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{
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{
"id": "mp-1247089",
"created_at": "2022-09-04T14:48:25.942075Z",
"structure_string": "Mg2 Mn2 W2 S8\n1.0\n5.951095 -0.002213 3.431785\n1.839552 6.140431 3.677111\n-0.298034 0.090449 7.378917\nMg Mn W S\n2 2 2 8\ndirect\n0.861784 0.886935 0.885784 Mg\n0.104437 0.147151 0.146214 Mg\n0.511636 0.497813 0.978689 Mn\n0.512699 0.976869 0.497156 Mn\n0.450159 0.501355 0.501166 W\n0.047846 0.501243 0.501039 W\n0.770874 0.725865 0.726086 S\n0.261478 0.228831 0.748655 S\n0.261265 0.749033 0.228879 S\n0.694093 0.275159 0.275970 S\n0.745906 0.289554 0.718940 S\n0.275478 0.726348 0.726590 S\n0.255889 0.275335 0.276005 S\n0.746462 0.718504 0.288828 S\n",
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"formula_full": "Mg2 Mn2 W2 S8",
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},
{
"id": "mp-1206409",
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"structure_string": "K1 Fe2 P2\n1.0\n-1.903145 1.903145 6.298798\n1.903145 -1.903145 6.298798\n1.903145 1.903145 -6.298798\nK Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.335727 0.335727 0.000000 P\n0.664273 0.664273 0.000000 P\n",
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"volume": 91.25600006586596,
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"formula_full": "K1 Fe2 P2",
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"updated_at": "2021-11-28T01:39:45.977000Z",
"spacegroup": 139
},
{
"id": "mp-761683",
"created_at": "2022-09-04T14:48:24.105497Z",
"structure_string": "Na8 Ti2 O8\n1.0\n4.343136 -4.409190 0.000000\n4.343136 4.409190 0.000000\n0.000000 0.000000 6.793329\nNa Ti O\n8 2 8\ndirect\n0.836400 0.163600 0.500000 Na\n0.836400 0.163600 0.000000 Na\n0.865520 0.559983 0.250000 Na\n0.440017 0.134480 0.750000 Na\n0.134480 0.440017 0.750000 Na\n0.559983 0.865520 0.250000 Na\n0.163600 0.836400 0.000000 Na\n0.163600 0.836400 0.500000 Na\n0.669173 0.669173 0.750000 Ti\n0.330827 0.330827 0.250000 Ti\n0.620151 0.264741 0.250000 O\n0.735259 0.379849 0.750000 O\n0.791960 0.791960 0.974182 O\n0.208040 0.208040 0.474182 O\n0.208040 0.208040 0.025818 O\n0.791960 0.791960 0.525818 O\n0.379849 0.735259 0.750000 O\n0.264741 0.620151 0.250000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.6017097176749893,
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"volume": 260.1805852947237,
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"formula_full": "Na8 Ti2 O8",
"formula_reduced": "Na4TiO4",
"formula_anonymous": "AB4C4",
"energy": -108.85596264,
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"spacegroup": 63
},
{
"id": "mp-1110664",
"created_at": "2022-09-04T14:48:29.518766Z",
"structure_string": "Rb2 Na1 Ce1 F6\n1.0\n0.000000 4.611189 4.611189\n4.611189 0.000000 4.611189\n4.611189 4.611189 0.000000\nRb Na Ce F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.751469 0.248531 0.248531 F\n0.248531 0.248531 0.751469 F\n0.248531 0.751469 0.751469 F\n0.248531 0.751469 0.248531 F\n0.751469 0.248531 0.751469 F\n0.751469 0.751469 0.248531 F\n",
"nsites": 10,
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"volume": 196.09601358828476,
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"formula_full": "Rb2 Na1 Ce1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -55.69852987,
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"updated_at": "2021-11-28T01:39:46.010000Z",
"spacegroup": 225
},
{
"id": "mp-1520929",
"created_at": "2022-09-04T14:48:29.996173Z",
