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"results": [
{
"id": "mp-11924",
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"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n0.000000 7.147283 12.604893\n2.901212 0.000000 12.604893\n2.901212 7.147283 0.000000\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.321129 0.321129 0.678871 Rb\n0.678871 0.678871 0.321129 Rb\n0.928871 0.928871 0.571129 Rb\n0.571129 0.571129 0.928871 Rb\n0.500000 0.500000 0.500000 Ta\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.299302 0.590348 0.896877 Se\n0.213473 0.896877 0.590348 Se\n0.896877 0.213473 0.299302 Se\n0.590348 0.299302 0.213473 Se\n0.659652 0.950698 0.036527 Se\n0.353123 0.036527 0.950698 Se\n0.036527 0.353123 0.659652 Se\n0.950698 0.659652 0.353123 Se\n",
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{
"id": "mp-617442",
"created_at": "2022-09-04T14:42:02.910386Z",
"structure_string": "Rb4 Ta4 Cu8 Te16\n1.0\n6.024256 0.000000 0.000000\n0.000000 8.250626 0.000000\n0.000000 0.000000 20.492393\nRb Ta Cu Te\n4 4 8 16\ndirect\n0.742678 0.256497 0.063435 Rb\n0.242678 0.243503 0.563435 Rb\n0.242678 0.743503 0.936565 Rb\n0.742678 0.756497 0.436565 Rb\n0.499544 0.755334 0.145149 Ta\n0.999544 0.744666 0.645149 Ta\n0.999544 0.244666 0.854851 Ta\n0.499544 0.255334 0.354851 Ta\n0.500051 0.244877 0.855145 Cu\n0.000051 0.255123 0.355145 Cu\n0.988589 0.496453 0.750831 Cu\n0.488589 0.503547 0.249169 Cu\n0.500051 0.744877 0.644855 Cu\n0.488589 0.003547 0.250831 Cu\n0.988589 0.996453 0.749169 Cu\n0.000051 0.755123 0.144855 Cu\n0.247249 0.994157 0.357329 Te\n0.257568 0.746404 0.750867 Te\n0.257568 0.246404 0.749133 Te\n0.747249 0.505843 0.857329 Te\n0.747044 0.983601 0.855318 Te\n0.249277 0.741129 0.540037 Te\n0.757568 0.253596 0.249133 Te\n0.749277 0.758871 0.040037 Te\n0.747044 0.483601 0.644682 Te\n0.749277 0.258871 0.459963 Te\n0.247044 0.516399 0.355318 Te\n0.747249 0.005843 0.642671 Te\n0.249277 0.241129 0.959963 Te\n0.247249 0.494157 0.142671 Te\n0.757568 0.753596 0.250867 Te\n0.247044 0.016399 0.144682 Te\n",
"nsites": 32,
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"elements": [
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"Te"
],
"chemical_system": "Cu-Rb-Ta-Te",
"density": 5.894543393003149,
"density_atomic": 0.03141716423151553,
"volume": 1018.5515078378655,
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"formula_full": "Rb4 Ta4 Cu8 Te16",
"formula_reduced": "RbTa(CuTe2)2",
"formula_anonymous": "ABC2D4",
"energy": -155.6790527,
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"updated_at": "2021-11-28T01:35:35.729000Z",
"spacegroup": 33
},
{
"id": "mp-1205413",
"created_at": "2022-09-04T14:39:30.397369Z",
"structure_string": "Rb2 Ta2 Cu4 Te8\n1.0\n-6.104094 0.000000 0.000000\n0.000000 0.000000 -8.439550\n3.052046 -10.460515 0.000000\nRb Ta Cu Te\n2 2 4 8\ndirect\n0.821039 0.750000 0.127003 Rb\n0.194036 0.250000 0.872997 Rb\n0.354775 0.750000 0.708817 Ta\n0.145958 0.250000 0.291183 Ta\n0.261386 0.500000 0.500000 Cu\n0.261386 0.000000 0.500000 Cu\n0.854872 0.750000 0.710140 Cu\n0.644731 0.250000 0.289860 Cu\n0.997769 0.750000 0.501268 Te\n0.996501 0.250000 0.498732 Te\n0.210901 0.750000 0.916104 Te\n0.794797 0.250000 0.083896 Te\n0.605069 0.493144 0.711214 Te\n0.393855 0.506856 0.288786 Te\n0.605069 0.006856 0.711214 Te\n0.393855 0.993144 0.288786 Te\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Rb-Ta-Te",
