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{
"id": "mp-759898",
"created_at": "2022-09-04T14:45:00.996721Z",
"structure_string": "Li8 Co4 C8 O24\n1.0\n9.685831 0.000000 0.000000\n0.000000 7.576597 0.000000\n0.000000 2.746090 7.444352\nLi Co C O\n8 4 8 24\ndirect\n0.630700 0.434967 0.234690 Li\n0.676751 0.077950 0.102168 Li\n0.130700 0.565033 0.765310 Li\n0.176751 0.922050 0.897832 Li\n0.866895 0.025442 0.702430 Li\n0.372654 0.282617 0.406503 Li\n0.872654 0.717383 0.593497 Li\n0.366895 0.974558 0.297570 Li\n0.387042 0.809057 0.684828 Co\n0.887042 0.190943 0.315172 Co\n0.128537 0.325198 0.183537 Co\n0.628537 0.674802 0.816463 Co\n0.393147 0.454361 0.007040 C\n0.893147 0.545639 0.992960 C\n0.989277 0.076302 0.022397 C\n0.489277 0.923698 0.977603 C\n0.503343 0.580853 0.504958 C\n0.003343 0.419147 0.495042 C\n0.121343 0.963297 0.523863 C\n0.621343 0.036703 0.476137 C\n0.334189 0.342560 0.150715 O\n0.821892 0.458449 0.135648 O\n0.025979 0.523020 0.988135 O\n0.525979 0.476980 0.011865 O\n0.321892 0.541551 0.864352 O\n0.834189 0.657440 0.849285 O\n0.877501 0.099077 0.106019 O\n0.108368 0.132196 0.059874 O\n0.483143 0.004384 0.095370 O\n0.983143 0.995616 0.904630 O\n0.608368 0.867804 0.940126 O\n0.377501 0.900923 0.893981 O\n0.603278 0.567773 0.618372 O\n0.002493 0.522082 0.593689 O\n0.401410 0.700439 0.489802 O\n0.901410 0.299561 0.510198 O\n0.502493 0.477918 0.406311 O\n0.103278 0.432227 0.381628 O\n0.173039 0.845426 0.671348 O\n0.488085 0.040017 0.499552 O\n0.701996 0.921142 0.591779 O\n0.201996 0.078858 0.408221 O\n0.988085 0.959983 0.500448 O\n0.673039 0.154574 0.328652 O\n",
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"spacegroup": 4
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{
"id": "mp-757746",
"created_at": "2022-09-04T14:44:45.328498Z",
"structure_string": "Li10 Mn2 P6 O22\n1.0\n5.377985 0.000000 0.000000\n0.844645 8.532822 0.000000\n0.220446 0.903849 9.588709\nLi Mn P O\n10 2 6 22\ndirect\n0.778209 0.663033 0.661147 Li\n0.712668 0.378190 0.166960 Li\n0.680853 0.614661 0.320373 Li\n0.828244 0.379664 0.846504 Li\n0.488722 0.995562 0.159133 Li\n0.511278 0.004438 0.840867 Li\n0.171756 0.620336 0.153496 Li\n0.319147 0.385339 0.679627 Li\n0.287332 0.621810 0.833040 Li\n0.221791 0.336967 0.338853 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.962399 0.047284 0.688531 P\n0.777618 0.702311 0.984697 P\n0.730111 0.327636 0.521704 P\n0.269889 0.672364 0.478296 P\n0.222382 0.297689 0.015303 P\n0.037601 0.952716 0.311469 P\n0.048416 0.741570 0.940354 O\n0.947549 0.184539 0.559810 O\n0.871970 0.130666 0.817794 O\n0.792633 0.600284 0.127772 O\n0.819931 0.399736 0.381035 O\n0.762191 0.016052 0.307559 O\n0.772031 0.931337 0.662299 O\n0.713663 0.432227 0.642526 O\n0.659680 0.616852 0.870955 O\n0.630295 0.864891 0.005230 O\n0.521111 0.746208 0.483656 O\n0.478889 0.253792 0.516344 O\n0.369705 0.135109 0.994770 O\n0.340320 0.383148 0.129045 O\n0.286337 0.567773 0.357474 O\n0.227969 0.068663 0.337701 O\n0.237809 0.983948 0.692441 O\n0.180069 0.600264 0.618965 O\n0.207367 0.399716 0.872228 O\n0.128030 0.869334 0.182206 O\n0.052451 0.815461 0.440190 O\n0.951584 0.258430 0.059646 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Li10 Mn2 P6 O22",
"formula_reduced": "Li5MnP3O11",
"formula_anonymous": "AB3C5D11",
"energy": -284.80128189,
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},
{
"id": "mp-19449",
"created_at": "2022-09-04T14:44:55.185374Z",
