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{
"id": "mp-673151",
"created_at": "2022-09-04T14:47:21.141111Z",
"structure_string": "Cu8 P6 O24\n1.0\n7.399676 0.000000 0.000000\n-0.312959 7.866495 0.000000\n-3.544421 -3.344794 8.215237\nCu P O\n8 6 24\ndirect\n0.735697 0.475719 0.081782 Cu\n0.302715 0.614786 0.294485 Cu\n0.737408 0.102283 0.098275 Cu\n0.985319 0.205882 0.542108 Cu\n0.014681 0.794118 0.457892 Cu\n0.697285 0.385214 0.705515 Cu\n0.262592 0.897717 0.901725 Cu\n0.264303 0.524281 0.918218 Cu\n0.302389 0.544764 0.607670 P\n0.392274 0.138591 0.744739 P\n0.980477 0.750438 0.061329 P\n0.019523 0.249562 0.938671 P\n0.607726 0.861409 0.255261 P\n0.697611 0.455236 0.392330 P\n0.762037 0.333368 0.496901 O\n0.904663 0.927402 0.075913 O\n0.476474 0.455441 0.348167 O\n0.270724 0.642232 0.770129 O\n0.137056 0.738699 0.984405 O\n0.927391 0.270710 0.770486 O\n0.828935 0.943081 0.379823 O\n0.862944 0.261301 0.015595 O\n0.729276 0.357768 0.229871 O\n0.470049 0.851861 0.339352 O\n0.529951 0.148139 0.660648 O\n0.237963 0.666632 0.503099 O\n0.171065 0.056919 0.620177 O\n0.523526 0.544559 0.651833 O\n0.809423 0.575921 0.948706 O\n0.584982 0.659799 0.136702 O\n0.827923 0.646652 0.485291 O\n0.172077 0.353348 0.514709 O\n0.095337 0.072598 0.924087 O\n0.072609 0.729290 0.229514 O\n0.190577 0.424079 0.051294 O\n0.551754 0.987404 0.154552 O\n0.415018 0.340201 0.863298 O\n0.448246 0.012596 0.845448 O\n",
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{
"id": "mp-760040",
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"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.987785 0.000000 -0.000001\n0.000000 8.522614 0.000003\n-0.000001 0.000002 5.231492\nLi Mn O F\n4 4 4 8\ndirect\n0.000001 0.214340 0.749998 Li\n0.000000 0.823439 0.249999 Li\n0.499999 0.714333 0.249998 Li\n0.500000 0.323446 0.749999 Li\n0.999997 0.572716 0.749994 Mn\n0.999976 0.406042 0.250018 Mn\n0.500003 0.072716 0.249997 Mn\n0.500023 0.906067 0.750011 Mn\n0.181687 0.412341 0.567943 O\n0.318312 0.912344 0.067943 O\n0.681692 0.912343 0.432057 O\n0.818311 0.412340 0.932054 O\n0.229782 0.584752 0.097630 F\n0.228757 0.744633 0.585242 F\n0.271245 0.244628 0.085240 F\n0.270211 0.084755 0.597628 F\n0.729792 0.084756 0.902368 F\n0.728755 0.244628 0.414758 F\n0.771243 0.744632 0.914757 F\n0.770213 0.584753 0.402366 F\n",
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"formula_full": "Li4 Mn4 O4 F8",
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{
"id": "mp-1096853",
"created_at": "2022-09-04T14:47:21.091816Z",
"structure_string": "Ba2 Nb1 Fe1 O6\n1.0\n0.000000 4.779129 4.779129\n4.779129 0.000000 4.779129\n4.779129 4.779129 0.000000\nBa Nb Fe O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ba2 Nb1 Fe1 O6",
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},
{
"id": "mp-996981",
"created_at": "2022-09-04T14:47:21.097273Z",
"structure_string": "Tl1 Au1 O2\n1.0\n6.412339 -1.769088 0.000000\n6.412339 1.769088 0.000000\n5.924269 0.000000 3.025029\nTl Au O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n0.892224 0.892224 0.892224 O\n0.107776 0.107776 0.107776 O\n",
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"spacegroup": 166
},
{
"id": "mp-715262",
"created_at": "2022-09-04T14:47:21.099396Z",
"structure_string": "Fe2 O2\n1.0\n-2.265717 -2.083392 0.000000\n0.000000 2.083392 2.265716\n-2.265716 4.166785 -2.265716\nFe O\n2 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.250000 O\n0.250000 0.750000 0.750000 O\n",
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"formula_full": "Fe2 O2",
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{
"id": "mp-753895",
