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{
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"results": [
{
"id": "mp-1191261",
"created_at": "2022-09-04T14:48:15.566727Z",
"structure_string": "Hg2 Sb2 O2 F16\n1.0\n6.396427 0.079492 0.166758\n2.120933 6.668339 0.512751\n-0.794492 -0.250686 9.705054\nHg Sb O F\n2 2 2 16\ndirect\n0.961864 0.936478 0.621463 Hg\n0.038136 0.063522 0.378537 Hg\n0.700780 0.691908 0.315830 Sb\n0.299220 0.308092 0.684170 Sb\n0.863161 0.857444 0.874452 O\n0.136839 0.142556 0.125548 O\n0.708987 0.422218 0.366771 F\n0.291013 0.577782 0.633229 F\n0.729752 0.618430 0.130090 F\n0.270248 0.381570 0.869910 F\n0.699159 0.960742 0.262242 F\n0.300841 0.039258 0.737758 F\n0.666527 0.770501 0.504670 F\n0.333473 0.229499 0.495330 F\n0.013391 0.622157 0.352599 F\n0.986609 0.377843 0.647401 F\n0.382348 0.781802 0.286821 F\n0.617652 0.218198 0.713179 F\n0.780173 0.692834 0.855375 F\n0.219827 0.307166 0.144625 F\n0.935349 0.222723 0.041331 F\n0.064651 0.777277 0.958669 F\n",
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"energy": -89.996398,
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"spacegroup": 2
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{
"id": "mp-1224104",
"created_at": "2022-09-04T14:48:15.567572Z",
"structure_string": "Ho1 Ti1 Fe11\n1.0\n-2.353698 4.241522 4.248320\n2.353698 -4.241522 4.248320\n2.353698 4.241522 -4.248320\nHo Ti Fe\n1 1 11\ndirect\n0.006379 0.000000 0.006379 Ho\n0.633299 0.000000 0.633299 Ti\n0.499685 0.497862 0.500324 Fe\n0.499685 0.999361 0.001823 Fe\n0.002462 0.000639 0.500324 Fe\n0.002462 0.502138 0.001823 Fe\n0.227238 0.500000 0.727238 Fe\n0.776179 0.500000 0.276179 Fe\n0.777536 0.278274 0.499262 Fe\n0.220988 0.721726 0.499262 Fe\n0.354544 0.000000 0.354544 Fe\n0.356711 0.356940 0.999772 Fe\n0.642832 0.643060 0.999772 Fe\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Fe-Ho-Ti",
"density": 8.095681428644463,
"density_atomic": 0.07662909149820403,
"volume": 169.64836390243102,
"volume_molar": 7.858817900954943,
"formula_full": "Ho1 Ti1 Fe11",
"formula_reduced": "HoTiFe11",
"formula_anonymous": "ABC11",
"energy": -106.69821923,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:46.189000Z",
"spacegroup": 44
},
{
"id": "mp-774430",
"created_at": "2022-09-04T14:48:15.568944Z",
"structure_string": "Li4 Mn2 F8\n1.0\n1.488183 -4.828663 0.000000\n1.488183 4.828663 0.000000\n0.000000 0.000000 9.901723\nLi Mn F\n4 2 8\ndirect\n0.625732 0.374268 0.438901 Li\n0.625732 0.374268 0.061099 Li\n0.374268 0.625732 0.561099 Li\n0.374268 0.625732 0.938901 Li\n0.881967 0.118033 0.250000 Mn\n0.118033 0.881967 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.541627 0.458373 0.250000 F\n0.721037 0.278963 0.618054 F\n0.721037 0.278963 0.881946 F\n0.458373 0.541627 0.750000 F\n0.278963 0.721037 0.118054 F\n0.278963 0.721037 0.381946 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3795946390324043,
"density_atomic": 0.09837936877608182,
"volume": 142.30625967793063,
"volume_molar": 6.121345191497219,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.70533179,
"energy_per_atom": -5.978952270714286,
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"band_gap": 4.3323,
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"updated_at": "2021-11-28T01:38:45.321000Z",
"spacegroup": 63
},
{
"id": "mp-644899",
"created_at": "2022-09-04T14:48:15.571669Z",
