n0.724402 0.755688 0.372255 O\n0.810017 0.447981 0.450290 O\n0.821642 0.054998 0.483506 O\n0.541342 0.505118 0.369297 O\n0.545544 0.004174 0.374153 O\n0.438479 0.475302 0.612777 O\n0.437371 0.027803 0.609360 O\n0.159602 0.475929 0.524983 O\n0.156984 0.020713 0.513899 O\n0.305519 0.999986 0.767957 O\n0.314948 0.491005 0.780071 O\n0.445728 0.026924 0.899982 O\n0.458363 0.474609 0.911027 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Cu",
"P",
"Br",
"O"
],
"chemical_system": "Ba-Br-Cu-O-P",
"density": 4.296123399698531,
"density_atomic": 0.046553979575968366,
"volume": 687.3741040286644,
"volume_molar": 12.935823778873438,
"formula_full": "Ba6 Cu2 P4 Br6 O14",
"formula_reduced": "Ba3CuP2Br3O7",
"formula_anonymous": "AB2C3D3E7",
"energy": -115.14225591,
"energy_per_atom": -3.5981954971875,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -105.42825591,
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"updated_at": "2021-11-28T01:38:12.809000Z",
"spacegroup": 1
},
{
"id": "mp-1221897",
"created_at": "2022-09-04T14:47:28.430531Z",
"structure_string": "Mn2 Fe2 Ni2 O8\n1.0\n-3.031987 3.071295 4.126419\n3.031987 -3.071295 4.126419\n3.031987 3.071295 -4.126419\nMn Fe Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.382284 0.132284 0.250000 Fe\n0.617716 0.867716 0.750000 Fe\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.749430 0.740249 0.490819 O\n0.749430 0.258611 0.009181 O\n0.223844 0.735264 0.488579 O\n0.746685 0.735264 0.011421 O\n0.250570 0.259751 0.509181 O\n0.250570 0.741389 0.990819 O\n0.776156 0.264736 0.511421 O\n0.253315 0.264736 0.988579 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Mn-Ni-O",
"density": 5.044702006963826,
"density_atomic": 0.09108478808461348,
"volume": 153.70294309731125,
"volume_molar": 6.611576846844848,
"formula_full": "Mn2 Fe2 Ni2 O8",
"formula_reduced": "MnFeNiO4",
"formula_anonymous": "ABCD4",
"energy": -109.22033573,
"energy_per_atom": -7.801452552142857,
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"updated_at": "2021-11-28T01:38:14.653000Z",
"spacegroup": 74
},
{
"id": "mp-1227181",
"created_at": "2022-09-04T14:47:28.439239Z",
"structure_string": "Ca2 La2 Ga6 S12 O2\n1.0\n9.382908 0.000000 0.000000\n0.000000 6.087397 0.000000\n0.000000 0.015007 9.378525\nCa La Ga S O\n2 2 6 12 2\ndirect\n0.348245 0.514456 0.596575 Ca\n0.848245 0.485544 0.403425 Ca\n0.650759 0.513459 0.898708 La\n0.150759 0.486541 0.101292 La\n0.500420 0.000044 0.253143 Ga\n0.000420 0.999956 0.746857 Ga\n0.126165 0.069460 0.378446 Ga\n0.626165 0.930540 0.621554 Ga\n0.872601 0.071311 0.124886 Ga\n0.372601 0.928689 0.875114 Ga\n0.134018 0.705385 0.382696 S\n0.634018 0.294615 0.617304 S\n0.865396 0.706512 0.114521 S\n0.365396 0.293488 0.885479 S\n0.167106 0.749533 0.818113 S\n0.667106 0.250467 0.181887 S\n0.832630 0.749212 0.682589 S\n0.332630 0.250788 0.317411 S\n0.067817 0.251279 0.582163 S\n0.567817 0.748721 0.417837 S\n0.932352 0.250087 0.916710 S\n0.432352 0.749913 0.083290 S\n0.502490 0.776792 0.752892 O\n0.002490 0.223208 0.247108 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ga",
"S",
"O"
],
"chemical_system": "Ca-Ga-La-O-S",
"density": 3.698421456235391,
"density_atomic": 0.044803053854946824,
