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{
"id": "mp-19428",
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"structure_string": "K2 Rb1 Tb1 V2 O8\n1.0\n3.023132 -5.236218 0.000000\n3.023132 5.236218 0.000000\n0.000000 0.000000 7.812899\nK Rb Tb V O\n2 1 1 2 8\ndirect\n0.666667 0.333333 0.802233 K\n0.333333 0.666667 0.197767 K\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333333 0.251138 V\n0.333333 0.666667 0.748862 V\n0.824966 0.175034 0.172773 O\n0.824966 0.649932 0.172773 O\n0.350068 0.175034 0.172773 O\n0.649932 0.824966 0.827227 O\n0.175034 0.350068 0.827227 O\n0.175034 0.824966 0.827227 O\n0.333333 0.666667 0.533283 O\n0.666667 0.333333 0.466717 O\n",
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{
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"structure_string": "Cr4 Fe2 S8\n1.0\n0.000000 5.005114 5.005114\n5.005114 0.000000 5.005114\n5.005114 5.005114 0.000000\nCr Fe S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.883423 0.349730 0.883423 S\n0.366577 0.366577 0.900270 S\n0.366577 0.366577 0.366576 S\n0.900270 0.366577 0.366576 S\n0.883423 0.883423 0.883423 S\n0.349730 0.883424 0.883423 S\n0.366577 0.900270 0.366577 S\n0.883423 0.883423 0.349730 S\n",
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"formula_full": "Cr4 Fe2 S8",
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},
{
"id": "mp-978771",
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"structure_string": "Sm2 B4 Ru4\n1.0\n0.000000 4.539109 4.962582\n3.285455 0.000000 4.962582\n3.285455 4.539109 0.000000\nSm B Ru\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Sm\n0.684976 0.315024 0.684976 B\n0.315024 0.684976 0.315024 B\n0.934976 0.565024 0.934976 B\n0.565024 0.934976 0.565024 B\n0.612817 0.612817 0.887183 Ru\n0.637183 0.637183 0.362817 Ru\n0.362817 0.362817 0.637183 Ru\n0.887183 0.887183 0.612817 Ru\n",
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"formula_full": "Sm2 B4 Ru4",
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"updated_at": "2021-11-28T01:37:07.621000Z",
"spacegroup": 70
},
{
"id": "mp-1105153",
"created_at": "2022-09-04T14:45:23.741766Z",
"structure_string": "Sr4 Os4 O12\n1.0\n5.585676 0.000000 0.000000\n0.000000 5.651719 0.000000\n0.000000 0.000000 7.970104\nSr Os O\n4 4 12\ndirect\n0.975593 0.503349 0.250000 Sr\n0.475593 0.996651 0.250000 Sr\n0.024407 0.496651 0.750000 Sr\n0.524407 0.003349 0.750000 Sr\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.505840 0.430511 0.250000 O\n0.005840 0.069489 0.250000 O\n0.494160 0.569489 0.750000 O\n0.994160 0.930511 0.750000 O\n0.216102 0.716955 0.034515 O\n0.716102 0.783045 0.465485 O\n0.783898 0.283045 0.534515 O\n0.283898 0.216955 0.965485 O\n0.783898 0.283045 0.965485 O\n0.283898 0.216955 0.534515 O\n0.216102 0.716955 0.465485 O\n0.716102 0.783045 0.034515 O\n",
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"density": 8.602092833802455,
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"volume": 251.60559242284313,
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"formula_full": "Sr4 Os4 O12",
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"spacegroup": 62
},
{
"id": "mp-8998",
