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{
"id": "mp-779682",
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"structure_string": "Na4 Sc4 P8 H8 O32\n1.0\n8.245341 5.245589 0.000000\n-8.245341 5.245589 0.000000\n0.000000 4.965499 7.726338\nNa Sc P H O\n4 4 8 8 32\ndirect\n0.868579 0.214566 0.365606 Na\n0.414587 0.791539 0.286182 Na\n0.214566 0.868579 0.865606 Na\n0.791539 0.414587 0.786182 Na\n0.360781 0.584225 0.036612 Sc\n0.584225 0.360781 0.536612 Sc\n0.132989 0.863802 0.502828 Sc\n0.863802 0.132989 0.002828 Sc\n0.157622 0.155055 0.152169 P\n0.031644 0.580686 0.325766 P\n0.155055 0.157622 0.652169 P\n0.565341 0.179902 0.253970 P\n0.580686 0.031644 0.825766 P\n0.179902 0.565341 0.753970 P\n0.660069 0.691212 0.180717 P\n0.691212 0.660069 0.680717 P\n0.490112 0.327358 0.100999 H\n0.218740 0.346731 0.404511 H\n0.327358 0.490112 0.600999 H\n0.346731 0.218740 0.904511 H\n0.909528 0.681201 0.206656 H\n0.839471 0.873471 0.420524 H\n0.681201 0.909528 0.706656 H\n0.873471 0.839471 0.920524 H\n0.010107 0.164827 0.135070 O\n0.245869 0.114438 0.009124 O\n0.081915 0.002329 0.328180 O\n0.395485 0.008472 0.327995 O\n0.299585 0.327082 0.125144 O\n0.164827 0.010107 0.635070 O\n0.114438 0.245869 0.509124 O\n0.023323 0.695904 0.166651 O\n0.002329 0.081915 0.828180 O\n0.132920 0.511403 0.249039 O\n0.590399 0.316911 0.083749 O\n0.719869 0.166004 0.193135 O\n0.566707 0.246269 0.385546 O\n0.008472 0.395485 0.827995 O\n0.122957 0.693982 0.395332 O\n0.327082 0.299585 0.625144 O\n0.477708 0.589975 0.202473 O\n0.695904 0.023323 0.666651 O\n0.511403 0.132920 0.749039 O\n0.316911 0.590399 0.583749 O\n0.802717 0.718943 0.014146 O\n0.166004 0.719869 0.693135 O\n0.678685 0.593424 0.330505 O\n0.246269 0.566707 0.885546 O\n0.693982 0.122957 0.895332 O\n0.844714 0.432912 0.463844 O\n0.589975 0.477708 0.702473 O\n0.703038 0.868105 0.160634 O\n0.718943 0.802717 0.514146 O\n0.593424 0.678685 0.830505 O\n0.432912 0.844714 0.963844 O\n0.868105 0.703038 0.660634 O\n",
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"formula_full": "Na4 Sc4 P8 H8 O32",
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"updated_at": "2021-11-28T01:39:45.275000Z",
"spacegroup": 9
},
{
"id": "mp-1208752",
"created_at": "2022-09-04T14:48:31.256156Z",
"structure_string": "Sr2 Pr1 Cu2 Bi2 O8\n1.0\n-1.917068 1.917068 15.374880\n1.917068 -1.917068 15.374880\n1.917068 1.917068 -15.374880\nSr Pr Cu Bi O\n2 1 2 2 8\ndirect\n0.115597 0.115597 0.000000 Sr\n0.884403 0.884403 0.000000 Sr\n0.000000 0.000000 0.000000 Pr\n0.444662 0.444662 0.000000 Cu\n0.555338 0.555338 0.000000 Cu\n0.295357 0.295357 0.000000 Bi\n0.704643 0.704643 0.000000 Bi\n0.552503 0.052503 0.500000 O\n0.447497 0.947497 0.500000 O\n0.052503 0.552503 0.500000 O\n0.947497 0.447497 0.500000 O\n0.203294 0.203294 0.000000 O\n0.796706 0.796706 0.000000 O\n0.364281 0.364281 0.000000 O\n0.635719 0.635719 0.000000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 7.267491513783425,
"density_atomic": 0.06636582492538327,
"volume": 226.019943500512,
"volume_molar": 9.07415942884887,
"formula_full": "Sr2 Pr1 Cu2 Bi2 O8",
"formula_reduced": "Sr2PrCu2(BiO4)2",
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"energy": -95.47334715,
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"spacegroup": 139
},
{
"id": "mp-1218889",
"created_at": "2022-09-04T14:48:31.260414Z",
"structure_string": "Sr1 Si2 Pt2\n1.0\n-2.168991 2.168991 5.133536\n2.168991 -2.168991 5.133536\n2.168991 2.168991 -5.133536\nSr Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.640434 0.640434 0.000000 Pt\n0.359566 0.359566 0.000000 Pt\n",
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"density": 9.178356141329527,
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"volume": 96.60333133839724,
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"formula_full": "Sr1 Si2 Pt2",
"formula_reduced": "Sr(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -28.89213795,
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},