"structure_string": "Nd1 Eu1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.049522 -4.049522\n4.049522 -0.000000 -4.049522\n4.049522 -4.049522 0.000000\nNd Eu Hf Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 -0.000000 -0.000000 Fe\n0.752683 0.247317 0.247317 O\n0.247317 0.752683 0.752683 O\n0.752683 0.247317 0.752683 O\n0.247317 0.752683 0.247317 O\n0.752683 0.752683 0.247317 O\n0.247317 0.247317 0.752683 O\n",
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"elements": [
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"Hf",
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],
"chemical_system": "Eu-Fe-Hf-Nd-O",
"density": 7.833481356713701,
"density_atomic": 0.07529371333182683,
"volume": 132.81321318194273,
"volume_molar": 7.9981986456954655,
"formula_full": "Nd1 Eu1 Hf1 Fe1 O6",
"formula_reduced": "NdEuHfFeO6",
"formula_anonymous": "ABCDE6",
"energy": -94.53573129999998,
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"updated_at": "2021-11-28T01:39:46.023000Z",
"spacegroup": 216
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{
"id": "mp-774456",
"created_at": "2022-09-04T14:48:30.228681Z",
"structure_string": "In4 H44 S8 O52\n1.0\n10.897196 0.000000 0.000000\n0.000000 9.282178 0.000000\n0.000000 1.740826 10.387905\nIn H S O\n4 44 8 52\ndirect\n0.637321 0.406485 0.208805 In\n0.862679 0.906485 0.208805 In\n0.137321 0.093515 0.791195 In\n0.362679 0.593515 0.791195 In\n0.677238 0.104549 0.088492 H\n0.869752 0.435715 0.095071 H\n0.822762 0.604549 0.088492 H\n0.309571 0.407208 0.144492 H\n0.209973 0.037539 0.248999 H\n0.630248 0.935715 0.095071 H\n0.190429 0.907208 0.144492 H\n0.177271 0.418474 0.222868 H\n0.290027 0.537539 0.248999 H\n0.480287 0.177685 0.323634 H\n0.081698 0.156622 0.343057 H\n0.976543 0.425126 0.346396 H\n0.322729 0.918474 0.222868 H\n0.213968 0.175465 0.393106 H\n0.019713 0.677685 0.323634 H\n0.472512 0.303399 0.409473 H\n0.418302 0.656622 0.343057 H\n0.096502 0.452554 0.418313 H\n0.523457 0.925126 0.346396 H\n0.286032 0.675465 0.393106 H\n0.027488 0.803399 0.409473 H\n0.403498 0.952554 0.418313 H\n0.596502 0.047446 0.581687 H\n0.972512 0.196601 0.590527 H\n0.713968 0.324535 0.606894 H\n0.476543 0.074874 0.653604 H\n0.903498 0.547446 0.581687 H\n0.581698 0.343378 0.656943 H\n0.527488 0.696601 0.590527 H\n0.980287 0.322315 0.676366 H\n0.786032 0.824535 0.606894 H\n0.677271 0.081526 0.777132 H\n0.023457 0.574874 0.653604 H\n0.918302 0.843378 0.656943 H\n0.519713 0.822315 0.676366 H\n0.709973 0.462461 0.751001 H\n0.822729 0.581526 0.777132 H\n0.809571 0.092792 0.855508 H\n0.369752 0.064285 0.904929 H\n0.790027 0.962461 0.751001 H\n0.690429 0.592792 0.855508 H\n0.177238 0.395451 0.911508 H\n0.130248 0.564285 0.904929 H\n0.322762 0.895451 0.911508 H\n0.980793 0.208236 0.025642 S\n0.519207 0.708236 0.025642 S\n0.809026 0.146875 0.398394 S\n0.690974 0.646875 0.398394 S\n0.309026 0.353125 0.601606 S\n0.190974 0.853125 0.601606 S\n0.480793 0.291764 0.974358 S\n0.019207 0.791764 0.974358 S\n0.371175 0.300878 0.052758 O\n0.596825 0.282232 0.056852 O\n0.994533 0.071513 0.126244 O\n0.983650 0.337120 0.089566 O\n0.128825 0.800878 0.052758 O\n0.798030 0.500907 0.108853 O\n0.903175 0.782232 0.056852 O\n0.505467 0.571513 0.126244 O\n0.516350 0.837120 0.089566 O\n0.251546 0.470072 0.187194 O\n0.701970 0.000907 0.108853 O\n0.762326 0.221354 0.270311 O\n0.456614 0.995634 0.345623 O\n0.168838 0.150939 0.319101 O\n0.248454 0.970072 0.187194 O\n0.483512 0.287065 0.319279 O\n0.737674 0.721354 0.270311 