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{
"id": "mp-1209021",
"created_at": "2022-09-04T14:43:13.463967Z",
"structure_string": "Sr12 Tm8 Ge12 O48\n1.0\n-6.582140 6.582140 6.582140\n6.582140 -6.582140 6.582140\n6.582140 6.582140 -6.582140\nSr Tm Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.489160 0.381105 0.293216 O\n0.510840 0.618895 0.706784 O\n0.587889 0.195944 0.206784 O\n0.912111 0.118895 0.608055 O\n0.293216 0.489160 0.381105 O\n0.304056 0.912111 0.293216 O\n0.412111 0.804056 0.793216 O\n0.087889 0.881105 0.391945 O\n0.706784 0.510840 0.618895 O\n0.695944 0.087889 0.706784 O\n0.010840 0.304056 0.891945 O\n0.206784 0.587889 0.195944 O\n0.118895 0.010840 0.206784 O\n0.989160 0.695944 0.108055 O\n0.793216 0.412111 0.804056 O\n0.881105 0.989160 0.793216 O\n0.608055 0.912111 0.118895 O\n0.195944 0.489160 0.608055 O\n0.391945 0.087889 0.881105 O\n0.804056 0.510840 0.391945 O\n0.891945 0.010840 0.304056 O\n0.381105 0.587889 0.891945 O\n0.108055 0.989160 0.695944 O\n0.618895 0.412111 0.108055 O\n0.381105 0.293216 0.489160 O\n0.587889 0.891945 0.381105 O\n0.618895 0.706784 0.510840 O\n0.412111 0.108055 0.618895 O\n0.118895 0.608055 0.912111 O\n0.010840 0.206784 0.118895 O\n0.881105 0.391945 0.087889 O\n0.989160 0.793216 0.881105 O\n0.304056 0.891945 0.010840 O\n0.912111 0.293216 0.304056 O\n0.695944 0.108055 0.989160 O\n0.087889 0.706784 0.695944 O\n0.195944 0.206784 0.587889 O\n0.489160 0.608055 0.195944 O\n0.804056 0.793216 0.412111 O\n0.510840 0.391945 0.804056 O\n0.293216 0.304056 0.912111 O\n0.706784 0.695944 0.087889 O\n0.206784 0.118895 0.010840 O\n0.793216 0.881105 0.989160 O\n0.891945 0.381105 0.587889 O\n0.108055 0.618895 0.412111 O\n0.608055 0.195944 0.489160 O\n0.391945 0.804056 0.510840 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"Tm",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sr-Tm",
"density": 5.8849768499604185,
"density_atomic": 0.07013400655091112,
"volume": 1140.6734611964173,
"volume_molar": 8.58662018065153,
"formula_full": "Sr12 Tm8 Ge12 O48",
"formula_reduced": "Sr3Tm2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -596.61764539,
"energy_per_atom": -7.457720567375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -563.64164539,
"band_gap": 3.1627,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0271657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.220000Z",
"spacegroup": 230
},
{
"id": "mp-27122",
"created_at": "2022-09-04T14:43:13.466446Z",
