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{
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{
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{
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"structure_string": "Tl2 As2 O8\n1.0\n-2.497673 2.497673 5.924737\n2.497673 -2.497673 5.924737\n2.497673 2.497673 -5.924737\nTl As O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.671817 0.078592 0.905596 O\n0.577004 0.483778 0.405596 O\n0.516222 0.921817 0.093226 O\n0.921408 0.827004 0.593226 O\n0.233778 0.328183 0.406774 O\n0.828592 0.422996 0.906774 O\n0.078183 0.171408 0.594404 O\n0.172996 0.766222 0.094404 O\n",
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{
"id": "mp-1667712",
"created_at": "2022-09-04T14:42:07.607973Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.178268 0.138624 0.770024\n-2.470223 5.590634 8.378710\n-2.968355 -5.476521 6.021351\nLi Mn Co O\n14 8 2 24\ndirect\n0.075978 0.249764 0.081554 Li\n0.590752 0.750239 0.585122 Li\n0.577721 0.124567 0.058304 Li\n0.077910 0.622440 0.562114 Li\n0.588780 0.377599 0.104551 Li\n0.088969 0.875453 0.608348 Li\n0.377874 0.624674 0.865431 Li\n0.877405 0.122751 0.364471 Li\n0.288742 0.375355 0.801207 Li\n0.789145 0.877261 0.302150 Li\n0.713538 0.624457 0.210268 Li\n0.216335 0.124040 0.711687 Li\n0.450351 0.875981 0.954998 Li\n0.953237 0.375532 0.456449 Li\n0.003606 0.003440 0.002926 Mn\n0.512147 0.503268 0.503395 Mn\n0.154366 0.496890 0.163281 Mn\n0.663030 0.996554 0.663707 Mn\n0.750253 0.251810 0.754157 Mn\n0.249028 0.750236 0.255438 Mn\n0.916357 0.748168 0.912498 Mn\n0.417799 0.249730 0.411287 Mn\n0.333313 0.999993 0.333303 Co\n0.833371 0.500000 0.833331 Co\n0.091838 0.186694 0.877733 O\n0.592990 0.686648 0.378708 O\n0.073715 0.313358 0.287947 O\n0.574844 0.813284 0.788961 O\n0.979051 0.681637 0.744674 O\n0.474355 0.181682 0.242669 O\n0.687657 0.318379 0.922012 O\n0.192254 0.818276 0.423970 O\n0.273182 0.688453 0.064628 O\n0.774545 0.190422 0.562057 O\n0.892115 0.809526 0.104643 O\n0.393507 0.311539 0.602051 O\n0.899183 0.429090 0.663002 O\n0.393814 0.928538 0.164632 O\n0.767492 0.570901 0.003675 O\n0.272813 0.071402 0.501981 O\n0.190265 0.445349 0.977695 O\n0.719901 0.942480 0.488025 O\n0.476444 0.554690 0.688974 O\n0.946732 0.057483 0.178623 O\n0.563358 0.428878 0.324490 O\n0.066009 0.927625 0.828861 O\n0.103333 0.571110 0.342200 O\n0.600599 0.072351 0.837815 O\n",
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
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{
"id": "mp-13001",
"created_at": "2022-09-04T14:42:07.617812Z",
"structure_string": "Ba2 Ho1 Ta1 O6\n1.0\n0.000000 4.259635 4.259635\n4.259635 0.000000 4.259635\n4.259635 4.259635 0.000000\nBa Ho Ta O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ta\n0.736461 0.736461 0.263539 O\n0.736461 0.263539 0.736461 O\n0.263539 0.736461 0.263539 O\n0.736461 0.263539 0.263539 O\n0.263539 0.263539 0.736461 O\n0.263539 0.736461 0.736461 O\n",
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"formula_full": "Ba2 Ho1 Ta1 O6",
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{
"id": "mp-1204192",
"created_at": "2022-09-04T14:42:07.451744Z",
"structure_string": "Ba4 V4 Te4 O22\n1.0\n7.786780 0.000000 0.000000\n0.000000 7.696560 0.000000\n0.000000 0.615928 9.690538\nBa V Te O\n4 4 4 22\ndirect\n0.750000 0.365661 0.571738 Ba\n0.250000 0.634339 0.428262 Ba\n0.750000 0.631399 0.141805 Ba\n0.250000 0.368601 0.858195 Ba\n0.250000 0.815708 0.012390 V\n0.750000 0.184292 0.987610 V\n0.750000 0.889967 0.422984 V\n0.250000 0.110033 0.577016 V\n0.536249 0.786838 0.760020 Te\n0.036249 0.213162 0.239980 Te\n0.463751 0.213162 0.239980 Te\n0.963751 0.786838 0.760020 Te\n0.750000 0.693339 0.852334 O\n0.250000 