{
"id": "mp-1213623",
"created_at": "2022-09-04T14:48:31.260769Z",
"structure_string": "Li3 Ni1 O6\n1.0\n-3.550982 -6.150482 0.000000\n-3.746303 6.263251 0.000000\n0.000000 0.000000 -33.522628\nLi Ni O\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.755598 O\n0.000000 0.000000 0.244402 O\n0.763693 0.736249 -0.000000 O\n0.236307 0.263751 -0.000000 O\n0.027444 0.263751 -0.000000 O\n0.972556 0.736249 -0.000000 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.00658770042227158,
"volume": 1517.9803814684983,
"volume_molar": 91.41491528121792,
"formula_full": "Li3 Ni1 O6",
"formula_reduced": "Li3NiO6",
"formula_anonymous": "AB3C6",
"energy": -38.38010221,
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"updated_at": "2021-11-28T01:39:54.682000Z",
"spacegroup": 65
},
{
"id": "mp-1225624",
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"structure_string": "Eu2 Mg1 Ga3\n1.0\n2.354877 5.471975 0.000000\n-2.354877 5.471975 0.000000\n0.000000 5.276825 5.543341\nEu Mg Ga\n2 1 3\ndirect\n0.953300 0.953300 0.798477 Eu\n0.045785 0.045785 0.201664 Eu\n0.336237 0.336237 0.597836 Mg\n0.669248 0.669248 0.397725 Ga\n0.654176 0.654176 0.788965 Ga\n0.341253 0.341253 0.215334 Ga\n",
"nsites": 6,
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],
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"density": 6.246467036902943,
"density_atomic": 0.041998843058190294,
"volume": 142.86107814176862,
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"formula_full": "Eu2 Mg1 Ga3",
"formula_reduced": "Eu2MgGa3",
"formula_anonymous": "AB2C3",
"energy": -33.90251361,
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{
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"created_at": "2022-09-04T14:48:31.459400Z",
"structure_string": "Cs3 Tl1 Cl6\n1.0\n0.000000 5.880415 5.880415\n5.880415 0.000000 5.880415\n5.880415 5.880415 0.000000\nCs Tl Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Tl\n0.776817 0.223183 0.223183 Cl\n0.223183 0.223183 0.776817 Cl\n0.223183 0.776817 0.776817 Cl\n0.223183 0.776817 0.223183 Cl\n0.776817 0.223183 0.776817 Cl\n0.776817 0.776817 0.223183 Cl\n",
"nsites": 10,
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"elements": [
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"Tl",
"Cl"
],
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"density": 3.331104610643143,
"density_atomic": 0.024589294823851214,
"volume": 406.68104033224097,
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"formula_full": "Cs3 Tl1 Cl6",
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"energy": -34.47210653,
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{
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"created_at": "2022-09-04T14:48:31.283676Z",
"structure_string": "Ca4 Tc4 N12\n1.0\n4.957130 5.492830 0.000000\n-4.957130 5.492830 0.000000\n0.000000 2.208382 5.835505\nCa Tc N\n4 4 12\ndirect\n0.304220 0.695780 0.250000 Ca\n0.086160 0.913840 0.750000 Ca\n0.913840 0.086160 0.250000 Ca\n0.695780 0.304220 0.750000 Ca\n0.799870 0.621890 0.269610 Tc\n0.621890 0.799870 0.769610 Tc\n0.378110 0.200130 0.230390 Tc\n0.200130 0.378110 0.730390 Tc\n0.653580 0.648280 0.555330 N\n0.227720 0.007540 0.337990 N\n0.648280 0.653580 0.055330 N\n0.351720 0.346420 0.944670 N\n0.610680 0.121560 0.170250 N\n0.007540 0.227720 0.837990 N\n0.346420 0.351720 0.444670 N\n0.992460 0.772280 0.162010 N\n0.772280 0.992460 0.662010 N\n0.121560 0.610680 0.670250 N\n0.389320 0.878440 0.829750 N\n0.878440 0.389320 0.329750 N\n",
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"elements": [
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],
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"formula_full": "Ca4 Tc4 N12",
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"spacegroup": 15
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{
"id": "mp-1194736",
"created_at": "2022-09-04T14:48:31.292441Z",
