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{
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"results": [
{
"id": "mp-540462",
"created_at": "2022-09-04T14:41:24.954707Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n0.066680 -0.021488 5.990247\n6.413821 0.084081 -1.059968\n-3.486810 9.056563 -0.405031\nLi Cr P O\n4 4 4 16\ndirect\n0.417153 0.037609 0.675510 Li\n0.582849 0.962387 0.324486 Li\n0.409176 0.538878 0.704857 Li\n0.590833 0.461120 0.295142 Li\n0.015019 0.176083 0.275788 Cr\n0.984984 0.823935 0.724219 Cr\n0.794802 0.289104 0.926876 Cr\n0.205160 0.710886 0.073110 Cr\n0.707811 0.802046 0.985929 P\n0.292186 0.197959 0.014077 P\n0.845015 0.338180 0.610790 P\n0.154993 0.661821 0.389209 P\n0.095855 0.410837 0.669702 O\n0.904155 0.589158 0.330296 O\n0.207511 0.046360 0.105040 O\n0.792485 0.953644 0.894963 O\n0.730588 0.944649 0.151541 O\n0.269421 0.055351 0.848463 O\n0.287186 0.807320 0.308430 O\n0.712821 0.192678 0.691568 O\n0.865187 0.625591 0.961016 O\n0.134805 0.374402 0.038977 O\n0.191089 0.804218 0.557026 O\n0.808907 0.195782 0.442977 O\n0.537227 0.315266 0.074145 O\n0.462772 0.684727 0.925859 O\n0.271396 0.452319 0.365409 O\n0.728616 0.547692 0.634596 O\n",
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"O"
],
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"volume": 350.21530291578694,
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"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
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"spacegroup": 2
},
{
"id": "mp-770506",
"created_at": "2022-09-04T14:41:24.959517Z",
"structure_string": "V10 B2 O18\n1.0\n3.078042 -7.998302 0.000000\n3.078042 7.998302 0.000000\n0.000000 0.000000 8.358337\nV B O\n10 2 18\ndirect\n0.360071 0.136087 0.496777 V\n0.699161 0.300839 0.830846 V\n0.746066 0.253934 0.179927 V\n0.558057 0.441943 0.194940 V\n0.863913 0.639929 0.496777 V\n0.136087 0.360071 0.996777 V\n0.441943 0.558057 0.694940 V\n0.300839 0.699161 0.330846 V\n0.253934 0.746066 0.679927 V\n0.639929 0.863913 0.996777 V\n0.984479 0.015521 0.724331 B\n0.015521 0.984479 0.224331 B\n0.243255 0.149031 0.286000 O\n0.446948 0.071455 0.694769 O\n0.807704 0.192296 0.943294 O\n0.958437 0.041563 0.103699 O\n0.664030 0.335970 0.359750 O\n0.544809 0.455191 0.569479 O\n0.646856 0.353144 0.040911 O\n0.149031 0.243255 0.786000 O\n0.928545 0.553052 0.694769 O\n0.071455 0.446948 0.194769 O\n0.850969 0.756745 0.286000 O\n0.455191 0.544809 0.069479 O\n0.353144 0.646856 0.540911 O\n0.192296 0.807704 0.443294 O\n0.041563 0.958437 0.603699 O\n0.335970 0.664030 0.859750 O\n0.553052 0.928545 0.194769 O\n0.756745 0.850969 0.786000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-O-V",
"density": 3.3046439871075983,
"density_atomic": 0.0728952184640502,
"volume": 411.54962742577044,
"volume_molar": 8.26136595361182,
"formula_full": "V10 B2 O18",
"formula_reduced": "V5BO9",
"formula_anonymous": "AB5C9",
"energy": -269.45535138,
"energy_per_atom": -8.981845046,
"energy_above_hull": null,
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"energy_uncorrected": -240.08935138,
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"updated_at": "2021-11-28T01:35:18.700000Z",
"spacegroup": 36
},
{
"id": "mp-1209503",
"created_at": "2022-09-04T14:41:24.960673Z",