"structure_string": "Na2 V2 Cd2 O8\n1.0\n2.974634 -4.655468 0.000000\n2.974634 4.655468 0.000000\n0.000000 0.000000 7.134053\nNa V Cd O\n2 2 2 8\ndirect\n0.319051 0.680949 0.750000 Na\n0.680949 0.319051 0.250000 Na\n0.349430 0.650570 0.250000 V\n0.650570 0.349430 0.750000 V\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.779505 0.703816 0.750000 O\n0.220495 0.296184 0.250000 O\n0.703816 0.779505 0.250000 O\n0.296184 0.220495 0.750000 O\n0.241338 0.758662 0.055125 O\n0.758662 0.241338 0.555125 O\n0.241338 0.758662 0.444875 O\n0.758662 0.241338 0.944875 O\n",
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"elements": [
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],
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"density": 4.207711003597519,
"density_atomic": 0.07085407376735578,
"volume": 197.58920349404306,
"volume_molar": 8.499357114981509,
"formula_full": "Na2 V2 Cd2 O8",
"formula_reduced": "NaVCdO4",
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"updated_at": "2021-11-28T01:36:41.995000Z",
"spacegroup": 63
},
{
"id": "mp-28161",
"created_at": "2022-09-04T14:44:56.630668Z",
"structure_string": "Na12 P24 N44\n1.0\n10.191464 0.000000 0.000000\n0.000000 10.191464 0.000000\n0.000000 0.000000 10.191464\nNa P N\n12 24 44\ndirect\n0.522030 0.522030 0.522030 Na\n0.977970 0.477970 0.022030 Na\n0.022030 0.977970 0.477970 Na\n0.477970 0.022030 0.977970 Na\n0.873519 0.873519 0.873519 Na\n0.626481 0.126481 0.373519 Na\n0.373519 0.626481 0.126481 Na\n0.126481 0.373519 0.626481 Na\n0.219374 0.219374 0.219374 Na\n0.280626 0.780626 0.719374 Na\n0.719374 0.280626 0.780626 Na\n0.780626 0.719374 0.280626 Na\n0.937014 0.016091 0.174014 P\n0.674014 0.562986 0.983909 P\n0.825986 0.437014 0.483909 P\n0.562986 0.983909 0.674014 P\n0.483909 0.825986 0.437014 P\n0.983909 0.674014 0.562986 P\n0.174014 0.937014 0.016091 P\n0.016091 0.174014 0.937014 P\n0.437014 0.483909 0.825986 P\n0.062986 0.516091 0.325986 P\n0.516091 0.325986 0.062986 P\n0.325986 0.062986 0.516091 P\n0.311026 0.925637 0.266540 P\n0.811026 0.574363 0.733460 P\n0.688974 0.425637 0.233460 P\n0.574363 0.733460 0.811026 P\n0.233460 0.688974 0.425637 P\n0.733460 0.811026 0.574363 P\n0.925637 0.266540 0.311026 P\n0.266540 0.311026 0.925637 P\n0.425637 0.233460 0.688974 P\n0.074363 0.766540 0.188974 P\n0.766540 0.188974 0.074363 P\n0.188974 0.074363 0.766540 P\n0.711143 0.711143 0.711143 N\n0.878827 0.786023 0.521221 N\n0.978779 0.121173 0.286023 N\n0.121173 0.286023 0.978779 N\n0.478779 0.378827 0.713977 N\n0.021221 0.621173 0.213977 N\n0.621173 0.213977 0.021221 N\n0.213977 0.021221 0.621173 N\n0.460872 0.875070 0.287095 N\n0.960872 0.624930 0.712905 N\n0.539128 0.375070 0.212905 N\n0.624930 0.712905 0.960872 N\n0.963879 0.536121 0.463879 N\n0.536121 0.463879 0.963879 N\n0.463879 0.963879 0.536121 N\n0.036121 0.036121 0.036121 N\n0.288857 0.211143 0.788857 N\n0.211143 0.788857 0.288857 N\n0.788857 0.288857 0.211143 N\n0.378827 0.713977 0.478779 N\n0.460867 0.629076 0.772277 N\n0.786023 0.521221 0.878827 N\n0.713977 0.478779 0.378827 N\n0.521221 0.878827 0.786023 N\n0.272277 0.039133 0.370924 N\n0.370924 0.272277 0.039133 N\n0.039133 0.370924 0.272277 N\n0.212905 0.539128 0.375070 N\n0.870924 0.227723 0.960867 N\n0.960867 0.870924 0.227723 N\n0.129075 0.727723 0.539133 N\n0.629076 0.772277 0.460867 N\n0.539133 0.129075 0.727723 N\n0.772277 0.460867 0.629076 N\n0.727723 0.539133 0.129075 N\n0.227723 0.960867 0.870924 N\n0.039128 0.124930 0.787095 N\n0.787095 0.039128 0.124930 N\n0.124930 0.787095 0.039128 N\n0.375070 0.212905 0.539128 N\n0.287095 0.460872 0.875070 N\n0.875070 0.287095 0.460872 N\n0.712905 0.960872 0.624930 N\n0.286023 0.978779 0.121173 N\n",
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],
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"volume": 1058.5459726748966,
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"formula_full": "Na12 P24 N44",
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"spacegroup": 198
},
{