"structure_string": "Li4 Sn8 P12 O48\n1.0\n8.529896 -0.006822 0.036523\n4.283287 7.720453 2.457722\n0.002629 0.004639 14.709082\nLi Sn P O\n4 8 12 48\ndirect\n0.724228 0.874023 0.655993 Li\n0.817124 0.123285 0.121594 Li\n0.182876 0.876715 0.878406 Li\n0.275772 0.125976 0.344007 Li\n0.787281 0.432077 0.929304 Sn\n0.717327 0.564496 0.570792 Sn\n0.523523 0.947254 0.175038 Sn\n0.972331 0.044172 0.329169 Sn\n0.027669 0.955828 0.670831 Sn\n0.476477 0.052746 0.824962 Sn\n0.282673 0.435504 0.429208 Sn\n0.212719 0.567923 0.070696 Sn\n0.982635 0.746248 0.521929 P\n0.977356 0.753028 0.228111 P\n0.910078 0.752375 0.872364 P\n0.482951 0.747324 0.732276 P\n0.480212 0.749216 0.017854 P\n0.416130 0.752764 0.376380 P\n0.583870 0.247236 0.623620 P\n0.519788 0.250784 0.982146 P\n0.517049 0.252675 0.267724 P\n0.089922 0.247625 0.127636 P\n0.022644 0.246972 0.771889 P\n0.017365 0.253752 0.478071 P\n0.901323 0.885924 0.423466 O\n0.935582 0.803504 0.765233 O\n0.916078 0.576234 0.896736 O\n0.823485 0.731689 0.569118 O\n0.735780 0.893628 0.892295 O\n0.782458 0.796967 0.241255 O\n0.987075 0.266595 0.871909 O\n0.895612 0.412325 0.693617 O\n0.882791 0.430508 0.487360 O\n0.931649 0.264271 0.065279 O\n0.995962 0.088083 0.770831 O\n0.924190 0.202547 0.412389 O\n0.532651 0.890846 0.735793 O\n0.564701 0.805959 0.083170 O\n0.566850 0.734693 0.443207 O\n0.624809 0.574007 0.010355 O\n0.598026 0.577497 0.810826 O\n0.516344 0.724477 0.632911 O\n0.449808 0.793391 0.271800 O\n0.399451 0.888084 0.916561 O\n0.685220 0.263689 0.947207 O\n0.715979 0.194418 0.252803 O\n0.599926 0.411606 0.597472 O\n0.758437 0.087639 0.611688 O\n0.241563 0.912361 0.388312 O\n0.400074 0.588394 0.402528 O\n0.284021 0.805582 0.747197 O\n0.314780 0.736311 0.052793 O\n0.600549 0.111916 0.083439 O\n0.550192 0.206609 0.728200 O\n0.483656 0.275523 0.367089 O\n0.401974 0.422503 0.189174 O\n0.375191 0.425993 0.989645 O\n0.433150 0.265307 0.556793 O\n0.435299 0.194041 0.916830 O\n0.467349 0.109154 0.264207 O\n0.075810 0.797453 0.587611 O\n0.004038 0.911917 0.229169 O\n0.068351 0.735729 0.934721 O\n0.117209 0.569492 0.512640 O\n0.104388 0.587675 0.306383 O\n0.012925 0.733405 0.128091 O\n0.217542 0.203033 0.758745 O\n0.264220 0.106372 0.107705 O\n0.176515 0.268311 0.430882 O\n0.083922 0.423766 0.103264 O\n0.064418 0.196496 0.234767 O\n0.098677 0.114076 0.576534 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.6280177599526824,
"density_atomic": 0.07430385746133068,
"volume": 968.9941069004439,
"volume_molar": 8.104748482451335,
"formula_full": "Li4 Sn8 P12 O48",
"formula_reduced": "LiSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -524.0428631699999,
"energy_per_atom": -7.278373099583332,
"energy_above_hull": null,
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"band_gap": 3.4473000000000003,
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"total_magnetization": 0.001424,
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"updated_at": "2021-11-28T01:36:06.053000Z",
"spacegroup": 2
},
{
"id": "mp-1095252",
"created_at": "2022-09-04T14:43:13.475696Z",