"structure_string": "Rb8 Zr6 Mn1 Br20\n1.0\n0.000000 8.544849 8.544849\n8.544849 0.000000 8.544849\n8.544849 8.544849 0.000000\nRb Zr Mn Br\n8 6 1 20\ndirect\n0.359618 0.359618 0.359618 Rb\n0.640382 0.640382 0.640382 Rb\n0.359618 0.359618 0.921147 Rb\n0.359618 0.921147 0.359618 Rb\n0.640382 0.640382 0.078853 Rb\n0.640382 0.078853 0.640382 Rb\n0.921147 0.359618 0.359618 Rb\n0.078853 0.640382 0.640382 Rb\n0.857294 0.142706 0.142706 Zr\n0.142706 0.857294 0.857294 Zr\n0.142706 0.857294 0.142706 Zr\n0.857294 0.142706 0.857294 Zr\n0.142706 0.142706 0.857294 Zr\n0.857294 0.857294 0.142706 Zr\n0.000000 0.000000 0.000000 Mn\n0.323442 0.000000 0.000000 Br\n0.676558 0.000000 0.000000 Br\n0.000000 0.323442 0.676558 Br\n0.000000 0.676558 0.323442 Br\n0.000000 0.323442 0.000000 Br\n0.676558 0.000000 0.323442 Br\n0.000000 0.676558 0.000000 Br\n0.323442 0.000000 0.676558 Br\n0.000000 0.000000 0.323442 Br\n0.000000 0.000000 0.676558 Br\n0.676558 0.323442 0.000000 Br\n0.323442 0.676558 0.000000 Br\n0.685185 0.314815 0.314815 Br\n0.314815 0.685185 0.685185 Br\n0.314815 0.685185 0.314815 Br\n0.685185 0.314815 0.685185 Br\n0.314815 0.314815 0.685185 Br\n0.685185 0.685185 0.314815 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
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"Zr",
"Mn",
"Br"
],
"chemical_system": "Br-Mn-Rb-Zr",
"density": 3.838105499324383,
"density_atomic": 0.02804948366503135,
"volume": 1247.79480499435,
"volume_molar": 21.469702729350647,
"formula_full": "Rb8 Zr6 Mn1 Br20",
"formula_reduced": "Rb8Zr6MnBr20",
"formula_anonymous": "AB6C8D20",
"energy": -164.67635758,
"energy_per_atom": -4.705038788,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:20.933000Z",
"spacegroup": 225
},
{
"id": "mp-866014",
"created_at": "2022-09-04T14:41:24.970255Z",
"structure_string": "Ca1 Sm1 Hg2\n1.0\n0.000000 3.789793 3.789793\n3.789793 0.000000 3.789793\n3.789793 3.789793 0.000000\nCa Sm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Sm",
"Hg"
],
"chemical_system": "Ca-Hg-Sm",
"density": 9.024310151402032,
"density_atomic": 0.036743754255225934,
"volume": 108.86203876216852,
"volume_molar": 16.389563021158875,
"formula_full": "Ca1 Sm1 Hg2",
"formula_reduced": "CaSmHg2",
"formula_anonymous": "ABC2",
"energy": -9.50270177,
"energy_per_atom": -2.3756754425,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:21.692000Z",
"spacegroup": 225
},
{
"id": "mp-1216945",
"created_at": "2022-09-04T14:41:24.979558Z",
"structure_string": "Ti1 In1 Pt2\n1.0\n3.238994 0.000000 0.000000\n0.000000 3.238994 0.000000\n0.000000 0.000000 6.628187\nTi In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.284263 Pt\n0.500000 0.500000 0.715737 Pt\n",
"nsites": 4,
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"elements": [
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"In",
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],
"chemical_system": "In-Pt-Ti",
"density": 13.202121595844222,
"density_atomic": 0.05752345350990948,
"volume": 69.53685420349329,
"volume_molar": 10.469018100525858,
"formula_full": "Ti1 In1 Pt2",
"formula_reduced": "TiInPt2",
"formula_anonymous": "ABC2",
"energy": -25.54135135,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:19.821000Z",
"spacegroup": 123
},
{
"id": "mp-759365",