O\n0.043386 0.495634 0.345623 O\n0.331162 0.650939 0.319101 O\n0.930930 0.209571 0.424507 O\n0.016488 0.787065 0.319279 O\n0.674050 0.487492 0.386898 O\n0.722147 0.157245 0.502685 O\n0.569070 0.709571 0.424507 O\n0.825950 0.987492 0.386898 O\n0.222147 0.342755 0.497315 O\n0.777853 0.657245 0.502685 O\n0.174050 0.012508 0.613102 O\n0.430930 0.290429 0.575493 O\n0.277853 0.842755 0.497315 O\n0.325950 0.512508 0.613102 O\n0.983512 0.212935 0.680721 O\n0.069070 0.790429 0.575493 O\n0.668838 0.349061 0.680899 O\n0.956614 0.504366 0.654377 O\n0.262326 0.278646 0.729689 O\n0.516488 0.712935 0.680721 O\n0.751546 0.029928 0.812806 O\n0.831162 0.849061 0.680899 O\n0.543386 0.004366 0.654377 O\n0.237674 0.778646 0.729689 O\n0.298030 0.999093 0.891147 O\n0.748454 0.529928 0.812806 O\n0.483650 0.162880 0.910434 O\n0.494533 0.428487 0.873756 O\n0.096825 0.217768 0.943148 O\n0.201970 0.499093 0.891147 O\n0.871175 0.199122 0.947242 O\n0.016350 0.662880 0.910434 O\n0.005467 0.928487 0.873756 O\n0.403175 0.717768 0.943148 O\n0.628825 0.699122 0.947242 O\n",
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"formula_full": "In4 H44 S8 O52",
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{
"id": "mp-1187175",
"created_at": "2022-09-04T14:48:25.760970Z",
"structure_string": "Sr1 Ca1 Eu2\n1.0\n0.000000 4.485797 4.485797\n4.485797 0.000000 4.485797\n4.485797 4.485797 0.000000\nSr Ca Eu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n",
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"formula_full": "Sr1 Ca1 Eu2",
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{
"id": "mp-1211455",
"created_at": "2022-09-04T14:48:29.659517Z",
"structure_string": "K2 Gd2 Mo4 O16\n1.0\n5.260043 5.424421 0.000000\n-5.260043 5.424421 0.000000\n0.000000 5.175761 5.886931\nK Gd Mo O\n2 2 4 16\ndirect\n0.200196 0.799804 0.750000 K\n0.799804 0.200196 0.250000 K\n0.770622 0.229378 0.750000 Gd\n0.229378 0.770622 0.250000 Gd\n0.694254 0.697189 0.760753 Mo\n0.305746 0.302811 0.239247 Mo\n0.302811 0.305746 0.739247 Mo\n0.697189 0.694254 0.260753 Mo\n0.613706 0.767750 0.561885 O\n0.386294 0.232250 0.438115 O\n0.232250 0.386294 0.938115 O\n0.767750 0.613706 0.061885 O\n0.383413 0.069224 0.873226 O\n0.616587 0.930776 0.126774 O\n0.930776 0.616587 0.626774 O\n0.069224 0.383413 0.373226 O\n0.584172 0.367912 0.971964 O\n0.415828 0.632088 0.028036 O\n0.632088 0.415828 0.528036 O\n0.367912 0.584172 0.471964 O\n0.793724 0.951338 0.690650 O\n0.206276 0.048662 0.309350 O\n0.048662 0.206276 0.809350 O\n0.951338 0.793724 0.190650 O\n",
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{
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"created_at": "2022-09-04T14:48:23.156192Z",
"structure_string": "Ce6 Zr2 Sb10\n1.0\n4.706104 -8.151211 0.000000\n4.706104 8.151211 0.000000\n0.000000 0.000000 6.327280\nCe Zr Sb\n6 2 10\ndirect\n0.617416 0.000000 0.250000 Ce\n0.382584 0.000000 0.750000 Ce\n0.000000 0.617416 0.250000 Ce\n0.000000 0.382584 0.750000 Ce\n0.382584 0.382584 0.250000 Ce\n0.617416 0.617416 0.750000 Ce\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.267401 0.000000 0.250000 Sb\n0.732599 0.000000 0.750000 Sb\n0.000000 0.267401 0.250000 Sb\n0.000000 0.732599 0.750000 Sb\n0.732599 0.732599 0.250000 Sb\n0.267401 0.267401 0.750000 Sb\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n",
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"formula_full": "Ce6 Zr2 Sb10",
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{
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