"structure_string": "Sr2 Fe4 Se4 O2\n1.0\n-4.111316 -0.009309 0.000199\n0.002808 -0.005203 -6.706862\n-0.022458 -9.985357 -0.008297\nSr Fe Se O\n2 4 4 2\ndirect\n0.501461 0.998339 0.498806 Sr\n0.000149 0.001132 0.999985 Sr\n0.499265 0.373262 0.163675 Fe\n0.000819 0.629111 0.664997 Fe\n0.495164 0.369140 0.834937 Fe\n0.995216 0.627922 0.336833 Fe\n0.500703 0.747578 0.801745 Se\n0.500440 0.749130 0.200265 Se\n0.999046 0.251771 0.300063 Se\n0.002254 0.251951 0.698005 Se\n0.502529 0.218832 0.000206 O\n0.002956 0.781831 0.500482 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Fe",
"Se",
"O"
],
"chemical_system": "Fe-O-Se-Sr",
"density": 4.501876897815005,
"density_atomic": 0.04358328101516609,
"volume": 275.33493854728937,
"volume_molar": 13.817547967314386,
"formula_full": "Sr2 Fe4 Se4 O2",
"formula_reduced": "SrFe2Se2O",
"formula_anonymous": "ABC2D2",
"energy": -77.96184878,
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"is_magnetic": true,
"total_magnetization": 2.94e-05,
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"updated_at": "2021-11-28T01:36:06.532000Z",
"spacegroup": 59
},
{
"id": "mp-1213542",
"created_at": "2022-09-04T14:43:13.483348Z",
"structure_string": "Na64 Zn44 Sn64\n1.0\n16.143664 -0.000000 0.000000\n8.071832 -14.149787 9.592747\n8.071832 -14.149787 -9.592747\nNa Zn Sn\n64 44 64\ndirect\n0.440223 0.037039 0.737383 Na\n0.559777 0.962961 0.262617 Na\n0.559777 0.262617 0.962961 Na\n0.785355 0.237383 0.537039 Na\n0.440223 0.737383 0.037039 Na\n0.214645 0.762617 0.462961 Na\n0.214645 0.462961 0.762617 Na\n0.785355 0.537039 0.237383 Na\n0.743297 0.558881 0.558881 Na\n0.256703 0.441119 0.441119 Na\n0.138941 0.058881 0.058881 Na\n0.861059 0.941119 0.941119 Na\n0.145753 0.869913 0.869913 Na\n0.854247 0.130087 0.130087 Na\n0.114421 0.369913 0.369913 Na\n0.885579 0.630087 0.630087 Na\n0.157714 0.240416 0.601592 Na\n0.842286 0.759584 0.398408 Na\n0.842286 0.398408 0.759584 Na\n0.000278 0.101592 0.740416 Na\n0.157714 0.601592 0.240416 Na\n0.999722 0.898408 0.259584 Na\n0.999722 0.259584 0.898408 Na\n0.000278 0.740416 0.101592 Na\n0.336743 0.767034 0.576303 Na\n0.663257 0.232965 0.423697 Na\n0.663257 0.423697 0.232965 Na\n0.319919 0.076303 0.267035 Na\n0.336743 0.576303 0.767034 Na\n0.680081 0.923697 0.732966 Na\n0.680081 0.732966 0.923697 Na\n0.319919 0.267035 0.076303 Na\n0.585377 0.760609 0.446305 Na\n0.414623 0.239391 0.553695 Na\n0.414623 0.553695 0.239391 Na\n0.207709 0.946305 0.260609 Na\n0.585377 0.446305 0.760609 Na\n0.792291 0.053695 0.739391 Na\n0.792291 0.739391 0.053695 Na\n0.207709 0.260609 0.946305 Na\n0.214419 0.942791 0.638124 Na\n0.785581 0.057209 0.361876 Na\n0.785581 0.361876 0.057209 Na\n0.204667 0.138124 0.442791 Na\n0.214419 0.638124 0.942791 Na\n0.795333 0.861876 0.557209 Na\n0.795333 0.557209 