"volume": 535.6777704863995,
"volume_molar": 13.441362232800296,
"formula_full": "Ca2 La2 Ga6 S12 O2",
"formula_reduced": "CaLaGa3S6O",
"formula_anonymous": "ABCD3E6",
"energy": -133.81493189,
"energy_per_atom": -5.5756221620833335,
"energy_above_hull": null,
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"energy_uncorrected": -126.40493189,
"band_gap": 2.6344,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.713000Z",
"spacegroup": 4
},
{
"id": "mp-1226609",
"created_at": "2022-09-04T14:47:28.459163Z",
"structure_string": "Ce1 Co1 Si2 Rh1\n1.0\n-2.007562 2.007562 5.001518\n2.007562 -2.007562 5.001518\n2.007562 2.007562 -5.001518\nCe Co Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Co\n0.624707 0.624707 0.000000 Si\n0.375293 0.375293 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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"Co",
"Si",
"Rh"
],
"chemical_system": "Ce-Co-Rh-Si",
"density": 7.375387093693445,
"density_atomic": 0.0620112154380019,
"volume": 80.63057568995632,
"volume_molar": 9.71137352729502,
"formula_full": "Ce1 Co1 Si2 Rh1",
"formula_reduced": "CeCoSi2Rh",
"formula_anonymous": "ABCD2",
"energy": -35.595479989999994,
"energy_per_atom": -7.119095997999999,
"energy_above_hull": null,
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"energy_uncorrected": -35.73747999,
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"updated_at": "2021-11-28T01:38:08.975000Z",
"spacegroup": 119
},
{
"id": "mp-1218251",
"created_at": "2022-09-04T14:47:28.449183Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.887508 0.000992 3.808439\n0.000395 3.890986 3.808881\n-7.767260 -7.772201 7.606534\nSr La Co O\n2 4 6 18\ndirect\n0.333259 0.333797 0.419071 Sr\n0.333088 0.333329 0.914327 Sr\n0.666363 0.667335 0.081158 La\n0.666391 0.666273 0.585600 La\n0.999714 0.000788 0.252088 La\n0.998276 0.000703 0.747629 La\n0.333041 0.332880 0.666617 Co\n0.333189 0.333716 0.166773 Co\n0.665939 0.666318 0.332740 Co\n0.666919 0.666790 0.833286 Co\n0.999362 0.999829 0.499997 Co\n0.001002 0.000953 0.000553 Co\n0.834548 0.835865 0.413898 O\n0.833263 0.830997 0.919180 O\n0.829591 0.342484 0.412880 O\n0.837681 0.324893 0.920772 O\n0.340563 0.830464 0.412404 O\n0.327615 0.836143 0.921165 O\n0.160395 0.163198 0.084843 O\n0.162686 0.162850 0.584581 O\n0.506031 0.504509 0.248567 O\n0.505906 0.500241 0.748637 O\n0.506701 0.989352 0.245698 O\n0.502210 0.996691 0.744551 O\n0.160810 0.678295 0.087730 O\n0.163394 0.669420 0.589001 O\n0.990893 0.505834 0.245931 O\n0.997980 0.499651 0.744969 O\n0.675769 0.160572 0.087360 O\n0.667422 0.165831 0.587996 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Co",
"O"
],
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"density": 6.6019831291165305,
"density_atomic": 0.08690603913495126,
"volume": 345.2004060778189,
"volume_molar": 6.929484786032617,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.29915023,
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"updated_at": "2021-11-28T01:38:07.268000Z",
"spacegroup": 164
},
{
"id": "mp-1517150",
"created_at": "2022-09-04T14:47:29.762687Z",