"structure_string": "U8 Ir8\n1.0\n4.676288 0.000000 0.000000\n1.371998 6.604661 0.000000\n1.372171 1.573930 10.043497\nU Ir\n8 8\ndirect\n0.750767 0.967677 0.271441 U\n0.249233 0.032323 0.728559 U\n0.391111 0.539560 0.255606 U\n0.608889 0.460440 0.744394 U\n0.810097 0.006568 0.595933 U\n0.189903 0.993432 0.404067 U\n0.233364 0.395474 0.592707 U\n0.766636 0.604526 0.407293 U\n0.105019 0.273213 0.913921 Ir\n0.894981 0.726787 0.086079 Ir\n0.431779 0.697709 0.952289 Ir\n0.568221 0.302291 0.047711 Ir\n0.698763 0.021500 0.884343 Ir\n0.301237 0.978500 0.115657 Ir\n0.983508 0.670844 0.810772 Ir\n0.016492 0.329156 0.189228 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"U",
"Ir"
],
"chemical_system": "Ir-U",
"density": 18.4254922489868,
"density_atomic": 0.051580226728492634,
"volume": 310.19638754634803,
"volume_molar": 11.675289431547618,
"formula_full": "U8 Ir8",
"formula_reduced": "UIr",
"formula_anonymous": "AB",
"energy": -162.08483523,
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"updated_at": "2021-11-28T01:40:09.718000Z",
"spacegroup": 2
},
{
"id": "mp-759062",
"created_at": "2022-09-04T14:48:15.575723Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n5.163852 -0.000017 -0.040121\n-2.581941 4.709864 0.020069\n0.066382 0.000018 8.655273\nLi Co P O\n2 2 2 8\ndirect\n0.130731 0.350173 0.008482 Li\n0.780563 0.649836 0.508485 Li\n0.296852 0.667180 0.317726 Co\n0.629669 0.332815 0.817723 Co\n0.292113 0.651965 0.693792 P\n0.640147 0.348038 0.193788 P\n0.966876 0.595125 0.683200 O\n0.393612 0.602891 0.531659 O\n0.305039 0.434134 0.809142 O\n0.500322 0.954143 0.747403 O\n0.371757 0.404873 0.183201 O\n0.790721 0.397124 0.031668 O\n0.870888 0.565844 0.309143 O\n0.546171 0.045860 0.247389 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.537465483345449,
"density_atomic": 0.06650281315348956,
"volume": 210.51741025883783,
"volume_molar": 9.05546769292421,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -101.38532305,
"energy_per_atom": -7.241808789285714,
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"updated_at": "2021-11-28T01:40:06.417000Z",
"spacegroup": 9
},
{
"id": "mp-20085",
"created_at": "2022-09-04T14:48:15.576999Z",
"structure_string": "La2 Ti2 Ge6\n1.0\n3.172049 -5.494149 0.000000\n3.172049 5.494149 0.000000\n0.000000 0.000000 5.924970\nLa Ti Ge\n2 2 6\ndirect\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.196931 0.803069 0.250000 Ge\n0.803069 0.606138 0.750000 Ge\n0.196931 0.393862 0.250000 Ge\n0.803069 0.196931 0.750000 Ge\n0.393862 0.196931 0.750000 Ge\n0.606138 0.803069 0.250000 Ge\n",
"nsites": 10,
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"elements": [
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"Ti",
"Ge"
],
"chemical_system": "Ge-La-Ti",
"density": 6.508003004787604,
"density_atomic": 0.04842208971033963,
"volume": 206.51731595682637,
"volume_molar": 12.436763460694026,
"formula_full": "La2 Ti2 Ge6",
"formula_reduced": "LaTiGe3",
"formula_anonymous": "ABC3",
"energy": -60.58804812,
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"updated_at": "2021-11-28T01:40:04.337000Z",
"spacegroup": 194
},
{
"id": "mp-20446",
"created_at": "2022-09-04T14:48:15.582959Z",
"structure_string": "Sn1 Pt3 C1\n1.0\n4.298023 0.000000 0.000000\n0.000000 4.298023 0.000000\n0.000000 0.000000 4.298023\nSn Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"elements": [
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"Pt",
"C"
],
"chemical_system": "C-Pt-Sn",
"density": 14.974052617303999,
"density_atomic": 0.0629743652517854,
"volume": 79.39738622229692,
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"formula_full": "Sn1 Pt3 C1",
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"energy": -29.73618088,
"energy_per_atom": -5.947236176,
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"updated_at": "2021-11-28T01:38:31.788000Z",
"spacegroup": 221
},
{
"id": "mp-1147647",
"created_at": "2022-09-04T14:48:15.596330Z",