"id": "mp-1215740",
"created_at": "2022-09-04T14:45:01.545953Z",
"structure_string": "Zn3 In1 Ga1 O6\n1.0\n14.074523 -1.668489 0.000000\n14.074523 1.668489 0.000000\n13.876729 0.000000 2.883130\nZn In Ga O\n3 1 1 6\ndirect\n0.260970 0.260970 0.260970 Zn\n0.741115 0.741115 0.741115 Zn\n0.865727 0.865727 0.865727 Zn\n0.000896 0.000896 0.000896 In\n0.137173 0.137173 0.137173 Ga\n0.913205 0.913205 0.913205 O\n0.089752 0.089752 0.089752 O\n0.184721 0.184721 0.184721 O\n0.804268 0.804268 0.804268 O\n0.693896 0.693896 0.693896 O\n0.308279 0.308279 0.308279 O\n",
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"formula_full": "Zn3 In1 Ga1 O6",
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{
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"structure_string": "Sr8 Ge4\n1.0\n5.196328 0.000000 0.000000\n0.000000 8.189331 0.000000\n0.000000 0.000000 9.678237\nSr Ge\n8 4\ndirect\n0.750000 0.349235 0.078098 Sr\n0.250000 0.650765 0.921902 Sr\n0.750000 0.849235 0.421902 Sr\n0.250000 0.150765 0.578098 Sr\n0.250000 0.018362 0.173581 Sr\n0.750000 0.981638 0.826419 Sr\n0.250000 0.518362 0.326419 Sr\n0.750000 0.481638 0.673581 Sr\n0.250000 0.752207 0.601970 Ge\n0.750000 0.247793 0.398030 Ge\n0.250000 0.252207 0.898030 Ge\n0.750000 0.747793 0.101970 Ge\n",
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{
"id": "mp-1516589",
"created_at": "2022-09-04T14:44:56.640322Z",
"structure_string": "K1 La1 In1 Sb1 O6\n1.0\n0.000000 -4.111320 -4.111320\n4.111320 -0.000000 -4.111320\n4.111320 -4.111320 -0.000000\nK La In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n-0.000000 0.000000 -0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741165 0.258835 0.258835 O\n0.258835 0.741165 0.741165 O\n0.741165 0.258835 0.741165 O\n0.258835 0.741165 0.258835 O\n0.741165 0.741165 0.258835 O\n0.258835 0.258835 0.741165 O\n",
"nsites": 10,
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"density": 6.100107681901296,
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"formula_full": "K1 La1 In1 Sb1 O6",
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{
"id": "mp-780728",
"created_at": "2022-09-04T14:44:42.932599Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.638836 0.000000 0.000000\n0.000000 5.898337 0.000000\n0.000000 0.000000 10.183705\nLi Mn F\n4 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.033858 0.750000 0.240289 Mn\n0.533858 0.250000 0.259711 Mn\n0.466142 0.750000 0.740289 Mn\n0.966142 0.250000 0.759711 Mn\n0.255997 0.750000 0.089696 F\n0.767890 0.501683 0.170413 F\n0.767890 0.998317 0.170413 F\n0.330199 0.250000 0.102337 F\n0.830199 0.750000 0.397663 F\n0.267890 0.001683 0.329587 F\n0.267890 0.498317 0.329587 F\n0.755997 0.250000 0.410304 F\n0.244003 0.750000 0.589696 F\n0.732110 0.501683 0.670413 F\n0.732110 0.998317 0.670413 F\n0.169801 0.250000 0.602337 F\n0.669801 0.750000 0.897663 F\n0.232110 0.001683 0.829587 F\n0.232110 0.498317 0.829587 F\n0.744003 0.250000 0.910304 F\n",
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"formula_full": "Li4 Mn4 F16",
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{
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"nsites": 150,
"nelements": 2,
"elements": [
"Dy",
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],
"chemical_system": "Dy-Mg",
"density": 1.8092985804407122,
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"volume": 3472.831165785372,
"volume_molar": 13.942585410716271,
"formula_full": "Dy1 Mg149",
"formula_reduced": "DyMg149",
"formula_anonymous": "AB149",
"energy": -246.89470374,
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"band_gap": 0.2667000000000001,
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"updated_at": "2021-11-28T01:36:41.203000Z",
