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{
"id": "mp-766823",
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"structure_string": "Li7 Ti11 O24\n1.0\n2.983509 9.871799 0.000000\n-2.983509 9.871799 0.000000\n0.000000 3.584073 7.636765\nLi Ti O\n7 11 24\ndirect\n0.083660 0.083660 0.794634 Li\n0.751234 0.751234 0.123847 Li\n0.248766 0.248766 0.876153 Li\n0.581880 0.581880 0.541843 Li\n0.418120 0.418120 0.458157 Li\n0.916340 0.916340 0.205366 Li\n0.500000 0.500000 0.000000 Li\n0.337626 0.337626 0.165522 Ti\n0.166612 0.166612 0.332051 Ti\n0.663520 0.174609 0.838287 Ti\n0.174609 0.663520 0.838287 Ti\n0.833388 0.833388 0.667949 Ti\n0.000000 0.000000 0.500000 Ti\n0.662374 0.662374 0.834478 Ti\n0.825391 0.336480 0.161713 Ti\n0.500000 0.000000 0.500000 Ti\n0.336480 0.825391 0.161713 Ti\n0.000000 0.500000 0.500000 Ti\n0.674182 0.674182 0.587762 O\n0.175298 0.175298 0.562744 O\n0.472447 0.027079 0.263071 O\n0.027079 0.472447 0.263071 O\n0.644175 0.179095 0.071207 O\n0.179095 0.644175 0.071207 O\n0.341759 0.341759 0.920268 O\n0.488588 0.488588 0.761815 O\n0.157613 0.157613 0.107391 O\n0.992193 0.992193 0.746773 O\n0.842387 0.842387 0.892609 O\n0.658241 0.658241 0.079732 O\n0.140038 0.693661 0.596213 O\n0.693661 0.140038 0.596213 O\n0.972921 0.527553 0.736929 O\n0.859962 0.306339 0.403787 O\n0.527553 0.972921 0.736929 O\n0.306339 0.859962 0.403787 O\n0.007807 0.007807 0.253227 O\n0.824702 0.824702 0.437256 O\n0.511412 0.511412 0.238185 O\n0.325818 0.325818 0.412238 O\n0.820905 0.355825 0.928793 O\n0.355825 0.820905 0.928793 O\n",
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{
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"structure_string": "Ta8 Mn4 O24\n1.0\n4.793827 0.000000 0.000000\n0.000000 5.200697 0.000000\n0.000000 0.000000 17.416589\nTa Mn O\n8 4 24\ndirect\n0.000000 0.250000 0.218596 Ta\n0.000000 0.250000 0.553984 Ta\n0.500000 0.750000 0.281404 Ta\n0.500000 0.750000 0.946016 Ta\n0.500000 0.250000 0.053984 Ta\n0.500000 0.250000 0.718596 Ta\n0.000000 0.750000 0.446016 Ta\n0.000000 0.750000 0.781404 Ta\n0.000000 0.250000 0.892793 Mn\n0.500000 0.750000 0.607207 Mn\n0.500000 0.250000 0.392793 Mn\n0.000000 0.750000 0.107207 Mn\n0.230586 0.108392 0.128394 O\n0.214633 0.067214 0.465434 O\n0.238072 0.072881 0.787347 O\n0.261928 0.072881 0.287347 O\n0.269414 0.108392 0.628394 O\n0.285367 0.067214 0.965434 O\n0.238072 0.572881 0.212653 O\n0.214633 0.567214 0.534566 O\n0.230586 0.608392 0.871606 O\n0.285367 0.567214 0.034566 O\n0.269414 0.608392 0.371606 O\n0.261928 0.572881 0.712653 O\n0.738072 0.427119 0.287347 O\n0.730586 0.391608 0.628394 O\n0.714633 0.432786 0.965434 O\n0.769414 0.391608 0.128394 O\n0.785367 0.432786 0.465434 O\n0.761928 0.427119 0.787347 O\n0.714633 0.932786 0.034566 O\n0.730586 0.891608 0.371606 O\n0.738072 0.927119 0.712653 O\n0.761928 0.927119 0.212653 O\n0.785367 0.932786 0.534566 O\n0.769414 0.891608 0.871606 O\n",