"density": 5.570697801021655,
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"volume": 538.8818668154986,
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"formula_full": "Rb2 Ta2 Cu4 Te8",
"formula_reduced": "RbTa(CuTe2)2",
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},
{
"id": "mp-540632",
"created_at": "2022-09-04T14:45:28.287444Z",
"structure_string": "Rb2 Ta2 Ge6 O18\n1.0\n3.580023 -6.200782 0.000000\n3.580023 6.200782 0.000000\n0.000000 0.000000 10.277981\nRb Ta Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Rb\n0.666667 0.333333 0.500000 Rb\n0.333333 0.666667 0.000000 Ta\n0.333333 0.666667 0.500000 Ta\n0.076683 0.288654 0.250000 Ge\n0.211972 0.923317 0.250000 Ge\n0.711346 0.788028 0.250000 Ge\n0.711346 0.923317 0.750000 Ge\n0.211972 0.288654 0.750000 Ge\n0.076683 0.788028 0.750000 Ge\n0.264521 0.194544 0.250000 O\n0.930023 0.735479 0.250000 O\n0.805456 0.069977 0.250000 O\n0.805456 0.735479 0.750000 O\n0.930023 0.194544 0.750000 O\n0.264521 0.069977 0.750000 O\n0.102967 0.439318 0.110243 O\n0.336351 0.897033 0.389757 O\n0.560682 0.663649 0.389757 O\n0.560682 0.663649 0.110243 O\n0.336351 0.897033 0.110243 O\n0.560682 0.897033 0.889757 O\n0.336351 0.439318 0.889757 O\n0.102967 0.663649 0.889757 O\n0.336351 0.439318 0.610243 O\n0.102967 0.663649 0.610243 O\n0.102967 0.439318 0.389757 O\n0.560682 0.897033 0.610243 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ge-O-Rb-Ta",
"density": 4.572955722669315,
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"volume": 456.3206118508775,
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"formula_full": "Rb2 Ta2 Ge6 O18",
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"spacegroup": 188
},
{
"id": "mp-1209926",
"created_at": "2022-09-04T14:47:03.582630Z",
"structure_string": "Rb12 Ta12 Ge12 O60\n1.0\n7.541240 0.000000 0.000000\n0.000000 10.530362 0.000000\n0.000000 0.000000 20.896036\nRb Ta Ge O\n12 12 12 60\ndirect\n0.240233 0.381333 0.349205 Rb\n0.259767 0.618667 0.849205 Rb\n0.759767 0.881333 0.150795 Rb\n0.740233 0.118667 0.650795 Rb\n0.259207 0.685359 0.166513 Rb\n0.240793 0.314641 0.666513 Rb\n0.740793 0.185359 0.333487 Rb\n0.759207 0.814641 0.833487 Rb\n0.222299 0.386519 0.017038 Rb\n0.277701 0.613481 0.517038 Rb\n0.777701 0.886519 0.482962 Rb\n0.722299 0.113481 0.982962 Rb\n0.253854 0.020261 0.400249 Ta\n0.246146 0.979739 0.900249 Ta\n0.746146 0.520261 0.099751 Ta\n0.753854 0.479739 0.599751 Ta\n0.487261 0.259732 0.499762 Ta\n0.012739 0.740268 0.999762 Ta\n0.512739 0.759732 0.000238 Ta\n0.987261 0.240268 0.500238 Ta\n0.240319 0.014486 0.073996 Ta\n0.259681 0.985514 0.573996 Ta\n0.759681 0.514486 0.426004 Ta\n0.740319 0.485514 0.926004 Ta\n0.519345 0.246017 0.148445 Ge\n0.980655 0.753983 0.648445 Ge\n0.480655 0.746017 0.351555 Ge\n0.019345 0.253983 0.851555 Ge\n0.235051 0.116361 0.231273 Ge\n0.264949 0.883639 0.731273 Ge\n0.764949 0.616361 0.268727 Ge\n0.735051 0.383639 0.768727 Ge\n0.064017 0.730399 0.352087 Ge\n0.435983 