"spacegroup": 187
},
{
"id": "mp-771326",
"created_at": "2022-09-04T14:44:43.636889Z",
"structure_string": "Nb1 Fe5 P6 O24\n1.0\n7.397418 -4.358875 0.000000\n7.397418 4.358875 0.000000\n4.828982 0.000000 7.099473\nNb Fe P O\n1 5 6 24\ndirect\n0.857835 0.857835 0.857835 Nb\n0.004435 0.004435 0.004435 Fe\n0.356823 0.356823 0.356823 Fe\n0.500755 0.500755 0.500755 Fe\n0.145376 0.145376 0.145376 Fe\n0.642810 0.642810 0.642810 Fe\n0.746776 0.045192 0.450713 P\n0.045192 0.450713 0.746776 P\n0.450713 0.746776 0.045192 P\n0.538327 0.255621 0.956728 P\n0.956728 0.538327 0.255621 P\n0.255621 0.956728 0.538327 P\n0.888597 0.496748 0.681052 O\n0.496748 0.681052 0.888597 O\n0.681052 0.888597 0.496748 O\n0.909213 0.060278 0.260208 O\n0.818073 0.992613 0.614847 O\n0.591724 0.239891 0.445860 O\n0.060278 0.260208 0.909213 O\n0.239891 0.445860 0.591724 O\n0.389487 0.180475 0.997994 O\n0.445860 0.591724 0.239891 O\n0.739412 0.093116 0.937095 O\n0.997994 0.389487 0.180475 O\n0.992613 0.614847 0.818073 O\n0.260208 0.909213 0.060278 O\n0.558236 0.409748 0.759704 O\n0.614847 0.818073 0.992613 O\n0.759704 0.558236 0.409748 O\n0.937095 0.739412 0.093116 O\n0.409748 0.759704 0.558236 O\n0.180475 0.997994 0.389487 O\n0.093116 0.937095 0.739412 O\n0.315365 0.113330 0.505542 O\n0.505542 0.315365 0.113330 O\n0.113330 0.505542 0.315365 O\n",
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"elements": [
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"formula_full": "Nb1 Fe5 P6 O24",
"formula_reduced": "NbFe5(PO4)6",
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"updated_at": "2021-11-28T01:36:43.567000Z",
"spacegroup": 146
},
{
"id": "mp-1517801",
"created_at": "2022-09-04T14:44:44.398761Z",
"structure_string": "K1 Sr1 Sb1 W1 O6\n1.0\n-0.000000 -4.218984 -4.218984\n4.218984 -0.000000 -4.218984\n4.218984 -4.218984 0.000000\nK Sr Sb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.731716 0.268284 0.268284 O\n0.268284 0.731716 0.731716 O\n0.731716 0.268284 0.731716 O\n0.268284 0.731716 0.268284 O\n0.731716 0.731716 0.268284 O\n0.268284 0.268284 0.731716 O\n",
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],
"chemical_system": "K-O-Sb-Sr-W",
"density": 5.8410128474735865,
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"volume": 150.19436212822438,
"volume_molar": 9.044915900945803,
"formula_full": "K1 Sr1 Sb1 W1 O6",
"formula_reduced": "KSrSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.28686249,
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"spacegroup": 216
},
{
"id": "mp-3019",
"created_at": "2022-09-04T14:44:56.665601Z",
"structure_string": "Tl8 Sn2 Te6\n1.0\n-4.470410 4.470410 6.681935\n4.470410 -4.470410 6.681935\n4.470410 4.470410 -6.681935\nTl Sn Te\n8 2 6\ndirect\n0.487220 0.987220 0.791225 Tl\n0.512780 0.012780 0.208775 Tl\n0.987220 0.195994 0.500000 Tl\n0.695994 0.487220 0.500000 Tl\n0.012780 0.804006 0.500000 Tl\n0.304006 0.512780 0.500000 Tl\n0.804006 0.304006 0.791225 Tl\n0.195994 0.695994 0.208775 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.834013 0.334013 0.168025 Te\n0.665987 0.834013 0.500000 Te\n0.334013 0.165987 0.500000 Te\n0.750000 0.750000 0.000000 Te\n0.250000 0.250000 0.000000 Te\n0.165987 0.665987 0.831975 Te\n",
"nsites": 16,
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"elements": [
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"Sn",
"Te"
],
"chemical_system": "Sn-Te-Tl",
"density": 8.201270997748402,
"density_atomic": 0.029954566083303026,
"volume": 534.1422725171292,
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"formula_full": "Tl8 Sn2 Te6",
"formula_reduced": "Tl4SnTe3",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:36:47.513000Z",
"spacegroup": 140
}
]
}