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"formula_full": "Ta8 Mn4 O24",
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{
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"structure_string": "Pa12 Cl24 O12\n1.0\n4.008294 0.000000 0.000000\n0.000000 15.556159 0.000000\n0.000000 0.000000 18.082211\nPa Cl O\n12 24 12\ndirect\n0.500000 0.279529 0.026256 Pa\n0.500000 0.720471 0.973744 Pa\n0.500000 0.334603 0.247023 Pa\n0.500000 0.220471 0.526256 Pa\n0.500000 0.665397 0.752977 Pa\n0.500000 0.779529 0.473744 Pa\n0.000000 0.342622 0.664729 Pa\n0.000000 0.657378 0.335271 Pa\n0.500000 0.165397 0.747023 Pa\n0.000000 0.157378 0.164729 Pa\n0.000000 0.842622 0.835271 Pa\n0.500000 0.834603 0.252977 Pa\n0.000000 0.376112 0.955377 Cl\n0.500000 0.325322 0.401695 Cl\n0.500000 0.426406 0.115299 Cl\n0.500000 0.174678 0.901695 Cl\n0.000000 0.123888 0.455377 Cl\n0.500000 0.141258 0.280920 Cl\n0.000000 0.468307 0.280401 Cl\n0.000000 0.623888 0.044623 Cl\n0.500000 0.067508 0.084141 Cl\n0.000000 0.876112 0.544623 Cl\n0.500000 0.674678 0.598305 Cl\n0.500000 0.432492 0.584141 Cl\n0.000000 0.031693 0.780401 Cl\n0.500000 0.641258 0.219080 Cl\n0.500000 0.825322 0.098305 Cl\n0.500000 0.858742 0.719080 Cl\n0.500000 0.932492 0.915859 Cl\n0.500000 0.073594 0.615299 Cl\n0.500000 0.358742 0.780920 Cl\n0.000000 0.968307 0.219599 Cl\n0.500000 0.926406 0.384701 Cl\n0.000000 0.531693 0.719599 Cl\n0.500000 0.573594 0.884701 Cl\n0.500000 0.567508 0.415859 Cl\n0.500000 0.740632 0.352604 O\n0.000000 0.775098 0.946335 O\n0.000000 0.217941 0.736869 O\n0.000000 0.724902 0.446335 O\n0.000000 0.282059 0.236869 O\n0.000000 0.275098 0.553665 O\n0.500000 0.259368 0.647396 O\n0.000000 0.782059 0.263131 O\n0.000000 0.717941 0.763131 O\n0.500000 0.759368 0.852604 O\n0.000000 0.224902 0.053665 O\n0.500000 0.240632 0.147396 O\n",
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"density_atomic": 0.042572363593568974,
"volume": 1127.4920147316163,
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"formula_full": "Pa12 Cl24 O12",
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{
"id": "mp-766393",
"created_at": "2022-09-04T14:42:52.111255Z",
"structure_string": "Li7 Ti11 O24\n1.0\n8.962533 5.174327 0.000000\n-8.962533 5.174327 0.000000\n0.000000 3.445384 4.869150\nLi Ti O\n7 11 24\ndirect\n0.788313 0.458167 0.130209 Li\n0.458167 0.788313 0.130209 Li\n0.500000 0.500000 0.000000 Li\n0.541833 0.211687 0.869791 Li\n0.211687 0.541833 0.869791 Li\n0.124042 0.124042 0.128020 Li\n0.875958 0.875958 0.871980 Li\n0.500000 0.000000 0.500000 Ti\n0.657076 0.820626 0.521137 