0.269601 0.852087 Ge\n0.935983 0.230399 0.147913 Ge\n0.564017 0.769601 0.647913 Ge\n0.061169 0.103348 0.562457 O\n0.438831 0.896652 0.062457 O\n0.938831 0.603348 0.937543 O\n0.561169 0.396652 0.437543 O\n0.240364 0.088696 0.312441 O\n0.259636 0.911304 0.812441 O\n0.759636 0.588696 0.187559 O\n0.740364 0.411304 0.687559 O\n0.031059 0.137769 0.087923 O\n0.468941 0.862231 0.587923 O\n0.968941 0.637769 0.412077 O\n0.531059 0.362231 0.912077 O\n0.035905 0.208608 0.224634 O\n0.464095 0.791392 0.724634 O\n0.964095 0.708608 0.275366 O\n0.535905 0.291392 0.775366 O\n0.410194 0.166098 0.086920 O\n0.089806 0.833902 0.586920 O\n0.589806 0.666098 0.413080 O\n0.910194 0.333902 0.913080 O\n0.409585 0.231623 0.223690 O\n0.090415 0.768377 0.723690 O\n0.590415 0.731623 0.276310 O\n0.909585 0.268377 0.776310 O\n0.237467 0.311672 0.501517 O\n0.262533 0.688328 0.001517 O\n0.762533 0.811672 0.998483 O\n0.737467 0.188328 0.498483 O\n0.427617 0.146356 0.425304 O\n0.072383 0.853644 0.925304 O\n0.572383 0.646356 0.074696 O\n0.927617 0.353644 0.574696 O\n0.734581 0.438567 0.014463 O\n0.765419 0.561433 0.514463 O\n0.265419 0.938567 0.485537 O\n0.234581 0.061433 0.985537 O\n0.055864 0.125973 0.428891 O\n0.444136 0.874027 0.928891 O\n0.944136 0.625973 0.071109 O\n0.555864 0.374027 0.571109 O\n0.722210 0.163759 0.164448 O\n0.777790 0.836241 0.664448 O\n0.277790 0.663759 0.335552 O\n0.222210 0.336241 0.835552 O\n0.246183 0.993249 0.175096 O\n0.253817 0.006751 0.675096 O\n0.753817 0.493249 0.324904 O\n0.746183 0.506751 0.824904 O\n0.544474 0.405215 0.129917 O\n0.955526 0.594785 0.629917 O\n0.455526 0.905215 0.370083 O\n0.044474 0.094785 0.870083 O\n0.066188 0.888872 0.373504 O\n0.433812 0.111128 0.873504 O\n0.933812 0.388872 0.126496 O\n0.566188 0.611128 0.626496 O\n0.425352 0.124442 0.564947 O\n0.074648 0.875558 0.064947 O\n0.574648 0.624442 0.935053 O\n0.925352 0.375558 0.435053 O\n",
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"formula_full": "Rb12 Ta12 Ge12 O60",
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{
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"structure_string": "Rb2 Ta2 Ge2 S10\n1.0\n7.027481 0.000000 0.000000\n1.768291 7.002027 0.000000\n1.853523 2.872328 8.535442\nRb Ta Ge S\n2 2 2 10\ndirect\n0.592840 0.359144 0.310336 Rb\n0.407160 0.640856 0.689664 Rb\n0.240514 0.027842 0.004270 Ta\n0.759486 0.972158 0.995730 Ta\n0.977843 0.705924 0.376439 Ge\n0.022157 0.294076 0.623561 Ge\n0.066815 0.753961 0.009013 S\n0.441197 0.227591 0.029962 S\n0.690178 0.870284 0.292935 S\n0.218405 0.880691 0.295311 S\n0.068669 0.390232 0.356135 S\n0.931331 0.609768 0.643865 S\n0.781595 0.119309 0.704689 S\n0.309822 0.129716 0.707065 S\n0.558803 0.772409 0.970038 S\n0.933185 0.246039 0.990987 S\n",
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"formula_full": "Rb2 Ta2 Ge2 S10",
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{
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"structure_string": "Rb2 Ta1 Hg1 F6\n1.0\n0.000000 4.972735 4.972735\n4.972735 0.000000 4.972735\n4.972735 4.972735 0.000000\nRb Ta Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Hg\n0.799368 0.200632 0.200632 F\n0.200632 0.200632 0.799368 F\n0.200632 0.799368 0.799368 F\n0.200632 0.799368 0.200632 F\n0.799368 0.200632 0.799368 F\n0.799368 0.799368 0.200632 F\n",