"structure_string": "Na1 Br1 O2\n1.0\n4.082227 0.000000 0.000000\n0.000000 4.082227 0.000000\n0.000000 0.000000 3.397431\nNa Br O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 4,
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"elements": [
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"formula_full": "Na1 Br1 O2",
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"spacegroup": 123
},
{
"id": "mp-667338",
"created_at": "2022-09-04T14:48:15.602451Z",
"structure_string": "Pb12 N72\n1.0\n6.730475 0.000000 0.000000\n0.000000 11.543127 0.000000\n0.000000 0.000000 16.492396\nPb N\n12 72\ndirect\n0.441540 0.636451 0.750000 Pb\n0.058460 0.136451 0.250000 Pb\n0.340631 0.876793 0.411007 Pb\n0.840631 0.623207 0.088993 Pb\n0.659369 0.123207 0.911007 Pb\n0.159369 0.376793 0.588993 Pb\n0.659369 0.123207 0.588993 Pb\n0.941540 0.863549 0.750000 Pb\n0.159369 0.376793 0.911007 Pb\n0.840631 0.623207 0.411007 Pb\n0.558460 0.363549 0.250000 Pb\n0.340631 0.876793 0.088993 Pb\n0.148855 0.713953 0.865992 N\n0.934329 0.236573 0.998697 N\n0.157974 0.001154 0.909670 N\n0.148855 0.713953 0.634008 N\n0.007558 0.005866 0.627973 N\n0.109452 0.738063 0.933391 N\n0.065671 0.763427 0.001303 N\n0.851145 0.286047 0.134008 N\n0.657974 0.498846 0.909670 N\n0.652552 0.780411 0.321802 N\n0.163466 0.407476 0.250000 N\n0.346463 0.221461 0.750000 N\n0.808260 0.503321 0.946531 N\n0.836534 0.592524 0.750000 N\n0.308260 0.996679 0.946531 N\n0.890548 0.261937 0.433391 N\n0.390548 0.238063 0.066609 N\n0.351145 0.213953 0.365992 N\n0.361890 0.986099 0.250000 N\n0.152552 0.719589 0.321802 N\n0.851145 0.286047 0.365992 N\n0.191740 0.496679 0.446531 N\n0.808260 0.503321 0.553469 N\n0.016186 0.460977 0.250000 N\n0.507558 0.494134 0.627973 N\n0.492442 0.505866 0.127973 N\n0.342026 0.501154 0.409670 N\n0.890548 0.261937 0.066609 N\n0.347448 0.219589 0.678198 N\n0.663466 0.092524 0.250000 N\n0.347448 0.219589 0.821802 N\n0.842026 0.998846 0.090330 N\n0.565671 0.736573 0.001303 N\n0.609452 0.761937 0.933391 N\n0.657974 0.498846 0.590330 N\n0.109452 0.738063 0.566609 N\n0.983814 0.539023 0.750000 N\n0.342026 0.501154 0.090330 N\n0.336534 0.907476 0.750000 N\n0.492442 0.505866 0.372027 N\n0.992442 0.994134 0.127973 N\n0.691740 0.003321 0.446531 N\n0.691740 0.003321 0.053469 N\n0.157974 0.001154 0.590330 N\n0.638110 0.013901 0.750000 N\n0.007558 0.005866 0.872027 N\n0.516186 0.039023 0.250000 N\n0.191740 0.496679 0.053469 N\n0.609452 0.761937 0.566609 N\n0.152552 0.719589 0.178198 N\n0.351145 0.213953 0.134008 N\n0.861890 0.513901 0.250000 N\n0.390548 0.238063 0.433391 N\n0.847448 0.280411 0.821802 N\n0.847448 0.280411 0.678198 N\n0.138110 0.486099 0.750000 N\n0.308260 0.996679 0.553469 N\n0.153537 0.721461 0.250000 N\n0.652552 0.780411 0.178198 N\n0.434329 0.263427 0.501303 N\n0.846463 0.278539 0.750000 N\n0.434329 0.263427 0.998697 N\n0.065671 0.763427 0.498697 N\n0.565671 0.736573 0.498697 N\n0.507558 0.494134 0.872027 N\n0.842026 0.998846 0.409670 N\n0.648855 0.786047 0.634008 N\n0.483814 0.960977 0.750000 N\n0.648855 0.786047 0.865992 N\n0.992442 0.994134 0.372027 N\n0.653537 0.778539 0.250000 N\n0.934329 0.236573 0.501303 N\n",
"nsites": 84,
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"elements": [
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],
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"density": 4.529275318381045,
"density_atomic": 0.06555809761927549,
"volume": 1281.3062466794674,
"volume_molar": 9.185960207346472,
"formula_full": "Pb12 N72",
"formula_reduced": "PbN6",
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"energy": -635.59728962,
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"spacegroup": 62
},
{
"id": "mp-1220709",
"created_at": "2022-09-04T14:48:15.616172Z",