0.306661 0.147666 O\n0.480435 0.581286 0.679449 O\n0.980435 0.418714 0.320551 O\n0.519565 0.418714 0.320551 O\n0.019565 0.581286 0.679449 O\n0.750000 0.838243 0.610202 O\n0.250000 0.161757 0.389798 O\n0.433334 0.696291 0.947834 O\n0.933334 0.303709 0.052166 O\n0.566666 0.303709 0.052166 O\n0.066666 0.696291 0.947834 O\n0.250000 0.017166 0.936092 O\n0.750000 0.982834 0.063908 O\n0.250000 0.820329 0.184685 O\n0.750000 0.179671 0.815315 O\n0.574853 0.795509 0.355569 O\n0.074853 0.204491 0.644431 O\n0.425147 0.204491 0.644431 O\n0.925147 0.795509 0.355569 O\n0.750000 0.115691 0.380445 O\n0.250000 0.884309 0.619555 O\n",
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{
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{
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{
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"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
"structure_string": "Co4 Mo4 H96 N24 Cl4 O28\n1.0\n8.537980 0.000000 0.000000\n0.000000 8.846672 0.000000\n0.000000 0.000000 18.699070\nCo Mo H N Cl O\n4 4 96 24 4 28\ndirect\n0.178535 0.750000 0.332416 Co\n0.321465 0.750000 0.832416 Co\n0.821465 0.250000 0.667584 Co\n0.678535 0.250000 0.167584 Co\n0.392172 0.750000 0.098821 Mo\n0.107828 0.750000 0.598821 Mo\n0.607828 0.250000 0.901179 Mo\n0.892172 0.250000 0.401179 Mo\n0.138476 0.501444 0.396719 H\n0.361524 0.998556 0.896719 H\n0.861524 0.001444 0.603281 H\n0.638476 0.498556 0.103281 H\n0.861524 0.498556 0.603281 H\n0.638476 0.001444 0.103281 H\n0.138476 0.998556 0.396719 H\n0.361524 0.501444 0.896719 H\n0.189458 0.632017 0.455710 H\n0.310542 0.867983 0.955710 H\n0.810542 0.132017 0.544290 H\n0.689458 0.367983 0.044290 H\n0.810542 0.367983 0.544290 H\n0.689458 0.132017 0.044290 H\n0.189458 0.867983 0.455710 H\n0.310542 0.632017 0.955710 H\n0.326612 0.551593 0.406102 H\n0.173388 0.948407 0.906102 H\n0.673388 0.051593 0.593898 H\n0.826612 0.448407 0.093898 H\n0.673388 0.448407 0.593898 H\n0.826612 0.051593 0.093898 H\n0.326612 0.948407 0.406102 H\n0.173388 0.551593 0.906102 H\n0.424923 0.750000 0.252836 H\n0.075077 0.750000 0.752836 H\n0.575077 0.250000 0.747164 H\n0.924923 0.250000 0.247164 H\n0.462053 0.657495 0.328446 H\n0.037947 0.842505 0.828446 H\n0.537947 0.157495 0.671554 H\n0.962053 0.342505 0.171554 H\n0.537947 0.342505 0.671554 H\n0.962053 0.157495 0.171554 H\n0.462053 0.842505 0.328446 H\n0.037947 0.657495 0.828446 H\n0.885633 0.750000 0.310251 H\n0.614367 0.750000 0.810251 H\n0.114367 0.250000 0.689749 H\n0.385633 0.250000 0.189749 H\n0.918969 0.844657 0.384806 H\n0.581031 0.655343 0.884806 H\n0.081031 0.344657 0.615194 H\n0.418969 0.155343 0.115194 H\n0.081031 0.155343 0.615194 H\n0.418969 0.344657 0.115194 H\n0.918969 0.655343 0.384806 H\n0.581031 0.844657 0.884806 H\n0.043291 0.626780 0.228778 H\n0.456709 0.873220 0.728778 H\n0.956709 0.126780 0.771222 H\n0.543291 0.373220 0.271222 H\n0.956709 0.373220 0.771222 H\n0.543291 0.126780 0.271222 H\n0.043291 0.873220 0.228778 H\n0.456709 0.626780 0.728778 H\n0.108021 0.492815 0.283384 H\n0.391979 0.007185 0.783384 H\n0.891979 0.992815 0.716616 H\n0.608021 0.507185 0.216616 H\n0.891979 0.507185 0.716616 H\n0.608021 0.992815 0.216616 H\n0.108021 0.007185 0.283384 H\n0.391979 0.492815 0.783384 H\n0.231502 0.573936 0.225441 H\n0.268498 0.926064 0.725441 H\n0.768498 0.073936 0.774559 H\n0.731502 0.426064 0.274559 H\n0.768498 0.426064 0.774559 H\n0.731502 0.073936 0.274559 H\n0.231502 0.926064 0.225441 H\n0.268498 0.573936 0.725441 H\n0.711642 0.750000 0.012538 H\n0.788358 0.750000 0.512538 H\n0.288358 0.250000 0.987462 H\n0.211642 0.250000 0.487462 H\n0.869089 0.750000 0.055280 H\n0.630911 0.750000 0.555280 H\n0.130911 0.250000 0.944720 H\n0.369089 0.250000 