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{
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"id": "mp-1204836",
"created_at": "2022-09-04T14:42:58.435023Z",
"structure_string": "Rb4 Ta12 Te8 O48\n1.0\n3.989799 0.000000 0.000000\n0.000000 15.215144 0.000000\n0.000000 0.000000 17.765371\nRb Ta Te O\n4 12 8 48\ndirect\n0.214640 0.074090 0.750000 Rb\n0.785360 0.925910 0.250000 Rb\n0.214640 0.425910 0.250000 Rb\n0.785360 0.574090 0.750000 Rb\n0.257546 0.793813 0.750000 Ta\n0.742454 0.206187 0.250000 Ta\n0.257546 0.706187 0.250000 Ta\n0.742454 0.293813 0.750000 Ta\n0.748202 0.150577 0.569361 Ta\n0.251798 0.849423 0.069361 Ta\n0.748202 0.349423 0.430639 Ta\n0.251798 0.650577 0.930639 Ta\n0.251798 0.849423 0.430639 Ta\n0.748202 0.150577 0.930639 Ta\n0.251798 0.650577 0.569361 Ta\n0.748202 0.349423 0.069361 Ta\n0.623098 0.913502 0.596866 Te\n0.376902 0.086498 0.096866 Te\n0.623098 0.586498 0.403134 Te\n0.376902 0.413502 0.903134 Te\n0.376902 0.086498 0.403134 Te\n0.623098 0.913502 0.903134 Te\n0.376902 0.413502 0.596866 Te\n0.623098 0.586498 0.096866 Te\n0.282285 0.931796 0.523583 O\n0.717715 0.068204 0.023583 O\n0.282285 0.568204 0.476417 O\n0.717715 0.431796 0.976417 O\n0.717715 0.068204 0.476417 O\n0.282285 0.931796 0.976417 O\n0.717715 0.431796 0.523583 O\n0.282285 0.568204 0.023583 O\n0.703375 0.031348 0.626717 O\n0.296625 0.968652 0.126717 O\n0.703375 0.468652 0.373283 O\n0.296625 0.531348 0.873283 O\n0.296625 0.968652 0.373283 O\n0.703375 0.031348 0.873283 O\n0.296625 0.531348 0.626717 O\n0.703375 0.468652 0.126717 O\n0.294480 0.895656 0.673721 O\n0.705520 0.104344 0.173721 O\n0.294480 0.604344 0.326279 O\n0.705520 0.395656 0.826279 O\n0.705520 0.104344 0.326279 O\n0.294480 0.895656 0.826279 O\n0.705520 0.395656 0.673721 O\n0.294480 0.604344 0.173721 O\n0.289324 0.708071 0.667827 O\n0.710676 0.291929 0.167827 O\n0.289324 0.791929 0.332173 O\n0.710676 0.208071 0.832173 O\n0.710676 0.291929 0.332173 O\n0.289324 0.708071 0.832173 O\n0.710676 0.208071 0.667827 O\n0.289324 0.791929 0.167827 O\n0.788270 0.801499 0.750000 O\n0.211730 0.198501 0.250000 O\n0.788270 0.698501 0.250000 O\n0.211730 0.301499 0.750000 O\n0.705374 0.250000 0.500000 O\n0.294626 0.750000 0.000000 O\n0.294626 0.750000 0.500000 O\n0.705374 0.250000 0.000000 O\n0.215771 0.146009 0.567334 O\n0.784229 0.853991 0.067334 O\n0.215771 0.353991 0.432666 O\n0.784229 0.646009 0.932666 O\n0.784229 0.853991 0.432666 O\n0.215771 0.146009 0.932666 O\n0.784229 0.646009 0.567334 O\n0.215771 0.353991 0.067334 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Te",
"O"
],
"chemical_system": "O-Rb-Ta-Te",
"density": 6.6239927752104375,
"density_atomic": 0.0667622755432244,
"volume": 1078.453354295638,
"volume_molar": 9.020274864809004,
"formula_full": "Rb4 Ta12 Te8 O48",
"formula_reduced": "RbTa3(TeO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -601.99816746,
"energy_per_atom": -8.361085659166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.02216746,
"band_gap": 2.8998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.155000Z",
"spacegroup": 57
}
]
}