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{
"id": "mp-767762",
"created_at": "2022-09-04T14:45:10.258758Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n4.568811 7.925995 0.000000\n-4.568811 7.925995 0.000000\n0.000000 5.635162 10.424497\nLi Mn B O\n10 12 12 36\ndirect\n0.904055 0.375969 0.665818 Li\n0.912873 0.415959 0.913355 Li\n0.233309 0.711545 0.670413 Li\n0.415959 0.912873 0.413355 Li\n0.240025 0.753285 0.914589 Li\n0.579110 0.037666 0.664482 Li\n0.711545 0.233309 0.170413 Li\n0.753285 0.240025 0.414589 Li\n0.037666 0.579110 0.164482 Li\n0.375969 0.904055 0.165818 Li\n0.905221 0.773860 0.881513 Mn\n0.567326 0.395276 0.634664 Mn\n0.595186 0.406995 0.886181 Mn\n0.721066 0.918072 0.127752 Mn\n0.918072 0.721066 0.627752 Mn\n0.773860 0.905221 0.381513 Mn\n0.247976 0.062609 0.633608 Mn\n0.096282 0.276300 0.383764 Mn\n0.276300 0.096282 0.883764 Mn\n0.395276 0.567326 0.134664 Mn\n0.406995 0.595186 0.386181 Mn\n0.062609 0.247976 0.133608 Mn\n0.905788 0.066473 0.626765 B\n0.945335 0.090551 0.877213 B\n0.749067 0.601144 0.372621 B\n0.255947 0.436593 0.876560 B\n0.576025 0.723830 0.625908 B\n0.601144 0.749067 0.872621 B\n0.392428 0.239394 0.132472 B\n0.436593 0.255947 0.376560 B\n0.723830 0.576025 0.125908 B\n0.239394 0.392428 0.632472 B\n0.066473 0.905788 0.126765 B\n0.090551 0.945335 0.377213 B\n0.981891 0.883683 0.676681 O\n0.848458 0.989084 0.929005 O\n0.001342 0.165930 0.594357 O\n0.862691 0.268572 0.862997 O\n0.436812 0.352274 0.837788 O\n0.650739 0.499973 0.422921 O\n0.925066 0.527665 0.352088 O\n0.826401 0.671423 0.087345 O\n0.657529 0.542279 0.669921 O\n0.664017 0.786192 0.339631 O\n0.176495 0.614832 0.862990 O\n0.786192 0.664017 0.839631 O\n0.499973 0.650739 0.922921 O\n0.406292 0.805124 0.615240 O\n0.671423 0.826401 0.587345 O\n0.883683 0.981891 0.176681 O\n0.462415 0.067555 0.136097 O\n0.007538 0.129299 0.339716 O\n0.527665 0.925066 0.852088 O\n0.129299 0.007538 0.839716 O\n0.338977 0.156844 0.423131 O\n0.614832 0.176495 0.362990 O\n0.503957 0.324776 0.094326 O\n0.741826 0.146010 0.607474 O\n0.211404 0.335060 0.167275 O\n0.805124 0.406292 0.115240 O\n0.335060 0.211404 0.667275 O\n0.352274 0.436812 0.337788 O\n0.156844 0.338977 0.923131 O\n0.067555 0.462415 0.636097 O\n0.324776 0.503957 0.594326 O\n0.542279 0.657529 0.169921 O\n0.146010 0.741826 0.107474 O\n0.989084 0.848458 0.429005 O\n0.268572 0.862691 0.362997 O\n0.165930 0.001342 0.094357 O\n",
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"elements": [
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],
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"density": 3.1547888767199934,
"density_atomic": 0.09271626942900317,
"volume": 754.9915503621725,
"volume_molar": 6.495236269845187,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -561.0977550800001,
"energy_per_atom": -8.015682215428573,
"energy_above_hull": null,
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"energy_uncorrected": -516.34975508,
"band_gap": 3.1684,
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"updated_at": "2021-11-28T01:36:49.782000Z",
"spacegroup": 9
},
{
"id": "mp-1190319",
"created_at": "2022-09-04T14:45:08.284980Z",
"structure_string": "In4 Ge4 O14\n1.0\n0.000000 4.945176 4.945176\n4.945176 0.000000 4.945176\n4.945176 4.945176 0.000000\nIn Ge O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.125000 0.125000 0.125000 In\n0.125000 0.625000 0.625000 Ge\n0.625000 0.125000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n0.625000 0.625000 0.625000 Ge\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.703843 0.703843 0.296157 O\n0.296157 0.296157 0.703843 O\n0.703843 0.296157 0.703843 O\n0.296157 0.703843 0.296157 O\n0.296157 0.703843 0.703843 O\n0.703843 0.296157 0.296157 O\n0.546157 0.546157 0.953843 O\n0.953843 0.953843 0.546157 O\n0.546157 0.953843 0.546157 O\n0.953843 0.546157 0.953843 O\n0.953843 0.546157 0.546157 O\n0.546157 0.953843 0.953843 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ge-In-O",
