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{
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{
"id": "mp-774719",
"created_at": "2022-09-04T14:39:07.254804Z",
"structure_string": "Ba8 Nb6 O24\n1.0\n2.960860 -5.128359 0.000000\n2.960860 5.128359 0.000000\n0.000000 0.000000 19.458911\nBa Nb O\n8 6 24\ndirect\n0.000000 0.000000 0.009838 Ba\n0.000000 0.000000 0.509838 Ba\n0.333333 0.666667 0.145486 Ba\n0.333333 0.666667 0.369306 Ba\n0.333333 0.666667 0.743835 Ba\n0.666667 0.333333 0.243835 Ba\n0.666667 0.333333 0.645486 Ba\n0.666667 0.333333 0.869306 Ba\n0.000000 0.000000 0.303348 Nb\n0.000000 0.000000 0.803348 Nb\n0.333333 0.666667 0.564986 Nb\n0.333333 0.666667 0.936292 Nb\n0.666667 0.333333 0.064986 Nb\n0.666667 0.333333 0.436292 Nb\n0.005250 0.502625 0.994388 O\n0.994750 0.497375 0.494388 O\n0.163332 0.836668 0.258769 O\n0.176439 0.823561 0.616149 O\n0.169829 0.830171 0.877157 O\n0.163332 0.326664 0.258769 O\n0.176439 0.352879 0.616149 O\n0.169829 0.339658 0.877157 O\n0.673336 0.836668 0.258769 O\n0.647121 0.823561 0.616149 O\n0.660342 0.830171 0.877157 O\n0.497375 0.502625 0.994388 O\n0.502625 0.497375 0.494388 O\n0.352879 0.176439 0.116149 O\n0.339658 0.169829 0.377157 O\n0.326664 0.163332 0.758769 O\n0.497375 0.994750 0.994388 O\n0.502625 0.005250 0.494388 O\n0.823561 0.647121 0.116149 O\n0.830171 0.660342 0.377157 O\n0.836668 0.673336 0.758769 O\n0.823561 0.176439 0.116149 O\n0.830171 0.169829 0.377157 O\n0.836668 0.163332 0.758769 O\n",
"nsites": 38,
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"elements": [
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"Nb",
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"volume": 590.9419483576642,
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"formula_full": "Ba8 Nb6 O24",
"formula_reduced": "Ba4Nb3O12",
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"energy_uncorrected": -297.2434038,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.546000Z",
"spacegroup": 186
},
{
"id": "mp-1209022",
"created_at": "2022-09-04T14:39:24.297110Z",
"structure_string": "Yb6 Np1 O12\n1.0\n-0.955411 -2.738843 -9.253271\n-3.272106 -8.282543 -2.564677\n-2.922074 8.437193 1.588154\nYb Np O\n6 1 12\ndirect\n0.067246 0.827788 0.238906 Yb\n0.932754 0.172212 0.761094 Yb\n0.671685 0.901803 0.111290 Yb\n0.328315 0.098197 0.888710 Yb\n0.857930 0.576653 0.654927 Yb\n0.142070 0.423347 0.345073 Yb\n0.000000 0.000000 0.000000 Np\n0.969248 0.755654 0.659980 O\n0.030752 0.244346 0.340020 O\n0.168146 0.735601 0.968814 O\n0.831854 0.264399 0.031186 O\n0.843702 0.939035 0.041427 O\n0.156298 0.060965 0.958573 O\n0.593973 0.804867 0.775411 O\n0.406027 0.195133 0.224589 O\n0.853324 0.499821 0.837470 O\n0.146676 0.500179 0.162530 O\n0.840725 0.973244 0.401734 O\n0.159275 0.026756 0.598266 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Yb",
"Np",
"O"
],
"chemical_system": "Np-O-Yb",
"density": 5.581107053645322,
"density_atomic": 0.043523702129656824,
"volume": 436.54374674744173,
"volume_molar": 13.83646258321519,
"formula_full": "Yb6 Np1 O12",
"formula_reduced": "Yb6NpO12",
"formula_anonymous": "AB6C12",
"energy": -133.40085574,
"energy_per_atom": -7.0210976705263155,
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"energy_uncorrected": -125.15685574,