"created_at": "2022-09-04T14:47:21.103343Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n8.373663 0.000000 0.000000\n0.000000 4.862644 0.000000\n0.000000 4.436004 6.556317\nLi Mn P O\n2 2 4 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.172839 0.785440 0.240560 P\n0.672839 0.214560 0.259440 P\n0.327161 0.785440 0.740560 P\n0.827161 0.214560 0.759440 P\n0.357890 0.793745 0.267807 O\n0.096423 0.699719 0.440918 O\n0.370278 0.521407 0.696456 O\n0.130029 0.133950 0.051350 O\n0.870278 0.478593 0.803544 O\n0.630029 0.866050 0.448650 O\n0.596423 0.300281 0.059082 O\n0.857890 0.206255 0.232193 O\n0.142110 0.793745 0.767807 O\n0.403577 0.699719 0.940918 O\n0.369971 0.133950 0.551350 O\n0.129722 0.521407 0.196456 O\n0.869971 0.866050 0.948650 O\n0.629722 0.478593 0.303544 O\n0.903577 0.300281 0.559082 O\n0.642110 0.206255 0.732193 O\n",
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"formula_full": "Li2 Mn2 P4 O16",
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{
"id": "mp-1174936",
"created_at": "2022-09-04T14:47:21.106505Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.807389 0.000000 0.000000\n-1.451383 6.393940 0.000000\n-2.888300 -1.449786 5.743190\nLi Mn Co O\n7 2 3 12\ndirect\n0.255432 0.343257 0.832254 Li\n0.743933 0.995408 0.502205 Li\n0.247804 0.665216 0.167868 Li\n0.746157 0.339918 0.831037 Li\n0.254524 0.992861 0.500425 Li\n0.746025 0.660909 0.158384 Li\n0.499889 0.665693 0.670280 Li\n0.996462 0.998444 0.995897 Mn\n0.501387 0.996547 0.997873 Mn\n0.017444 0.343837 0.347393 Co\n0.003320 0.656123 0.664328 Co\n0.507804 0.356757 0.343087 Co\n0.365288 0.010924 0.224000 O\n0.889695 0.689537 0.908459 O\n0.349743 0.320652 0.561174 O\n0.858606 0.997609 0.217355 O\n0.377446 0.689578 0.918864 O\n0.869281 0.333651 0.578086 O\n0.111787 0.663964 0.428724 O\n0.635498 0.313110 0.095631 O\n0.139050 0.999402 0.777265 O\n0.621702 0.651619 0.413079 O\n0.121718 0.313970 0.086876 O\n0.640005 0.001014 0.779456 O\n",
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{
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"structure_string": "Li2 V5 Cu1 O12\n1.0\n-1.581251 1.421137 5.263700\n6.918278 -0.473164 -0.053431\n-1.207160 6.828696 0.053632\nLi V Cu O\n2 5 1 12\ndirect\n0.250013 0.285855 0.285831 Li\n0.749997 0.725866 0.725854 Li\n0.250020 0.924820 0.924779 V\n0.735164 0.182356 0.623753 V\n0.764848 0.623776 0.182391 V\n0.208244 0.384358 0.836980 V\n0.291764 0.836980 0.384375 V\n0.749891 0.106397 0.106634 Cu\n0.641031 0.016447 0.801092 O\n0.858997 0.801111 0.016431 O\n0.670788 0.030314 0.396160 O\n0.829222 0.396236 0.030360 O\n0.168181 0.201006 0.001206 O\n0.331827 0.001237 0.200989 O\n0.564587 0.370921 0.690637 O\n0.935420 0.690668 0.370985 O\n0.071241 0.290146 0.593214 O\n0.428760 0.593265 0.290158 O\n0.310609 0.652196 0.885967 O\n0.189394 0.886041 0.652201 O\n",
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{
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"structure_string": "Sr4 B16 Ru14\n1.0\n6.467351 0.000000 0.000000\n0.000000 6.467351 0.000000\n0.000000 0.000000 10.213335\nSr B Ru\n4 16 14\ndirect\n0.731827 0.890528 0.000000 Sr\n0.109472 0.731827 0.500000 Sr\n0.890528 0.268173 0.500000 Sr\n0.268173 0.109472 0.000000 Sr\n0.500000 0.000000 0.588559 B\n0.500000 0.000000 0.411441 B\n0.897788 0.275934 0.169019 B\n0.102212 0.724066 0.830981 B\n0.500000 0.500000 0.340711 B\n0.500000 0.500000 0.840711 B\n0.275934 0.102212 0.669019 B\n0.102212 0.724066 0.169019 B\n0.275934 0.102212 0.330981 B\n0.897788 0.275934 0.830981 B\n0.500000 0.500000 0.659289 B\n0.500000 0.500000 0.159289 B\n0.000000 0.500000 0.911441 B\n0.724066 0.897788 0.669019 B\n0.724066 0.897788 0.330981 B\n0.000000 0.500000 0.088559 B\n0.205683 0.394394 0.756182 Ru\n0.406543 0.287445 0.500000 Ru\n0.394394 0.794317 0.256182 Ru\n0.205683 0.394394 0.243818 Ru\n0.593457 0.712555 0.500000 Ru\n0.605606 0.205683 0.743818 Ru\n0.287445 0.593457 0.000000 Ru\n0.712555 0.406543 0.000000 Ru\n0.794317 0.605606 0.243818 Ru\n0.794317 0.605606 0.756182 Ru\n0.394394 0.794317 0.743818 Ru\n0.000000 0.000000 0.250000 Ru\n0.605606 0.205683 0.256182 Ru\n0.000000 0.000000 0.750000 Ru\n",
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{