0.861876 Na\n0.204667 0.442791 0.138124 Na\n0.394557 0.250000 0.750000 Na\n0.605443 0.750000 0.250000 Na\n0.605443 0.250000 0.750000 Na\n0.394557 0.750000 0.250000 Na\n0.301922 0.921277 0.921277 Na\n0.698078 0.078723 0.078723 Na\n0.855524 0.421277 0.421277 Na\n0.144476 0.578723 0.578723 Na\n0.393439 0.051178 0.557146 Na\n0.606561 0.948822 0.442854 Na\n0.606561 0.442854 0.948822 Na\n0.998237 0.057146 0.551178 Na\n0.393439 0.557146 0.051178 Na\n0.001763 0.942854 0.448822 Na\n0.001763 0.448822 0.942854 Na\n0.998237 0.551178 0.057146 Na\n0.374010 0.895914 0.741080 Zn\n0.625990 0.104086 0.258920 Zn\n0.625990 0.258920 0.104086 Zn\n0.988997 0.241080 0.395914 Zn\n0.374010 0.741080 0.895914 Zn\n0.011003 0.758920 0.604086 Zn\n0.011003 0.604086 0.758920 Zn\n0.988997 0.395914 0.241080 Zn\n0.497669 0.917556 0.917556 Zn\n0.502331 0.082444 0.082444 Zn\n0.667219 0.417556 0.417556 Zn\n0.332781 0.582444 0.582444 Zn\n0.674488 0.741932 0.741932 Zn\n0.325512 0.258068 0.258068 Zn\n0.841648 0.241932 0.241932 Zn\n0.158352 0.758068 0.758068 Zn\n0.509318 0.670873 0.670873 Zn\n0.490682 0.329127 0.329127 Zn\n0.148937 0.170873 0.170873 Zn\n0.851063 0.829127 0.829127 Zn\n0.555761 0.892739 0.648225 Zn\n0.444239 0.107261 0.351775 Zn\n0.444239 0.351775 0.107261 Zn\n0.903276 0.148225 0.392739 Zn\n0.555761 0.648225 0.892739 Zn\n0.096724 0.851775 0.607261 Zn\n0.096724 0.607261 0.851775 Zn\n0.903276 0.392739 0.148225 Zn\n0.454872 0.848424 0.606210 Zn\n0.545128 0.151576 0.393790 Zn\n0.545128 0.393790 0.151576 Zn\n0.090494 0.106210 0.348424 Zn\n0.454872 0.606210 0.848424 Zn\n0.909506 0.893790 0.651576 Zn\n0.909506 0.651576 0.893790 Zn\n0.090494 0.348424 0.106210 Zn\n0.358436 0.063698 0.922342 Zn\n0.641564 0.936302 0.077658 Zn\n0.641564 0.077658 0.936302 Zn\n0.655525 0.422342 0.563698 Zn\n0.358436 0.922342 0.063698 Zn\n0.344475 0.577658 0.436302 Zn\n0.344475 0.436302 0.577658 Zn\n0.655525 0.563698 0.422342 Zn\n0.102910 0.055957 0.897361 Sn\n0.897090 0.944043 0.102639 Sn\n0.897090 0.102639 0.944043 Sn\n0.943772 0.397361 0.555957 Sn\n0.102910 0.897361 0.055957 Sn\n0.056228 0.602639 0.444043 Sn\n0.056228 0.444043 0.602639 Sn\n0.943772 0.555957 0.397361 Sn\n0.392125 0.954721 0.455151 Sn\n0.607875 0.045279 0.544849 Sn\n0.607875 0.544849 0.045279 Sn\n0.198002 0.955151 0.454721 Sn\n0.392125 0.455151 0.954721 Sn\n0.801998 0.044849 0.545279 Sn\n0.801998 0.545279 0.044849 Sn\n0.198002 0.454721 0.955151 Sn\n0.388436 0.861564 0.361564 Sn\n0.611564 0.138436 0.638436 Sn\n0.611564 0.638436 0.138436 Sn\n0.388436 0.361564 0.861564 Sn\n0.451373 0.673659 0.432857 Sn\n0.548627 0.326341 0.567143 Sn\n0.548627 0.567143 0.326341 Sn\n0.442111 0.932857 0.173659 Sn\n0.451373 0.432857 0.673659 Sn\n0.557889 0.067143 0.826341 Sn\n0.557889 0.826341 0.067143 Sn\n0.442111 0.173659 0.932857 