"density": 6.6858116618913215,
"density_atomic": 0.09095936641983286,
"volume": 241.8662405634688,
"volume_molar": 6.620693389841959,
"formula_full": "In4 Ge4 O14",
"formula_reduced": "In2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -143.66593081,
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"spacegroup": 227
},
{
"id": "mp-714973",
"created_at": "2022-09-04T14:45:13.187619Z",
"structure_string": "K4 Nb6 Br18\n1.0\n8.913205 5.397664 0.000000\n-8.913205 5.397664 0.000000\n0.000000 4.299349 9.379891\nK Nb Br\n4 6 18\ndirect\n0.731890 0.054999 0.827511 K\n0.944915 0.270562 0.166432 K\n0.271531 0.945940 0.171434 K\n0.048074 0.727244 0.828877 K\n0.451359 0.282898 0.635051 Nb\n0.716969 0.548516 0.365712 Nb\n0.540172 0.710903 0.370501 Nb\n0.292252 0.454188 0.631179 Nb\n0.611887 0.609727 0.625721 Nb\n0.383657 0.388045 0.379190 Nb\n0.005436 0.611133 0.176167 Br\n0.392429 0.000433 0.815577 Br\n0.814273 0.819721 0.173771 Br\n0.185801 0.181455 0.828815 Br\n0.620765 0.420735 0.185547 Br\n0.585030 0.376386 0.813500 Br\n0.381041 0.589677 0.812840 Br\n0.409587 0.615418 0.190547 Br\n0.305132 0.103073 0.509666 Br\n0.905924 0.695088 0.485613 Br\n0.694853 0.898497 0.491530 Br\n0.102276 0.311634 0.509252 Br\n0.290378 0.705412 0.499254 Br\n0.704265 0.293287 0.505201 Br\n0.769441 0.774019 0.784351 Br\n0.226893 0.226872 0.209414 Br\n0.611628 0.004788 0.176391 Br\n0.994679 0.388883 0.823938 Br\n",
"nsites": 28,
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"elements": [
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"Nb",
"Br"
],
"chemical_system": "Br-K-Nb",
"density": 3.959539849031222,
"density_atomic": 0.031023479273877344,
"volume": 902.542224642637,
"volume_molar": 19.411558280862504,
"formula_full": "K4 Nb6 Br18",
"formula_reduced": "K2(NbBr3)3",
"formula_anonymous": "A2B3C9",
"energy": -136.63589433,
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"updated_at": "2021-11-28T01:36:55.237000Z",
"spacegroup": 1
},
{
"id": "mp-1078982",
"created_at": "2022-09-04T14:45:09.189203Z",
"structure_string": "Yb2 Cu2 Sb4\n1.0\n4.396784 0.000000 0.000000\n0.000000 4.396784 0.000000\n0.000000 0.000000 9.693718\nYb Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.737617 Yb\n0.500000 0.000000 0.262383 Yb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.346659 Sb\n0.500000 0.000000 0.653341 Sb\n",
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"elements": [
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],
"chemical_system": "Cu-Sb-Yb",
"density": 8.508550558800435,
"density_atomic": 0.04269031351108315,
"volume": 187.3961407644163,
"volume_molar": 14.10657421955111,
"formula_full": "Yb2 Cu2 Sb4",
"formula_reduced": "YbCuSb2",
"formula_anonymous": "ABC2",
"energy": -32.71271065,
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},
{
"id": "mp-1078183",
"created_at": "2022-09-04T14:45:13.237800Z",
"structure_string": "Ca1 Ni5 H1\n1.0\n2.520584 4.285747 0.000000\n-2.520584 4.285747 0.000000\n0.000000 0.074637 3.973997\nCa Ni H\n1 5 1\ndirect\n0.996049 0.996049 0.979809 Ca\n0.340190 0.340190 0.011554 Ni\n0.661921 0.661921 0.009759 Ni\n0.500292 0.500292 0.512514 Ni\n0.511015 0.991821 0.517207 Ni\n0.991821 0.511015 0.517207 Ni\n0.202886 0.202886 0.305855 H\n",
"nsites": 7,
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"elements": [
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"density": 6.470363991538867,