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{
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"created_at": "2022-09-04T14:47:21.136101Z",
"structure_string": "Ba2 Li2 B18 O30\n1.0\n6.526649 -5.541028 0.000000\n6.526649 5.541028 0.000000\n1.822398 0.000000 8.365345\nBa Li B O\n2 2 18 30\ndirect\n0.985612 0.985612 0.985612 Ba\n0.485612 0.485612 0.485612 Ba\n0.205749 0.205749 0.205749 Li\n0.705749 0.705749 0.705749 Li\n0.081691 0.614941 0.739314 B\n0.614941 0.739314 0.081691 B\n0.739314 0.081691 0.614941 B\n0.114941 0.581691 0.239314 B\n0.239314 0.114941 0.581691 B\n0.581691 0.239314 0.114941 B\n0.174126 0.323123 0.763003 B\n0.323123 0.763003 0.174126 B\n0.763003 0.174126 0.323123 B\n0.823123 0.674126 0.263003 B\n0.263003 0.823123 0.674126 B\n0.674126 0.263003 0.823123 B\n0.890841 0.428451 0.752468 B\n0.428451 0.752468 0.890841 B\n0.752468 0.890841 0.428450 B\n0.928451 0.390841 0.252468 B\n0.252468 0.928451 0.390841 B\n0.390841 0.252468 0.928451 B\n0.238429 0.238264 0.911025 O\n0.238264 0.911025 0.238429 O\n0.911025 0.238429 0.238264 O\n0.738264 0.738429 0.411025 O\n0.411025 0.738264 0.738429 O\n0.738429 0.411025 0.738264 O\n0.202438 0.490772 0.740925 O\n0.490772 0.740925 0.202438 O\n0.740925 0.202438 0.490772 O\n0.990772 0.702438 0.240925 O\n0.240925 0.990772 0.702438 O\n0.702438 0.240925 0.990772 O\n0.246531 0.266029 0.607758 O\n0.266029 0.607758 0.246531 O\n0.607758 0.246531 0.266029 O\n0.766029 0.746531 0.107758 O\n0.107758 0.766029 0.746531 O\n0.746531 0.107758 0.766029 O\n0.003916 0.303056 0.790062 O\n0.303056 0.790062 0.003916 O\n0.790062 0.003916 0.303056 O\n0.803056 0.503916 0.290062 O\n0.290062 0.803056 0.503916 O\n0.503916 0.290062 0.803056 O\n0.925443 0.587094 0.729940 O\n0.587094 0.729940 0.925443 O\n0.729940 0.925443 0.587094 O\n0.087094 0.425443 0.229940 O\n0.229940 0.087094 0.425443 O\n0.425443 0.229940 0.087094 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "B-Ba-Li-O",
"density": 2.6432195691357783,
"density_atomic": 0.08594267940123514,
"volume": 605.0544428249775,
"volume_molar": 7.007159657991129,
"formula_full": "Ba2 Li2 B18 O30",
"formula_reduced": "BaLi(B3O5)3",
"formula_anonymous": "ABC9D15",
"energy": -429.14240502000007,
"energy_per_atom": -8.252738558076924,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.53240502,
"band_gap": 5.8511,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0062098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.077000Z",
"spacegroup": 161
},
{
"id": "mp-22094",
"created_at": "2022-09-04T14:47:21.026765Z",
"structure_string": "Tl4 Ru4 O14\n1.0\n0.000000 5.191769 5.191769\n5.191769 0.000000 5.191769\n5.191769 5.191769 0.000000\nTl Ru O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Tl\n0.125000 0.625000 0.125000 Tl\n0.625000 0.125000 0.125000 Tl\n0.125000 0.125000 0.125000 Tl\n0.625000 0.625000 0.125000 Ru\n0.625000 0.125000 0.625000 Ru\n0.125000 0.625000 0.625000 Ru\n0.625000 0.625000 0.625000 Ru\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.554256 0.945744 0.554256 O\n0.304256 0.695744 0.304256 O\n0.554256 0.554256 0.945744 O\n0.945744 0.554256 0.554256 O\n0.554256 0.945744 0.945744 O\n0.945744 0.945744 0.554256 O\n0.945744 0.554256 0.945744 O\n0.695744 0.304256 0.304256 O\n0.304256 0.695744 0.695744 O\n0.695744 0.304256 0.695744 O\n0.304256 0.304256 0.695744 O\n0.695744 0.695744 0.304256 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ru",
"O"
],
"chemical_system": "O-Ru-Tl",
"density": 8.577933621766212,
"density_atomic": 0.07860435390707086,
"volume": 279.88271522477316,
"volume_molar": 7.661332306248087,
"formula_full": "Tl4 Ru4 O14",
"formula_reduced": "Tl2Ru2O7",
"formula_anonymous": "A2B2C7",
"energy": -144.55255513999998,
"energy_per_atom": -6.570570688181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.93455514,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0155788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.205000Z",
"spacegroup": 227
}
]
}