Ti\n0.500000 0.500000 0.500000 Ti\n0.179374 0.342924 0.478863 Ti\n0.342924 0.179374 0.478863 Ti\n0.000000 0.500000 0.500000 Ti\n0.166122 0.833878 0.500000 Ti\n0.833878 0.166122 0.500000 Ti\n0.165870 0.834130 0.000000 Ti\n0.834130 0.165870 0.000000 Ti\n0.820626 0.657076 0.521137 Ti\n0.771124 0.254673 0.736246 O\n0.745327 0.228876 0.263754 O\n0.595330 0.927602 0.714802 O\n0.597379 0.930803 0.262761 O\n0.750852 0.750852 0.714761 O\n0.736996 0.736996 0.287098 O\n0.440999 0.595061 0.717557 O\n0.254673 0.771124 0.736246 O\n0.595061 0.440999 0.717557 O\n0.404939 0.559001 0.282443 O\n0.559001 0.404939 0.282443 O\n0.228876 0.745327 0.263754 O\n0.263004 0.263004 0.712902 O\n0.249148 0.249148 0.285239 O\n0.069197 0.402621 0.737239 O\n0.072398 0.404670 0.285198 O\n0.402621 0.069197 0.737239 O\n0.404670 0.072398 0.285198 O\n0.919694 0.105538 0.738071 O\n0.105538 0.919694 0.738071 O\n0.894462 0.080306 0.261929 O\n0.080306 0.894462 0.261929 O\n0.927602 0.595330 0.714802 O\n0.930803 0.597379 0.262761 O\n",
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{
"id": "mp-1046527",
"created_at": "2022-09-04T14:41:15.010898Z",
"structure_string": "Cr10 Te6 O36\n1.0\n4.296270 7.243975 0.000000\n-4.296270 7.243975 0.000000\n0.000000 1.217287 10.385263\nCr Te O\n10 6 36\ndirect\n0.502489 0.808126 0.978030 Cr\n0.193598 0.117151 0.474472 Cr\n0.365574 0.323987 0.283346 Cr\n0.715039 0.968740 0.786368 Cr\n0.676013 0.634426 0.716654 Cr\n0.026103 0.973897 0.000000 Cr\n0.368585 0.631415 0.500000 Cr\n0.031260 0.284961 0.213632 Cr\n0.882849 0.806402 0.525528 Cr\n0.191874 0.497511 0.021970 Cr\n0.875421 0.457003 0.954680 Te\n0.194866 0.806270 0.254827 Te\n0.193730 0.805134 0.745173 Te\n0.845291 0.484353 0.452983 Te\n0.515647 0.154709 0.547017 Te\n0.542997 0.124579 0.045320 Te\n0.108172 0.415232 0.885098 O\n0.445692 0.740539 0.808503 O\n0.619113 0.557375 0.558947 O\n0.118225 0.733914 0.427088 O\n0.259461 0.554308 0.191497 O\n0.266086 0.881775 0.572912 O\n0.796359 0.396252 0.311210 O\n0.101252 0.026029 0.823909 O\n0.293491 0.577713 0.676566 O\n0.423642 0.096937 0.393043 O\n0.637786 0.569656 0.044457 O\n0.968494 0.518316 0.103374 O\n0.952155 0.866665 0.683931 O\n0.748280 0.716825 0.865503 O\n0.430344 0.362214 0.955543 O\n0.588879 0.214924 0.195684 O\n0.754317 0.034616 0.451138 O\n0.283175 0.251720 0.134497 O\n0.442625 0.380887 0.441053 O\n0.965384 0.245683 0.548862 O\n0.807414 0.717462 0.388330 O\n0.644341 0.886988 0.635481 O\n0.973971 0.898748 0.176091 O\n0.785076 0.411121 0.804316 O\n0.772244 0.051548 0.945148 O\n0.129029 0.724691 0.926726 O\n0.481684 0.031506 0.896626 O\n0.603748 0.203641 0.688790 O\n0.133335 0.047845 0.316069 O\n0.113012 0.355659 0.364519 O\n0.282538 0.192586 0.611670 O\n0.275309 0.870971 0.073274 O\n0.422287 0.706509 0.323434 O\n0.903063 0.576358 0.606957 O\n0.948452 0.227756 0.054852 O\n0.584768 0.891828 0.114902 O\n",