"created_at": "2022-09-04T14:45:22.682006Z",
"structure_string": "Ta2 Ni2 Te10\n1.0\n1.854954 -6.966595 0.000000\n1.854954 6.966595 0.000000\n0.000000 0.000000 15.254980\nTa Ni Te\n2 2 10\ndirect\n0.490257 0.509743 0.250000 Ta\n0.509743 0.490257 0.750000 Ta\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.599437 0.400563 0.575922 Te\n0.902508 0.097492 0.645725 Te\n0.400563 0.599437 0.424078 Te\n0.400563 0.599437 0.075922 Te\n0.599437 0.400563 0.924078 Te\n0.834947 0.165053 0.250000 Te\n0.097492 0.902508 0.145725 Te\n0.165053 0.834947 0.750000 Te\n0.902508 0.097492 0.854275 Te\n0.097492 0.902508 0.354275 Te\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ni-Ta-Te",
"density": 7.3926609575749,
"density_atomic": 0.03550852966373714,
"volume": 394.2714647038008,
"volume_molar": 16.959701843554715,
"formula_full": "Ta2 Ni2 Te10",
"formula_reduced": "TaNiTe5",
"formula_anonymous": "ABC5",
"energy": -75.06874454,
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},
{
"id": "mp-1199115",
"created_at": "2022-09-04T14:47:21.234442Z",
"structure_string": "Fe8 H24 S12 O60\n1.0\n6.416681 0.000000 0.000000\n0.000000 11.360865 0.000000\n0.000000 3.424313 16.183674\nFe H S O\n8 24 12 60\ndirect\n0.257979 0.981685 0.117345 Fe\n0.757979 0.018315 0.382655 Fe\n0.742021 0.018315 0.882655 Fe\n0.242021 0.981685 0.617345 Fe\n0.770818 0.638295 0.092794 Fe\n0.270818 0.361705 0.407206 Fe\n0.229182 0.361705 0.907206 Fe\n0.729182 0.638295 0.592794 Fe\n0.226451 0.808824 0.252964 H\n0.726451 0.191176 0.247036 H\n0.773549 0.191176 0.747036 H\n0.273549 0.808824 0.752964 H\n0.170632 0.932507 0.283378 H\n0.670632 0.067493 0.216622 H\n0.829368 0.067493 0.716622 H\n0.329368 0.932507 0.783378 H\n0.662740 0.409770 0.089829 H\n0.162740 0.590230 0.410171 H\n0.337260 0.590230 0.910171 H\n0.837260 0.409770 0.589829 H\n0.912126 0.419517 0.098980 H\n0.412126 0.580483 0.401020 H\n0.087874 0.580483 0.901020 H\n0.587874 0.419517 0.598980 H\n0.764982 0.483704 0.240131 H\n0.264982 0.516296 0.259869 H\n0.235018 0.516296 0.759869 H\n0.735018 0.483704 0.740131 H\n0.714687 0.615025 0.259343 H\n0.214687 0.384975 0.240657 H\n0.285313 0.384975 0.740657 H\n0.785313 0.615025 0.759343 H\n0.751631 0.929743 0.090012 S\n0.251631 0.070257 0.409988 S\n0.248369 0.070257 0.909988 S\n0.748369 0.929743 0.590012 S\n0.271526 0.687641 0.121220 S\n0.771526 0.312359 0.378780 S\n0.728474 0.312359 0.878780 S\n0.228474 0.687641 0.621220 S\n0.722040 0.730907 0.885689 S\n0.222040 0.269093 0.614311 S\n0.277960 0.269093 0.114311 S\n0.777960 0.730907 0.385689 S\n0.777093 0.800295 0.128511 O\n0.277093 0.199705 0.371489 O\n0.222907 0.199705 0.871489 O\n0.722907 0.800295 0.628511 O\n0.695900 0.942370 0.002073 O\n0.195900 0.057630 0.497927 O\n0.304100 0.057630 0.997927 O\n0.804100 0.942370 0.502073 O\n0.581535 0.981486 0.134152 O\n0.081535 0.018514 0.365848 O\n0.418465 0.018514 0.865848 O\n0.918465 0.981486 0.634152 O\n0.943015 0.997358 0.100233 O\n0.443015 0.002642 0.399767 O\n0.056985 0.002642 0.899767 O\n0.556985 0.997358 0.600233 O\n0.265797 0.820555 0.086390 O\n0.765797 0.179445 0.413610 O\n0.734203 0.179445 0.913610 O\n0.234203 0.820555 0.586390 O\n0.087429 0.630784 0.090700 