0.444720 H\n0.589415 0.437618 0.418542 H\n0.910585 0.062382 0.918542 H\n0.410585 0.937618 0.581458 H\n0.089415 0.562382 0.081458 H\n0.410585 0.562382 0.581458 H\n0.089415 0.937618 0.081458 H\n0.589415 0.062382 0.418542 H\n0.910585 0.437618 0.918542 H\n0.589534 0.605667 0.447787 H\n0.910466 0.894333 0.947787 H\n0.410466 0.105667 0.552213 H\n0.089534 0.394333 0.052213 H\n0.410466 0.394333 0.552213 H\n0.089534 0.105667 0.052213 H\n0.589534 0.894333 0.447787 H\n0.910466 0.605667 0.947787 H\n0.212193 0.591257 0.405440 N\n0.287807 0.908743 0.905440 N\n0.787807 0.091257 0.594560 N\n0.712193 0.408743 0.094560 N\n0.787807 0.408743 0.594560 N\n0.712193 0.091257 0.094560 N\n0.212193 0.908743 0.405440 N\n0.287807 0.591257 0.905440 N\n0.405588 0.750000 0.307042 N\n0.094412 0.750000 0.807042 N\n0.594412 0.250000 0.692958 N\n0.905588 0.250000 0.192958 N\n0.950748 0.750000 0.356762 N\n0.549252 0.750000 0.856762 N\n0.049252 0.250000 0.643238 N\n0.450748 0.250000 0.143238 N\n0.138349 0.593029 0.259337 N\n0.361651 0.906971 0.759337 N\n0.861651 0.093029 0.740663 N\n0.638349 0.406971 0.240663 N\n0.861651 0.406971 0.740663 N\n0.638349 0.093029 0.240663 N\n0.138349 0.906971 0.259337 N\n0.361651 0.593029 0.759337 N\n0.831244 0.750000 0.186352 Cl\n0.668756 0.750000 0.686352 Cl\n0.168756 0.250000 0.813648 Cl\n0.331244 0.250000 0.313648 Cl\n0.417167 0.914860 0.153826 O\n0.082833 0.585140 0.653826 O\n0.582833 0.414860 0.846174 O\n0.917167 0.085140 0.346174 O\n0.582833 0.085140 0.846174 O\n0.917167 0.414860 0.346174 O\n0.417167 0.585140 0.153826 O\n0.082833 0.914860 0.653826 O\n0.526615 0.750000 0.024595 O\n0.973385 0.750000 0.524595 O\n0.473385 0.250000 0.975405 O\n0.026615 0.250000 0.475405 O\n0.197326 0.750000 0.061887 O\n0.302674 0.750000 0.561887 O\n0.802674 0.250000 0.938113 O\n0.697326 0.250000 0.438113 O\n0.829427 0.750000 0.006016 O\n0.670573 0.750000 0.506016 O\n0.170573 0.250000 0.993984 O\n0.329427 0.250000 0.493984 O\n0.543900 0.538629 0.410715 O\n0.956100 0.961371 0.910715 O\n0.456100 0.038629 0.589285 O\n0.043900 0.461371 0.089285 O\n0.456100 0.461371 0.589285 O\n0.043900 0.038629 0.089285 O\n0.543900 0.961371 0.410715 O\n0.956100 0.538629 0.910715 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
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"Mo",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-Mo-N-O",
"density": 1.9307364401898082,
"density_atomic": 0.1132830456081333,
"volume": 1412.3914054488714,
"volume_molar": 5.316012407392084,
"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
"formula_reduced": "CoMoH24N6ClO7",
"formula_anonymous": "ABCD6E7F24",
"energy": -885.7648146400002,
"energy_per_atom": -5.536030091500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.04881464,
"band_gap": 3.4214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0823182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
},
{
"id": "mp-1187948",
"created_at": "2022-09-04T14:42:07.552250Z",
"structure_string": "Zn6 Ni2\n1.0\n2.661743 -4.610275 0.000000\n2.661743 4.610275 0.000000\n0.000000 0.000000 4.285566\nZn Ni\n6 2\ndirect\n0.829605 0.170395 0.750000 Zn\n0.340790 0.170395 0.750000 Zn\n0.829605 0.659210 0.750000 Zn\n0.170395 0.829605 0.250000 Zn\n0.659210 0.829605 0.250000 Zn\n0.170395 0.340790 0.250000 Zn\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zn",
"Ni"
],
"chemical_system": "Ni-Zn",
"density": 8.04919685273091,
"density_atomic": 0.07606044313259495,
"volume": 105.17950817159621,
"volume_molar": 7.917572540961534,
"formula_full": "Zn6 Ni2",
"formula_reduced": "Zn3Ni",
"formula_anonymous": "AB3",
"energy": -20.43139101,
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"updated_at": "2021-11-28T01:35:31.521000Z",
"spacegroup": 194
}
]
}