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"updated_at": "2021-11-28T01:34:24.546000Z",
"spacegroup": 2
},
{
"id": "mp-1099292",
"created_at": "2022-09-04T14:39:26.187636Z",
"structure_string": "Mg6 Ni1 Sb1\n1.0\n3.081887 -5.324575 0.000000\n3.081887 5.324575 0.000000\n0.000000 0.000000 5.032967\nMg Ni Sb\n6 1 1\ndirect\n0.827504 0.662601 0.500000 Mg\n0.337399 0.172496 0.500000 Mg\n0.832770 0.167230 0.500000 Mg\n0.657101 0.829695 0.000000 Mg\n0.170305 0.342899 0.000000 Mg\n0.668067 0.331933 0.000000 Mg\n0.335515 0.664485 0.500000 Ni\n0.171340 0.828660 0.000000 Sb\n",
"nsites": 8,
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"elements": [
"Mg",
"Ni",
"Sb"
],
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"density": 3.28010947351475,
"density_atomic": 0.04843220578072101,
"volume": 165.17934442673044,
"volume_molar": 12.434165784778653,
"formula_full": "Mg6 Ni1 Sb1",
"formula_reduced": "Mg6NiSb",
"formula_anonymous": "ABC6",
"energy": -19.87480455,
"energy_per_atom": -2.48435056875,
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"updated_at": "2021-11-28T01:34:24.547000Z",
"spacegroup": 38
},
{
"id": "mp-1247208",
"created_at": "2022-09-04T14:39:41.819350Z",
"structure_string": "Mn6 Al6 N10\n1.0\n5.560189 -0.238359 -0.597748\n-0.822447 6.183240 -0.054096\n-2.595967 -2.536600 7.265690\nMn Al N\n6 6 10\ndirect\n0.908867 0.443390 0.641998 Mn\n0.091133 0.556610 0.358002 Mn\n0.689848 0.786462 0.946897 Mn\n0.310152 0.213538 0.053103 Mn\n0.629265 0.593973 0.206673 Mn\n0.370735 0.406027 0.793327 Mn\n0.824413 0.248847 0.915747 Al\n0.175587 0.751153 0.084253 Al\n0.701715 0.912686 0.555114 Al\n0.298285 0.087314 0.444886 Al\n0.197586 0.891493 0.720812 Al\n0.802414 0.108507 0.279188 Al\n0.044580 0.153307 0.769956 N\n0.955420 0.846693 0.230044 N\n0.856074 0.673876 0.504204 N\n0.143926 0.326124 0.495796 N\n0.761271 0.507425 0.832035 N\n0.238729 0.492575 0.167965 N\n0.469813 0.988963 0.659601 N\n0.530187 0.011037 0.340399 N\n0.302275 0.735615 0.893290 N\n0.697725 0.264385 0.106710 N\n",
"nsites": 22,
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"elements": [
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"Al",
"N"
],
"chemical_system": "Al-Mn-N",
"density": 4.430207707215849,
"density_atomic": 0.09293219762541925,
"volume": 236.73173089777936,
"volume_molar": 6.480144571931221,
"formula_full": "Mn6 Al6 N10",
"formula_reduced": "Mn3Al3N5",
"formula_anonymous": "A3B3C5",
"energy": -172.2882807,
"energy_per_atom": -7.831285486363637,
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"updated_at": "2021-11-28T01:34:24.549000Z",
"spacegroup": 2
},
{
"id": "mp-1110763",
"created_at": "2022-09-04T14:39:36.127496Z",
"structure_string": "Rb2 Pr1 Cu1 I6\n1.0\n0.000000 6.009275 6.009275\n6.009275 0.000000 6.009275\n6.009275 6.009275 0.000000\nRb Pr Cu I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.760266 0.239734 0.239734 I\n0.239734 0.239734 0.760266 I\n0.239734 0.760266 0.760266 I\n0.239734 0.760266 0.239734 I\n0.760266 0.239734 0.760266 I\n0.760266 0.760266 0.239734 I\n",
"nsites": 10,
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"elements": [
"Rb",
"Pr",
"Cu",
"I"
],
"chemical_system": "Cu-I-Pr-Rb",
"density": 4.34953739683276,
"density_atomic": 0.023041129646999784,
"volume": 434.00649851827524,