O\n0.587429 0.369216 0.409300 O\n0.912571 0.369216 0.909300 O\n0.412571 0.630784 0.590700 O\n0.456052 0.636240 0.085876 O\n0.956052 0.363760 0.414124 O\n0.543948 0.363760 0.914124 O\n0.043948 0.636240 0.585876 O\n0.278035 0.664983 0.212061 O\n0.778035 0.335017 0.287939 O\n0.721965 0.335017 0.787939 O\n0.221965 0.664983 0.712061 O\n0.748487 0.863732 0.848090 O\n0.248487 0.136268 0.651910 O\n0.251513 0.136268 0.151910 O\n0.751513 0.863732 0.348090 O\n0.789394 0.712168 0.974045 O\n0.289394 0.287832 0.525955 O\n0.210606 0.287832 0.025955 O\n0.710606 0.712168 0.474045 O\n0.867818 0.663956 0.842572 O\n0.367818 0.336044 0.657428 O\n0.132182 0.336044 0.157428 O\n0.632182 0.663956 0.342572 O\n0.503648 0.699562 0.877084 O\n0.003648 0.300438 0.622916 O\n0.496352 0.300438 0.122916 O\n0.996352 0.699562 0.377084 O\n0.228344 0.897619 0.238367 O\n0.728344 0.102381 0.261633 O\n0.771656 0.102381 0.761633 O\n0.271656 0.897619 0.738367 O\n0.785192 0.465693 0.077831 O\n0.285192 0.534307 0.422169 O\n0.214808 0.534307 0.922169 O\n0.714808 0.465693 0.577831 O\n0.765531 0.571773 0.216147 O\n0.265531 0.428227 0.283853 O\n0.234469 0.428227 0.783853 O\n0.734469 0.571773 0.716147 O\n",
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"formula_full": "Fe8 H24 S12 O60",
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{
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"structure_string": "Ni2 H20 Se4 O20\n1.0\n3.849912 7.256606 0.000000\n-3.849912 7.256606 0.000000\n0.000000 6.562919 8.791311\nNi H Se O\n2 20 4 20\ndirect\n0.034147 0.965853 0.250000 Ni\n0.965853 0.034147 0.750000 Ni\n0.952443 0.416593 0.768286 H\n0.583407 0.047557 0.731714 H\n0.047557 0.583407 0.231714 H\n0.416593 0.952443 0.268286 H\n0.629764 0.249116 0.333934 H\n0.750884 0.370236 0.166066 H\n0.370236 0.750884 0.666066 H\n0.249116 0.629764 0.833934 H\n0.318356 0.569414 0.336942 H\n0.430586 0.681644 0.163058 H\n0.681644 0.430586 0.663058 H\n0.569414 0.318356 0.836942 H\n0.293592 0.263195 0.474976 H\n0.736805 0.706408 0.025024 H\n0.706408 0.736805 0.525024 H\n0.263195 0.293592 0.974976 H\n0.397635 0.262447 0.562527 H\n0.737553 0.602365 0.937473 H\n0.602365 0.737553 0.437473 H\n0.262447 0.397635 0.062527 H\n0.989361 0.744793 0.606948 Se\n0.255207 0.010639 0.893052 Se\n0.010639 0.255207 0.393052 Se\n0.744793 0.989361 0.106948 Se\n0.940792 0.837889 0.183686 O\n0.162111 0.059208 0.316314 O\n0.059208 0.162110 0.816314 O\n0.837889 0.940792 0.683686 O\n0.883975 0.826878 0.476184 O\n0.173122 0.116025 0.023816 O\n0.116025 0.173122 0.523816 O\n0.826878 0.883975 0.976184 O\n0.861710 0.568944 0.761337 O\n0.431056 0.138290 0.738663 O\n0.138290 0.431056 0.238663 O\n0.568944 0.861710 0.261337 O\n0.766610 0.233390 0.250000 O\n0.233390 0.766610 0.750000 O\n0.298745 0.701255 0.250000 O\n0.701255 0.298745 0.750000 O\n0.384856 0.320186 0.460919 O\n0.679814 0.615144 0.039081 O\n0.615144 0.679814 0.539081 O\n0.320186 0.384856 0.960919 O\n",
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{
