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{
"id": "mp-1112221",
"created_at": "2022-09-04T14:48:15.645712Z",
"structure_string": "K2 In1 Ga1 F6\n1.0\n0.000000 4.551746 4.551746\n4.551746 0.000000 4.551746\n4.551746 4.551746 0.000000\nK In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.268108 0.268108 0.731892 F\n0.268108 0.731892 0.731892 F\n0.731892 0.731892 0.268108 F\n0.268108 0.731892 0.268108 F\n0.731892 0.268108 0.731892 F\n0.731892 0.268108 0.268108 F\n",
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{
"id": "mp-1180361",
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"structure_string": "Mo6 N4 O20\n1.0\n4.410461 6.861285 0.000000\n-4.410461 6.861285 0.000000\n0.000000 0.087384 9.317669\nMo N O\n6 4 20\ndirect\n0.999982 0.185954 0.007372 Mo\n0.814046 0.000018 0.492628 Mo\n0.000018 0.814046 0.992628 Mo\n0.185954 0.999982 0.507372 Mo\n0.690163 0.309837 0.750000 Mo\n0.309837 0.690163 0.250000 Mo\n0.221011 0.383223 0.550465 N\n0.616777 0.778989 0.949535 N\n0.778989 0.616777 0.449535 N\n0.383223 0.221011 0.050465 N\n0.904827 0.321470 0.829384 O\n0.678530 0.095173 0.670616 O\n0.095173 0.678530 0.170616 O\n0.321470 0.904827 0.329384 O\n0.928927 0.164520 0.534819 O\n0.835480 0.071073 0.965181 O\n0.071073 0.835480 0.465181 O\n0.164520 0.928927 0.034819 O\n0.619506 0.479439 0.622383 O\n0.520561 0.380494 0.877617 O\n0.380494 0.520561 0.377617 O\n0.479439 0.619506 0.122383 O\n0.814857 0.710764 0.526231 O\n0.289236 0.185143 0.973769 O\n0.185143 0.289236 0.473769 O\n0.710764 0.814857 0.026231 O\n0.067530 0.695019 0.836987 O\n0.304981 0.932470 0.663013 O\n0.932470 0.304981 0.163013 O\n0.695019 0.067530 0.336987 O\n",
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"formula_full": "Mo6 N4 O20",
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"formula_anonymous": "A2B3C10",
"energy": -233.55679013,
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"spacegroup": 15
},
{
"id": "mp-35236",
"created_at": "2022-09-04T14:48:15.826762Z",
"structure_string": "Ga8 Ni4 O16\n1.0\n-2.931380 5.077296 0.000001\n2.988505 1.725414 4.880232\n5.890883 3.401101 -4.809909\nGa Ni O\n8 4 16\ndirect\n0.000000 0.000000 0.992281 Ga\n0.500000 0.500000 0.492281 Ga\n0.000000 0.500000 0.257719 Ga\n0.500000 0.000000 0.757719 Ga\n0.000000 0.750002 0.625000 Ga\n0.500000 0.249998 0.125000 Ga\n0.000000 0.249998 0.625000 Ga\n0.500000 0.750002 0.125000 Ga\n0.750000 0.500000 0.875000 Ni\n0.250000 0.500000 0.875000 Ni\n0.250000 0.000000 0.375000 Ni\n0.750000 0.000000 0.375000 Ni\n0.000000 0.757891 0.386926 O\n0.500000 0.257895 0.886925 O\n0.000000 0.242109 0.386926 O\n0.500000 0.742105 0.886924 O\n0.000000 0.257895 0.863076 O\n0.500000 0.757891 0.363074 O\n0.000000 0.742106 0.863076 O\n0.500000 0.242109 0.363074 O\n0.235117 0.000000 0.623799 O\n0.735114 0.500000 0.123797 O\n0.764884 0.000000 0.623799 O\n0.264886 0.500000 0.123796 O\n0.235114 0.500000 0.626204 O\n0.735116 0.000000 0.126201 O\n0.764886 0.500000 0.626203 O\n0.264883 0.000000 0.126201 O\n",
"nsites": 28,
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"density_atomic": 0.09591238098983318,
"volume": 291.93311344202823,
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"formula_full": "Ga8 Ni4 O16",
"formula_reduced": "Ga2NiO4",
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"energy": -182.80270266,
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"spacegroup": 74
},
{
"id": "mp-1228845",
"created_at": "2022-09-04T14:48:15.965198Z",
"structure_string": "Al1 Ni4 As3\n1.0\n1.819555 -3.151561 0.000000\n1.819555 3.151561 0.000000\n0.000000 0.000000 9.946283\nAl Ni As\n1 4 3\ndirect\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.126824 Ni\n0.000000 0.000000 0.625901 Ni\n0.000000 0.000000 0.374099 Ni\n0.000000 0.000000 0.873176 Ni\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.243352 As\n0.333333 0.666667 0.756648 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.082197406310816,
"density_atomic": 0.07013071621833765,
"volume": 114.0726978331953,
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"formula_full": "Al1 Ni4 As3",
"formula_reduced": "AlNi4As3",
"formula_anonymous": "AB3C4",
"energy": -43.45236082,
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"updated_at": "2021-11-28T01:40:05.073000Z",
"spacegroup": 187
},
{
"id": "mp-1096470",