"structure_string": "Na10 Mn6 S8 O32 F8\n1.0\n-0.010283 -0.013886 9.106094\n6.341506 6.759796 -1.357578\n-7.035408 6.754993 0.256764\nNa Mn S O F\n10 6 8 32 8\ndirect\n0.000000 0.250000 0.750001 Na\n0.999999 0.750000 0.250000 Na\n0.018109 0.851308 0.886809 Na\n0.018110 0.351308 0.386809 Na\n0.981891 0.148693 0.113190 Na\n0.981890 0.648691 0.613188 Na\n0.339361 0.377156 0.116905 Na\n0.339364 0.877152 0.616904 Na\n0.660636 0.622846 0.883093 Na\n0.660637 0.122847 0.383094 Na\n0.000043 0.499961 0.000021 Mn\n0.357011 0.283738 0.555734 Mn\n0.642980 0.716258 0.444274 Mn\n0.999997 0.000034 0.499964 Mn\n0.357022 0.783743 0.055731 Mn\n0.642986 0.216245 0.944291 Mn\n0.298184 0.588954 0.366296 S\n0.298186 0.088954 0.866290 S\n0.701814 0.411045 0.633704 S\n0.701814 0.911046 0.133709 S\n0.280621 0.546533 0.798714 S\n0.280621 0.046546 0.298721 S\n0.719373 0.453461 0.201289 S\n0.719376 0.953456 0.701279 S\n0.217487 0.661984 0.729660 O\n0.217490 0.161977 0.229662 O\n0.782512 0.338019 0.270337 O\n0.782510 0.838024 0.770337 O\n0.315152 0.434558 0.392935 O\n0.315156 0.934551 0.892944 O\n0.684847 0.565443 0.607064 O\n0.684844 0.065450 0.107056 O\n0.337142 0.618326 0.218335 O\n0.337142 0.118318 0.718340 O\n0.662859 0.381674 0.781666 O\n0.662858 0.881683 0.281660 O\n0.599500 0.811706 0.047484 O\n0.599507 0.311701 0.547486 O\n0.400497 0.188295 0.952515 O\n0.400491 0.688300 0.452515 O\n0.349724 0.453776 0.704118 O\n0.349729 0.953762 0.204104 O\n0.650275 0.546225 0.295881 O\n0.650270 0.046238 0.795894 O\n0.154446 0.445505 0.873522 O\n0.154448 0.945497 0.373519 O\n0.845547 0.554502 0.126482 O\n0.845550 0.054504 0.626482 O\n0.388944 0.605552 0.904137 O\n0.388944 0.105543 0.404132 O\n0.611057 0.394450 0.095860 O\n0.611055 0.894458 0.595866 O\n0.141324 0.107808 0.898403 O\n0.141323 0.607814 0.398404 O\n0.858676 0.892192 0.101596 O\n0.858676 0.392187 0.601597 O\n0.918552 0.601265 0.859343 F\n0.918555 0.101257 0.359350 F\n0.081439 0.398744 0.140647 F\n0.081448 0.898737 0.640657 F\n0.121597 0.709756 0.047482 F\n0.121587 0.209755 0.547485 F\n0.878401 0.290244 0.952517 F\n0.878411 0.790245 0.452515 F\n",
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"formula_full": "Na10 Mn6 S8 O32 F8",
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{
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"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.891227 0.000000 0.000000\n0.000000 7.757700 0.000000\n0.000000 3.846023 8.966271\nLi V P H O\n2 4 8 4 32\ndirect\n0.130774 0.401088 0.726146 Li\n0.630774 0.598912 0.273854 Li\n0.504937 0.245271 0.752738 V\n0.993113 0.762591 0.748768 V\n0.493113 0.237409 0.251232 V\n0.004937 0.754729 0.247262 V\n0.154913 0.017366 0.930897 P\n0.349628 0.516290 0.928332 P\n0.641050 0.977232 0.570104 P\n0.141050 0.022768 0.429896 P\n0.843908 0.487874 0.568754 P\n0.343908 0.512126 0.431246 P\n0.654913 0.982634 0.069103 P\n0.849628 0.483710 0.071668 P\n0.488472 0.740588 0.987595 H\n0.493248 0.735510 0.489188 H\n0.993248 0.264490 0.510812 H\n0.988472 0.259412 0.012405 H\n0.056845 0.195801 0.904656 O\n0.671907 0.114128 0.903586 O\n0.329763 0.063056 0.857987 O\n0.055837 0.898190 0.854378 O\n0.444532 0.698547 0.903655 O\n0.837025 0.611211 0.901227 O\n0.172243 0.565195 0.853409 O\n0.442988 0.400715 0.854471 O\n0.558172 0.094825 0.647271 O\n0.825923 0.925466 0.639572 O\n0.159464 0.888545 0.598856 O\n0.548439 0.799945 0.591094 O\n0.947281 0.596704 0.645834 O\n0.669748 0.433174 0.639261 O\n0.048439 0.200055 0.408906 O\n0.659464 0.111455 0.401144 O\n0.324665 0.389347 0.599518 O\n0.952391 0.309959 0.597569 O\n0.325923 0.074534 0.360428 O\n0.058172 0.905175 0.352729 O\n0.452391 0.690041 0.402431 O\n0.824665 0.610653 0.400482 O\n0.169748 0.566826 0.360739 O\n0.447281 0.403296 0.354166 O\n0.555837 0.101810 0.145622 O\n0.829763 0.936944 0.142013 O\n0.171907 0.885872 0.096414 O\n0.556845 0.804199 0.095344 O\n0.942988 0.599285 0.145529 O\n0.672243 0.434805 0.146591 O\n0.337025 0.388789 0.098773 O\n0.944532 0.301453 0.096345 O\n",
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