"created_at": "2022-09-04T14:41:24.981964Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n7.435723 0.000000 0.000000\n0.000000 8.260963 0.000000\n0.000000 7.703827 15.221093\nLi Cu P O\n12 12 12 48\ndirect\n0.760672 0.861211 0.590389 Li\n0.724247 0.179631 0.228420 Li\n0.767547 0.460135 0.919678 Li\n0.267547 0.539865 0.580322 Li\n0.224247 0.820369 0.271580 Li\n0.260672 0.138789 0.909611 Li\n0.739328 0.861211 0.090389 Li\n0.775753 0.179631 0.728420 Li\n0.732453 0.460135 0.419678 Li\n0.232453 0.539865 0.080322 Li\n0.275753 0.820369 0.771580 Li\n0.239328 0.138789 0.409611 Li\n0.483990 0.216612 0.060654 Cu\n0.526927 0.839377 0.412081 Cu\n0.392970 0.508656 0.757347 Cu\n0.892970 0.491344 0.742653 Cu\n0.026927 0.160623 0.087919 Cu\n0.983990 0.783388 0.439346 Cu\n0.016010 0.216612 0.560654 Cu\n0.973073 0.839377 0.912081 Cu\n0.107030 0.508656 0.257347 Cu\n0.607030 0.491344 0.242653 Cu\n0.473073 0.160623 0.587919 Cu\n0.516010 0.783388 0.939346 Cu\n0.179139 0.868909 0.592258 P\n0.314253 0.185714 0.229728 P\n0.181456 0.473656 0.928912 P\n0.681456 0.526344 0.571088 P\n0.814253 0.814286 0.270272 P\n0.679139 0.131091 0.907742 P\n0.320861 0.868909 0.092258 P\n0.185747 0.185714 0.729728 P\n0.318544 0.473656 0.428912 P\n0.818544 0.526344 0.071088 P\n0.685747 0.814286 0.770272 P\n0.820861 0.131091 0.407742 P\n0.997886 0.052350 0.389460 O\n0.863978 0.320829 0.121233 O\n0.691480 0.970611 0.462727 O\n0.781552 0.629151 0.793181 O\n0.314467 0.433150 0.005628 O\n0.488002 0.242818 0.170990 O\n0.364666 0.082200 0.326860 O\n0.264759 0.737234 0.680090 O\n0.006823 0.359911 0.965391 O\n0.131300 0.760732 0.540233 O\n0.263661 0.405044 0.865378 O\n0.192949 0.074634 0.198798 O\n0.763661 0.594956 0.634622 O\n0.692949 0.925366 0.301202 O\n0.631300 0.239268 0.959767 O\n0.506823 0.640089 0.534609 O\n0.764759 0.262766 0.819910 O\n0.864666 0.917800 0.173140 O\n0.988002 0.757182 0.329010 O\n0.281552 0.370849 0.706819 O\n0.814467 0.566850 0.494372 O\n0.191480 0.029389 0.037273 O\n0.363978 0.679171 0.378767 O\n0.497886 0.947650 0.110540 O\n0.502114 0.052350 0.889460 O\n0.636022 0.320829 0.621233 O\n0.808520 0.970611 0.962727 O\n0.185533 0.433150 0.505628 O\n0.718448 0.629151 0.293181 O\n0.011998 0.242818 0.670990 O\n0.135334 0.082200 0.826860 O\n0.235241 0.737234 0.180090 O\n0.493177 0.359911 0.465391 O\n0.368700 0.760732 0.040233 O\n0.307051 0.074634 0.698798 O\n0.236339 0.405044 0.365378 O\n0.807051 0.925366 0.801202 O\n0.736339 0.594956 0.134622 O\n0.868700 0.239268 0.459767 O\n0.993177 0.640089 0.034609 O\n0.735241 0.262766 0.319910 O\n0.635334 0.917800 0.673140 O\n0.511998 0.757182 0.829010 O\n0.685533 0.566850 0.994372 O\n0.218448 0.370849 0.206819 O\n0.308520 0.029389 0.537273 O\n0.136022 0.679171 0.878767 O\n0.002114 0.947650 0.610540 O\n",
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"elements": [
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],
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"density": 3.5263007119088057,
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"volume": 934.9743987588212,
"volume_molar": 6.703032662288085,
"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -553.58911753,
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"spacegroup": 14
},
{
"id": "mp-1195055",
"created_at": "2022-09-04T14:41:24.987734Z",