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"volume": 85.85888327802719,
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"formula_full": "Ca1 Ni5 H1",
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"formula_anonymous": "ABC5",
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"spacegroup": 8
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{
"id": "mp-1097500",
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"structure_string": "Li1 Ga1 Hg2\n1.0\n-5.539625 5.540474 7.790277\n5.539625 -5.540474 7.790277\n5.539625 5.540474 -7.790277\nLi Ga Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Ga\n0.756542 0.000000 0.756542 Hg\n0.243458 0.000000 0.243458 Hg\n",
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"volume": 956.4013473752066,
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"formula_full": "Li1 Ga1 Hg2",
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{
"id": "mp-758229",
"created_at": "2022-09-04T14:45:09.190516Z",
"structure_string": "Ti2 Cu6 O8\n1.0\n11.551857 0.000000 0.000000\n0.000000 3.089723 0.000000\n0.000000 2.681600 5.256271\nTi Cu O\n2 6 8\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cu\n0.248813 0.692996 0.826869 Cu\n0.751187 0.307004 0.173131 Cu\n0.500000 0.000000 0.000000 Cu\n0.251187 0.692996 0.326869 Cu\n0.748813 0.307004 0.673131 Cu\n0.405729 0.755367 0.802519 O\n0.089215 0.644944 0.841824 O\n0.910785 0.355056 0.158176 O\n0.594271 0.244633 0.197481 O\n0.410785 0.644944 0.341824 O\n0.094271 0.755367 0.302519 O\n0.589215 0.355056 0.658176 O\n0.905729 0.244633 0.697481 O\n",
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"formula_full": "Ti2 Cu6 O8",
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{
"id": "mp-1041451",
"created_at": "2022-09-04T14:45:13.012997Z",
"structure_string": "Ca2 Cr8 O18\n1.0\n8.457083 0.000000 0.000000\n0.000000 8.457083 0.000000\n0.000000 0.000000 5.186408\nCa Cr O\n2 8 18\ndirect\n0.500000 0.000000 0.138658 Ca\n0.000000 0.500000 0.861342 Ca\n0.590780 0.288213 0.610342 Cr\n0.711787 0.590780 0.389658 Cr\n0.211787 0.090780 0.610342 Cr\n0.090780 0.788213 0.389658 Cr\n0.409220 0.711787 0.610342 Cr\n0.788213 0.909220 0.610342 Cr\n0.909220 0.211787 0.389658 Cr\n0.288213 0.409220 0.389658 Cr\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.237219 0.428603 0.078476 O\n0.928603 0.262781 0.078476 O\n0.071397 0.737219 0.078476 O\n0.762781 0.571397 0.078476 O\n0.262781 0.071397 0.921524 O\n0.571397 0.237219 0.921524 O\n0.428603 0.762781 0.921524 O\n0.737219 0.928603 0.921524 O\n0.604179 0.788862 0.464437 O\n0.288862 0.895821 0.464437 O\n0.711138 0.104179 0.464437 O\n0.395821 0.211138 0.464437 O\n0.104179 0.288862 0.535563 O\n0.211138 0.604179 0.535563 O\n0.788862 0.395821 0.535563 O\n0.895821 0.711138 0.535563 O\n",
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{
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"structure_string": "Cs6 Sc2 F12\n1.0\n6.808111 0.000000 0.000000\n0.000000 6.808111 0.000000\n0.000000 0.000000 9.926291\nCs Sc F\n6 2 12\ndirect\n0.000000 0.500000 0.250000 Cs\n0.000000 0.500000 0.750000 Cs\n0.500000 0.000000 0.250000 Cs\n0.500000 0.000000 0.750000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.137709 0.267027 0.000000 F\n0.862291 0.732973 0.000000 F\n0.732973 0.137709 0.000000 F\n0.362291 0.767027 0.500000 F\n0.267027 0.862291 0.000000 F\n0.637709 0.232973 0.500000 F\n0.767027 0.637709 0.500000 F\n0.232973 0.362291 0.500000 F\n0.000000 0.000000 0.206448 F\n0.000000 0.000000 0.793552 F\n0.500000 0.500000 0.293552 F\n0.500000 0.500000 0.706448 F\n",
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{
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