"structure_string": "Nb3 Sb3 O13\n1.0\n3.751791 6.568730 0.000000\n-3.751791 6.568730 0.000000\n0.000000 4.323294 6.222855\nNb Sb O\n3 3 13\ndirect\n0.496580 0.995026 0.986326 Nb\n0.995026 0.496580 0.986326 Nb\n0.498010 0.498010 0.514713 Nb\n0.496520 0.496520 0.013386 Sb\n0.011598 0.482028 0.431171 Sb\n0.482028 0.011598 0.431171 Sb\n0.425601 0.807558 0.954058 O\n0.824923 0.446157 0.334956 O\n0.807558 0.425601 0.954058 O\n0.446157 0.824923 0.334956 O\n0.797998 0.797998 0.963754 O\n0.439295 0.439295 0.324249 O\n0.551928 0.177460 0.103990 O\n0.191209 0.560918 0.697187 O\n0.177460 0.551928 0.103990 O\n0.560918 0.191209 0.697187 O\n0.196806 0.196806 0.060346 O\n0.556379 0.556379 0.708452 O\n0.169004 0.169004 0.524722 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 4.612586806018779,
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"volume": 306.7183261741141,
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"formula_full": "Nb3 Sb3 O13",
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"spacegroup": 8
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{
"id": "mp-636934",
"created_at": "2022-09-04T14:48:15.618508Z",
"structure_string": "Bi12 O18\n1.0\n-5.416791 5.416791 5.416791\n5.416791 -5.416791 5.416791\n5.416791 5.416791 -5.416791\nBi O\n12 18\ndirect\n0.085139 0.492249 0.281839 Bi\n0.592890 0.789590 0.507751 Bi\n0.196700 0.407110 0.914861 Bi\n0.803300 0.718161 0.210410 Bi\n0.492249 0.281839 0.085139 Bi\n0.914861 0.196700 0.407110 Bi\n0.407110 0.914861 0.196700 Bi\n0.507751 0.592890 0.789590 Bi\n0.210410 0.803300 0.718161 Bi\n0.281839 0.085139 0.492249 Bi\n0.789590 0.507751 0.592890 Bi\n0.718161 0.210410 0.803300 Bi\n0.231066 0.000000 0.231066 O\n0.401631 0.071648 0.831424 O\n0.071648 0.831424 0.401631 O\n0.768934 0.768934 0.000000 O\n0.768934 0.000000 0.768934 O\n0.928352 0.329983 0.759777 O\n0.000000 0.768934 0.768934 O\n0.670016 0.598369 0.429793 O\n0.570207 0.168576 0.240223 O\n0.429793 0.670016 0.598369 O\n0.598369 0.429793 0.670016 O\n0.240223 0.570207 0.168576 O\n0.231066 0.231066 0.000000 O\n0.000000 0.231066 0.231066 O\n0.329983 0.759777 0.928352 O\n0.831424 0.401631 0.071648 O\n0.759777 0.928352 0.329984 O\n0.168576 0.240223 0.570207 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 7.30233619031341,
"density_atomic": 0.04718837540438812,
"volume": 635.7497952177912,
"volume_molar": 12.761915849809045,
"formula_full": "Bi12 O18",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -176.73511661,
"energy_per_atom": -5.891170553666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.36911661,
"band_gap": 1.237,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001844,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:06.784000Z",
"spacegroup": 197
},
{
"id": "mp-1078202",
"created_at": "2022-09-04T14:48:15.643621Z",
"structure_string": "Yb4 Sn2 Ge4\n1.0\n7.375138 0.000000 0.000000\n0.000000 7.375138 0.000000\n0.000000 0.000000 4.387331\nYb Sn Ge\n4 2 4\ndirect\n0.675998 0.175998 0.500000 Yb\n0.324002 0.824002 0.500000 Yb\n0.175998 0.324002 0.500000 Yb\n0.824002 0.675998 0.500000 Yb\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.119598 0.619598 0.000000 Ge\n0.880402 0.380402 0.000000 Ge\n0.619598 0.880402 0.000000 Ge\n0.380402 0.119598 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Sn",
"Ge"
],
"chemical_system": "Ge-Sn-Yb",
"density": 8.490202710716499,
"density_atomic": 0.041904368205728425,
"volume": 238.63860566767778,
"volume_molar": 14.371152741008892,
"formula_full": "Yb4 Sn2 Ge4",
"formula_reduced": "Yb2SnGe2",
"formula_anonymous": "AB2C2",
"energy": -38.84707177,
"energy_per_atom": -3.884707177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.84707177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.838000Z",
"spacegroup": 127
}
]
}