Sn\n0.509963 0.829496 0.829496 Sn\n0.490037 0.170504 0.170504 Sn\n0.831045 0.329496 0.329496 Sn\n0.168955 0.670504 0.670504 Sn\n0.522387 0.582755 0.582755 Sn\n0.477613 0.417245 0.417245 Sn\n0.312103 0.082755 0.082755 Sn\n0.687897 0.917245 0.917245 Sn\n0.336481 0.755896 0.755896 Sn\n0.663519 0.244104 0.244104 Sn\n0.151727 0.255896 0.255896 Sn\n0.848273 0.744104 0.744104 Sn\n0.235479 0.157474 0.815548 Sn\n0.764521 0.842526 0.184452 Sn\n0.764521 0.184452 0.842526 Sn\n0.791499 0.315548 0.657474 Sn\n0.235479 0.815548 0.157474 Sn\n0.208501 0.684452 0.342526 Sn\n0.208501 0.342526 0.684452 Sn\n0.791499 0.657474 0.315548 Sn\n0.232972 0.050036 0.730563 Sn\n0.767028 0.949964 0.269437 Sn\n0.767028 0.269437 0.949964 Sn\n0.986430 0.230563 0.550036 Sn\n0.232972 0.730563 0.050036 Sn\n0.013570 0.769437 0.449964 Sn\n0.013570 0.449964 0.769437 Sn\n0.986430 0.550036 0.230563 Sn\n0.656631 0.752167 0.590136 Sn\n0.343369 0.247833 0.409864 Sn\n0.343369 0.409864 0.247833 Sn\n0.001067 0.090136 0.252167 Sn\n0.656631 0.590136 0.752167 Sn\n0.998933 0.909864 0.747833 Sn\n0.998933 0.747833 0.909864 Sn\n0.001067 0.252167 0.090136 Sn\n",
"nsites": 172,
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"elements": [
"Na",
"Zn",
"Sn"
],
"chemical_system": "Na-Sn-Zn",
"density": 4.526630132273385,
"density_atomic": 0.03924672736292487,
"volume": 4382.53101741377,
"volume_molar": 15.34431318135566,
"formula_full": "Na64 Zn44 Sn64",
"formula_reduced": "Na16Zn11Sn16",
"formula_anonymous": "A11B16C16",
"energy": -423.5226022599999,
"energy_per_atom": -2.4623407108139532,
"energy_above_hull": null,
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"energy_uncorrected": -423.5226022599999,
"band_gap": 0.0396999999999994,
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"updated_at": "2021-11-28T01:36:04.807000Z",
"spacegroup": 72
},
{
"id": "mp-1105202",
"created_at": "2022-09-04T14:43:13.725189Z",
"structure_string": "Ba4 In2 Bi2 Se10\n1.0\n2.189534 -9.727676 0.000000\n2.189534 9.727676 0.000000\n0.000000 0.000000 13.428134\nBa In Bi Se\n4 2 2 10\ndirect\n0.386815 0.613185 0.145881 Ba\n0.613185 0.386815 0.645881 Ba\n0.628150 0.371850 0.019755 Ba\n0.371850 0.628150 0.519755 Ba\n0.940797 0.059203 0.888276 In\n0.059203 0.940797 0.388276 In\n0.282679 0.717321 0.808988 Bi\n0.717321 0.282679 0.308988 Bi\n0.783459 0.216541 0.663612 Se\n0.216541 0.783459 0.163612 Se\n0.003393 0.996607 0.057478 Se\n0.996607 0.003393 0.557478 Se\n0.454120 0.545880 0.776078 Se\n0.545880 0.454120 0.276078 Se\n0.141780 0.858220 0.830253 Se\n0.858220 0.141780 0.330253 Se\n0.812527 0.187473 0.964098 Se\n0.187473 0.812527 0.464098 Se\n",
"nsites": 18,
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"elements": [
"Ba",
"In",
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