"structure_string": "Rb4 Li24 B8 O24 F4\n1.0\n5.173642 0.000000 0.000000\n0.000000 8.548025 0.000000\n0.000000 0.000000 16.271922\nRb Li B O F\n4 24 8 24 4\ndirect\n0.381464 0.375971 0.750000 Rb\n0.118536 0.875971 0.750000 Rb\n0.618536 0.624029 0.250000 Rb\n0.881464 0.124029 0.250000 Rb\n0.880881 0.212482 0.639002 Li\n0.619119 0.712482 0.860998 Li\n0.119119 0.787518 0.139002 Li\n0.380881 0.287518 0.360998 Li\n0.119119 0.787518 0.360998 Li\n0.380881 0.287518 0.139002 Li\n0.880881 0.212482 0.860998 Li\n0.619119 0.712482 0.639002 Li\n0.636939 0.427556 0.557865 Li\n0.863061 0.927556 0.942135 Li\n0.363061 0.572444 0.057865 Li\n0.136939 0.072444 0.442135 Li\n0.363061 0.572444 0.442135 Li\n0.136939 0.072444 0.057865 Li\n0.636939 0.427556 0.942135 Li\n0.863061 0.927556 0.557865 Li\n0.203286 0.301127 0.537553 Li\n0.296714 0.801127 0.962447 Li\n0.796714 0.698873 0.037553 Li\n0.703286 0.198873 0.462447 Li\n0.796714 0.698873 0.462447 Li\n0.703286 0.198873 0.037553 Li\n0.203286 0.301127 0.962447 Li\n0.296714 0.801127 0.537553 Li\n0.093432 0.569630 0.587315 B\n0.406568 0.069630 0.912685 B\n0.906568 0.430370 0.087315 B\n0.593432 0.930370 0.412685 B\n0.906568 0.430370 0.412685 B\n0.593432 0.930370 0.087315 B\n0.093432 0.569630 0.912685 B\n0.406568 0.069630 0.587315 B\n0.360598 0.576640 0.571612 O\n0.139402 0.076640 0.928388 O\n0.639402 0.423360 0.071612 O\n0.860598 0.923360 0.428388 O\n0.639402 0.423360 0.428388 O\n0.860598 0.923360 0.071612 O\n0.360598 0.576640 0.928388 O\n0.139402 0.076640 0.571612 O\n0.976480 0.429979 0.606502 O\n0.523520 0.929979 0.893498 O\n0.023520 0.570021 0.106502 O\n0.476480 0.070021 0.393498 O\n0.023520 0.570021 0.393498 O\n0.476480 0.070021 0.106502 O\n0.976480 0.429979 0.893498 O\n0.523520 0.929979 0.606502 O\n0.547149 0.208385 0.577441 O\n0.952851 0.708385 0.922559 O\n0.452851 0.791615 0.077441 O\n0.047149 0.291615 0.422559 O\n0.452851 0.791615 0.422559 O\n0.047149 0.291615 0.077441 O\n0.547149 0.208385 0.922559 O\n0.952851 0.708385 0.577441 O\n0.590144 0.679884 0.750000 F\n0.909856 0.179884 0.750000 F\n0.409856 0.320116 0.250000 F\n0.090144 0.820116 0.250000 F\n",
"nsites": 64,
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"elements": [
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"density_atomic": 0.08893628061639759,
"volume": 719.6163315626674,
"volume_molar": 6.771298190414396,
"formula_full": "Rb4 Li24 B8 O24 F4",
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"energy": -396.49305556,
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},
{
"id": "mp-754174",
"created_at": "2022-09-04T14:41:25.035434Z",
"structure_string": "Tb4 Nb4 O14\n1.0\n0.000000 5.205230 5.205230\n5.205230 0.000000 5.205230\n5.205230 5.205230 0.000000\nTb Nb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.280603 0.719397 0.719397 O\n0.530603 0.969397 0.969397 O\n0.719397 0.280603 0.719397 O\n0.719397 0.719397 0.280603 O\n0.280603 0.280603 0.719397 O\n0.000000 0.000000 0.000000 O\n0.280603 0.719397 0.280603 O\n0.969397 0.530603 0.969397 O\n0.969397 0.969397 0.530603 O\n0.250000 0.250000 0.250000 O\n0.530603 0.969397 0.530603 O\n0.530603 0.530603 0.969397 O\n0.719397 0.280603 0.280603 O\n0.969397 0.530603 0.530603 O\n",
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