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"structure_string": "Rb3 Cu8 S6\n1.0\n1.926003 8.914188 0.000000\n-1.926003 8.914188 0.000000\n0.000000 2.712331 9.640231\nRb Cu S\n3 8 6\ndirect\n0.690197 0.690197 0.698249 Rb\n0.309803 0.309803 0.301751 Rb\n0.500000 0.500000 0.000000 Rb\n0.480265 0.480265 0.643994 Cu\n0.087484 0.087484 0.474792 Cu\n0.892839 0.892839 0.784116 Cu\n0.703493 0.703493 0.061579 Cu\n0.296507 0.296507 0.938421 Cu\n0.912516 0.912516 0.525208 Cu\n0.107161 0.107161 0.215884 Cu\n0.519735 0.519735 0.356006 Cu\n0.348936 0.348936 0.641736 S\n0.158293 0.158293 0.984701 S\n0.966012 0.966012 0.293805 S\n0.033988 0.033988 0.706195 S\n0.651064 0.651064 0.358264 S\n0.841707 0.841707 0.015299 S\n",
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{
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"elements": [
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"spacegroup": 176
},
{
"id": "mp-7655",
"created_at": "2022-09-04T14:45:27.468175Z",
"structure_string": "Ba1 Si2\n1.0\n2.046404 -3.544476 0.000000\n2.046404 3.544476 0.000000\n0.000000 0.000000 5.362896\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.566735 Si\n0.333333 0.666667 0.433265 Si\n",
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"elements": [
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"density": 4.130026052633088,
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"volume": 77.79878001111292,
"volume_molar": 15.617173472773212,
"formula_full": "Ba1 Si2",
"formula_reduced": "BaSi2",
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"updated_at": "2021-11-28T01:37:03.117000Z",
"spacegroup": 164
},
{
"id": "mp-1079795",
"created_at": "2022-09-04T14:45:27.474341Z",
"structure_string": "Ga2 Fe2 S5\n1.0\n1.814015 -3.141965 0.000000\n1.814015 3.141965 0.000000\n0.000000 0.000000 15.083509\nGa Fe S\n2 2 5\ndirect\n0.666667 0.333333 0.824932 Ga\n0.333333 0.666667 0.175068 Ga\n0.666667 0.333333 0.409426 Fe\n0.333333 0.666667 0.590574 Fe\n0.000000 0.000000 0.500000 S\n0.666667 0.333333 0.677154 S\n0.333333 0.666667 0.322846 S\n0.666667 0.333333 0.105164 S\n0.333333 0.666667 0.894836 S\n",
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"formula_full": "Ga2 Fe2 S5",
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},
{
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"created_at": "2022-09-04T14:45:32.856919Z",
"structure_string": "H12 C4 S2 O8\n1.0\n0.000000 0.000000 6.280794\n6.440222 0.000000 3.140397\n0.000000 9.081303 3.140397\nH C S O\n12 4 2 8\ndirect\n0.103568 0.327759 0.170494 H\n0.601821 0.672241 0.829506 H\n0.181327 0.172241 0.670494 H\n0.024062 0.827759 0.329506 H\n0.323958 0.410281 0.037826 H\n0.772065 0.589719 0.962174 H\n0.484239 0.089719 0.537826 H\n0.111783 0.910281 0.462174 H\n0.219080 0.242693 0.982637 H\n0.444410 0.757307 0.017363 H\n0.211773 0.257307 0.482637 H\n0.951718 0.742693 0.517363 H\n0.263301 0.284480 0.071948 C\n0.619729 0.715520 0.928052 C\n0.297781 0.215520 0.571948 C\n0.085249 0.784480 0.428052 C\n0.722263 0.000000 0.000000 S\n0.472263 0.500000 0.500000 S\n0.796170 0.156051 0.917676 O\n0.869896 0.843949 0.082324 O\n0.702221 0.343949 0.417676 O\n0.463846 0.656051 0.582324 O\n0.455517 0.102903 0.117001 O\n0.675421 0.897097 0.882999 O\n0.308419 0.397097 0.617001 O\n0.322518 0.602903 0.382999 O\n",
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]
}