"volume_molar": 26.136482248317847,
"formula_full": "Rb2 Pr1 Cu1 I6",
"formula_reduced": "Rb2PrCuI6",
"formula_anonymous": "ABC2D6",
"energy": -33.54121152,
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"updated_at": "2021-11-28T01:34:24.550000Z",
"spacegroup": 225
},
{
"id": "mp-1200386",
"created_at": "2022-09-04T14:39:29.195082Z",
"structure_string": "Mo30 Pb4 Se38\n1.0\n19.418055 -4.921573 0.000000\n19.418055 4.921573 0.000000\n18.170665 0.000000 8.432654\nMo Pb Se\n30 4 38\ndirect\n0.813850 0.000159 0.126657 Mo\n0.126657 0.813850 0.000159 Mo\n0.000159 0.126657 0.813850 Mo\n0.626657 0.500159 0.313850 Mo\n0.313850 0.626657 0.500159 Mo\n0.500159 0.313850 0.626657 Mo\n0.186150 0.999841 0.873343 Mo\n0.873343 0.186150 0.999841 Mo\n0.999841 0.873343 0.186150 Mo\n0.373343 0.499841 0.686150 Mo\n0.686150 0.373343 0.499841 Mo\n0.499841 0.686150 0.373343 Mo\n0.640448 0.777263 0.950357 Mo\n0.950357 0.640448 0.777263 Mo\n0.777263 0.950357 0.640448 Mo\n0.450357 0.277263 0.140448 Mo\n0.140448 0.450357 0.277263 Mo\n0.277263 0.140448 0.450357 Mo\n0.359552 0.222737 0.049643 Mo\n0.049643 0.359552 0.222737 Mo\n0.222737 0.049643 0.359552 Mo\n0.549643 0.722737 0.859552 Mo\n0.859552 0.549643 0.722737 Mo\n0.722737 0.859552 0.549643 Mo\n0.591169 0.908831 0.750000 Mo\n0.750000 0.591169 0.908831 Mo\n0.908831 0.750000 0.591169 Mo\n0.250000 0.408831 0.091169 Mo\n0.091169 0.250000 0.408831 Mo\n0.408831 0.091169 0.250000 Mo\n0.883705 0.883705 0.883705 Pb\n0.383705 0.383705 0.383705 Pb\n0.116295 0.116295 0.116295 Pb\n0.616295 0.616295 0.616295 Pb\n0.942471 0.699159 0.307685 Se\n0.307685 0.942471 0.699159 Se\n0.699159 0.307685 0.942471 Se\n0.807685 0.199159 0.442471 Se\n0.442471 0.807685 0.199159 Se\n0.199159 0.442471 0.807685 Se\n0.057529 0.300841 0.692315 Se\n0.692315 0.057529 0.300841 Se\n0.300841 0.692315 0.057529 Se\n0.192315 0.800841 0.557529 Se\n0.557529 0.192315 0.800841 Se\n0.800841 0.557529 0.192315 Se\n0.456400 0.078347 0.822947 Se\n0.822947 0.456400 0.078347 Se\n0.078347 0.822947 0.456400 Se\n0.322947 0.578347 0.956400 Se\n0.956400 0.322947 0.578347 Se\n0.578347 0.956400 0.322947 Se\n0.543600 0.921653 0.177053 Se\n0.177053 0.543600 0.921653 Se\n0.921653 0.177053 0.543600 Se\n0.677053 0.421653 0.043600 Se\n0.043600 0.677053 0.421653 Se\n0.421653 0.043600 0.677053 Se\n0.056885 0.443115 0.750000 Se\n0.750000 0.056885 0.443115 Se\n0.443115 0.750000 0.056885 Se\n0.250000 0.943115 0.556885 Se\n0.556885 0.250000 0.943115 Se\n0.943115 0.556885 0.250000 Se\n0.944580 0.944580 0.944580 Se\n0.444580 0.444580 0.444580 Se\n0.055420 0.055420 0.055420 Se\n0.555420 0.555420 0.555420 Se\n0.824962 0.824962 0.824962 Se\n0.324962 0.324962 0.324962 Se\n0.175038 0.175038 0.175038 Se\n0.675038 0.675038 0.675038 Se\n",
"nsites": 72,
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"elements": [
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"Pb",
"Se"
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"volume": 1611.7732175082472,
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"formula_full": "Mo30 Pb4 Se38",
"formula_reduced": "Mo15Pb2Se19",
"formula_anonymous": "A2B15C19",
"energy": -526.12065388,
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"spacegroup": 167
},
{
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