"created_at": "2022-09-04T14:48:15.565282Z",
"structure_string": "Zr2 Pd1 Pt1\n1.0\n-5.004725 5.595588 7.922515\n5.004725 -5.595588 7.922515\n5.004725 5.595588 -7.922515\nZr Pd Pt\n2 1 1\ndirect\n0.000000 0.253307 0.253307 Zr\n0.000000 0.746693 0.746693 Zr\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Pd-Pt-Zr",
"density": 0.9055290264037418,
"density_atomic": 0.004507243082912031,
"volume": 887.4604556308261,
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"formula_full": "Zr2 Pd1 Pt1",
"formula_reduced": "Zr2PdPt",
"formula_anonymous": "ABC2",
"energy": -18.64105735,
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"updated_at": "2021-11-28T01:40:06.668000Z",
"spacegroup": 71
},
{
"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",
"nsites": 22,
"nelements": 4,
"elements": [
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"Sb",
"O",
"F"
],
"chemical_system": "F-Hg-O-Sb",
"density": 3.934363810792452,
"density_atomic": 0.05315250908235041,
"volume": 413.9033204606558,
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"formula_full": "Hg2 Sb2 O2 F16",
"formula_reduced": "HgSbOF8",
"formula_anonymous": "ABCD8",
"energy": -89.996398,
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"updated_at": "2021-11-28T01:38:36.586000Z",
"spacegroup": 2
},
{
"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",
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],
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"density": 8.095681428644463,
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"volume": 169.64836390243102,
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"formula_full": "Ho1 Ti1 Fe11",
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"formula_anonymous": "ABC11",
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"spacegroup": 44
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{
"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",
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],
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"volume": 142.30625967793063,
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"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.70533179,
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{
"id": "mp-759062",
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"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,
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"elements": [
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"P",
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],
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"density": 2.537465483345449,
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"volume": 210.51741025883783,
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"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
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"energy": -101.38532305,
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{
"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",
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"volume": 56.61675145136748,
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"formula_full": "Na1 Br1 O2",
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{
"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",
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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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{
"id": "mp-1097394",
"created_at": "2022-09-04T14:48:15.644719Z",
"structure_string": "La2 Zn1 Cd1\n1.0\n-5.401408 6.148133 8.105306\n5.401408 -6.148133 8.105306\n5.401408 6.148133 -8.105306\nLa Zn Cd\n2 1 1\ndirect\n0.759328 0.000000 0.759328 La\n0.240672 0.000000 0.240672 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Zn",
"Cd"
],
"chemical_system": "Cd-La-Zn",
"density": 0.7027205614304561,
"density_atomic": 0.00371518416843499,
"volume": 1076.662641379899,
"volume_molar": 162.0953494355788,
"formula_full": "La2 Zn1 Cd1",
"formula_reduced": "La2ZnCd",
"formula_anonymous": "ABC2",
"energy": -4.12285582,
"energy_per_atom": -1.030713955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.12285582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6449519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.762000Z",
"spacegroup": 71
}
]
}