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{
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"created_at": "2022-09-04T14:47:12.429255Z",
"structure_string": "Li6 V2 H32 O24\n1.0\n6.543788 0.000000 0.000000\n0.000000 7.352328 0.000000\n0.000000 4.863334 12.118882\nLi V H O\n6 2 32 24\ndirect\n0.143738 0.749666 0.444004 Li\n0.856262 0.749666 0.944004 Li\n0.651552 0.613785 0.143470 Li\n0.348448 0.613785 0.643470 Li\n0.546548 0.264914 0.388258 Li\n0.453452 0.264914 0.888258 Li\n0.046063 0.084130 0.206178 V\n0.953937 0.084130 0.706178 V\n0.099384 0.673348 0.288126 H\n0.900616 0.673348 0.788126 H\n0.140108 0.456829 0.381912 H\n0.859892 0.456829 0.881912 H\n0.037072 0.515187 0.121792 H\n0.962928 0.515187 0.621792 H\n0.028881 0.732646 0.125441 H\n0.971119 0.732646 0.625441 H\n0.529495 0.830003 0.467599 H\n0.470505 0.830003 0.967599 H\n0.517361 0.620431 0.460546 H\n0.482639 0.620431 0.960546 H\n0.416112 0.834083 0.201119 H\n0.583888 0.834083 0.701119 H\n0.643477 0.915240 0.196031 H\n0.356523 0.915240 0.696031 H\n0.410276 0.326741 0.198455 H\n0.589724 0.326741 0.698455 H\n0.643285 0.254580 0.201311 H\n0.356715 0.254580 0.701311 H\n0.201186 0.515364 0.900601 H\n0.798814 0.515364 0.400601 H\n0.268050 0.386004 0.022186 H\n0.731950 0.386004 0.522186 H\n0.175430 0.011689 0.910270 H\n0.824570 0.011689 0.410270 H\n0.250851 0.980919 0.031513 H\n0.749149 0.980919 0.531513 H\n0.235421 0.186663 0.517829 H\n0.764579 0.186663 0.017829 H\n0.178307 0.147576 0.406186 H\n0.821693 0.147576 0.906186 H\n0.204450 0.121705 0.658519 O\n0.795550 0.121705 0.158519 O\n0.180529 0.304288 0.148090 O\n0.819471 0.304288 0.648090 O\n0.154436 0.898038 0.168648 O\n0.845564 0.898038 0.668648 O\n0.048913 0.011065 0.350166 O\n0.951087 0.011065 0.850166 O\n0.061649 0.582183 0.363437 O\n0.938351 0.582183 0.863437 O\n0.048433 0.637232 0.601853 O\n0.951567 0.637232 0.101853 O\n0.436352 0.714618 0.483546 O\n0.563648 0.714618 0.983546 O\n0.561923 0.793514 0.210576 O\n0.438077 0.793514 0.710576 O\n0.551438 0.342924 0.224938 O\n0.448562 0.342924 0.724938 O\n0.322918 0.449964 0.944432 O\n0.677082 0.449964 0.444432 O\n0.301344 0.014172 0.954363 O\n0.698656 0.014172 0.454363 O\n0.258856 0.234072 0.436043 O\n0.741144 0.234072 0.936043 O\n",
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{
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"formula_reduced": "UH16C4(NO3)2",
"formula_anonymous": "AB2C4D6E16",
"energy": -347.84966894,
"energy_per_atom": -5.997408085172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.16166894,
"band_gap": 2.019,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.485000Z",
"spacegroup": 14
}
]
}