"structure_string": "Ba4 Ca4 Pr4 Sb4 O24\n1.0\n8.532515 0.000000 0.000000\n0.000000 8.522252 0.000000\n0.000000 0.000000 8.554035\nBa Ca Pr Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.747778 0.744988 0.749180 Pr\n0.252222 0.255012 0.749180 Pr\n0.252222 0.744988 0.250820 Pr\n0.747778 0.255012 0.250820 Pr\n0.248633 0.256771 0.251519 Sb\n0.751367 0.743229 0.251519 Sb\n0.751367 0.256771 0.748481 Sb\n0.248633 0.743229 0.748481 Sb\n0.017278 0.223509 0.283201 O\n0.982722 0.776491 0.283201 O\n0.982722 0.223509 0.716799 O\n0.017278 0.776491 0.716799 O\n0.274196 0.022368 0.214517 O\n0.274196 0.977632 0.785482 O\n0.725804 0.977632 0.214517 O\n0.725804 0.022368 0.785482 O\n0.204909 0.300151 0.020582 O\n0.795091 0.300151 0.979418 O\n0.204909 0.699849 0.979418 O\n0.795091 0.699849 0.020582 O\n0.477176 0.302708 0.202305 O\n0.522824 0.697292 0.202305 O\n0.522824 0.302708 0.797695 O\n0.477176 0.697292 0.797695 O\n0.209374 0.481824 0.310443 O\n0.209374 0.518176 0.689557 O\n0.790626 0.518176 0.310443 O\n0.790626 0.481824 0.689557 O\n0.305458 0.209200 0.478803 O\n0.694542 0.209200 0.521197 O\n0.305458 0.790800 0.521197 O\n0.694542 0.790800 0.478803 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Ba-Ca-O-Pr-Sb",
"density": 5.7243656550713675,
"density_atomic": 0.0643068943235251,
"volume": 622.01728789392,
"volume_molar": 9.364689157126575,
"formula_full": "Ba4 Ca4 Pr4 Sb4 O24",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -288.7325086,
"energy_per_atom": -7.218312715000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:08.744000Z",
"spacegroup": 16
},
{
"id": "mp-1176179",
"created_at": "2022-09-04T14:47:29.900542Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.997444 0.000000 0.000000\n1.462875 6.263611 0.000000\n0.902093 0.091818 15.456606\nLi Mn Co O\n9 2 5 16\ndirect\n0.927868 0.132883 0.812251 Li\n0.192444 0.607972 0.562997 Li\n0.429299 0.126029 0.309864 Li\n0.570818 0.878049 0.688763 Li\n0.825768 0.377622 0.443371 Li\n0.064061 0.878096 0.188153 Li\n0.692867 0.617967 0.062863 Li\n0.308547 0.378185 0.937095 Li\n0.857524 0.259030 0.619900 Li\n0.993784 0.999443 0.000794 Mn\n0.502432 0.005737 0.503078 Mn\n0.250965 0.492082 0.743846 Co\n0.748035 0.500277 0.250483 Co\n0.136646 0.744816 0.376322 Co\n0.380153 0.252918 0.126433 Co\n0.620310 0.746514 0.872986 Co\n0.436079 0.046501 0.906607 O\n0.692192 0.561003 0.664208 O\n0.005399 0.038242 0.415845 O\n0.109924 0.789026 0.781626 O\n0.351476 0.291579 0.526999 O\n0.564394 0.800188 0.285288 O\n0.240555 0.545551 0.158895 O\n0.811773 0.299092 0.034955 O\n0.393623 0.218585 0.724022 O\n0.690410 0.700903 0.463966 O\n0.944533 0.202154 0.217434 O\n0.010470 0.944080 0.580813 O\n0.260022 0.453080 0.339599 O\n0.549078 0.956502 0.094441 O\n0.134213 0.700863 0.965759 O\n0.804340 0.455031 0.840341 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1371215607984055,
"density_atomic": 0.11027066292970793,
"volume": 290.195045081015,
"volume_molar": 5.461235654163806,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.75486679,
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"updated_at": "2021-11-28T01:38:13.213000Z",
"spacegroup": 1
},
{
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{
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]
}