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{
"id": "mp-1218694",
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"structure_string": "Sr3 La2 Fe1 Co4 O15\n1.0\n11.253050 -2.742511 0.000000\n11.253050 2.742511 0.000000\n10.584665 0.000000 4.702910\nSr La Fe Co O\n3 2 1 4 15\ndirect\n0.301093 0.301093 0.301093 Sr\n0.700102 0.700102 0.700102 Sr\n0.499528 0.499528 0.499528 Sr\n0.099291 0.099291 0.099291 La\n0.900432 0.900432 0.900432 La\n0.600478 0.600478 0.600478 Fe\n0.999927 0.999927 0.999927 Co\n0.398441 0.398441 0.398441 Co\n0.800973 0.800973 0.800973 Co\n0.199882 0.199882 0.199882 Co\n0.805302 0.805302 0.287192 O\n0.396297 0.396297 0.904484 O\n0.001754 0.001754 0.495238 O\n0.196684 0.196684 0.712310 O\n0.600469 0.600469 0.099617 O\n0.904484 0.396297 0.396297 O\n0.495238 0.001754 0.001754 O\n0.099617 0.600469 0.600469 O\n0.287192 0.805302 0.805302 O\n0.712310 0.196684 0.196684 O\n0.396297 0.904484 0.396297 O\n0.001754 0.495238 0.001754 O\n0.600469 0.099617 0.600469 O\n0.805302 0.287192 0.805302 O\n0.196684 0.712310 0.196684 O\n",
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{
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"structure_string": "Lu10 Ge6\n1.0\n4.147157 -7.183086 0.000000\n4.147157 7.183086 0.000000\n0.000000 0.000000 6.207734\nLu Ge\n10 6\ndirect\n0.666667 0.333333 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.756655 0.756655 0.750000 Lu\n0.243345 0.000000 0.750000 Lu\n0.000000 0.243345 0.750000 Lu\n0.243345 0.243345 0.250000 Lu\n0.756655 0.000000 0.250000 Lu\n0.000000 0.756655 0.250000 Lu\n0.391746 0.391746 0.750000 Ge\n0.608254 0.000000 0.750000 Ge\n0.000000 0.608254 0.750000 Ge\n0.608254 0.608254 0.250000 Ge\n0.391746 0.000000 0.250000 Ge\n0.000000 0.391746 0.250000 Ge\n",
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"volume": 369.84916100578323,
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"formula_full": "Lu10 Ge6",
"formula_reduced": "Lu5Ge3",
"formula_anonymous": "A3B5",
"energy": -85.66385987,
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"updated_at": "2021-11-28T01:36:19.883000Z",
"spacegroup": 193
},
{
"id": "mp-1095422",
"created_at": "2022-09-04T14:44:03.304664Z",
"structure_string": "Yb3 B3 Pt6\n1.0\n2.735367 -4.737794 0.000000\n2.735367 4.737794 0.000000\n0.000000 0.000000 7.552314\nYb B Pt\n3 3 6\ndirect\n0.500000 0.500000 0.833333 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.166667 Yb\n0.500000 0.500000 0.333333 B\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.666667 B\n0.147658 0.852342 0.833333 Pt\n0.147658 0.295316 0.500000 Pt\n0.704684 0.852342 0.166667 Pt\n0.852342 0.147658 0.833333 Pt\n0.852342 0.704684 0.500000 Pt\n0.295316 0.147658 0.166667 Pt\n",
"nsites": 12,
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"elements": [
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"density": 14.608136196830452,
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"volume": 195.75001799561772,
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"formula_full": "Yb3 B3 Pt6",
"formula_reduced": "YbBPt2",
"formula_anonymous": "ABC2",
"energy": -71.77455684,
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},
{
"id": "mp-984755",
"created_at": "2022-09-04T14:44:03.336047Z",
"structure_string": "Nb8 Ag4 O22\n1.0\n12.867682 -3.130831 0.000000\n12.867682 3.130831 0.000000\n12.105920 0.000000 5.368988\nNb Ag O\n8 4 22\ndirect\n0.003937 0.003937 0.003937 Nb\n0.503937 0.503937 0.503937 Nb\n0.885072 0.621984 0.247391 Nb\n0.621984 0.247391 0.885072 Nb\n0.247391 0.885072 0.621984 Nb\n0.121984 0.385072 0.747391 Nb\n0.747391 0.121984 0.385072 Nb\n0.385072 0.747391 0.121984 Nb\n0.328617 0.328617 0.328617 Ag\n0.828617 0.828617 0.828617 Ag\n0.173909 0.173909 0.173909 Ag\n0.673909 0.673909 0.673909 Ag\n0.947396 0.716988 0.235957 O\n0.716988 0.235957 0.947396 O\n0.235957 0.947396 0.716988 O\n0.216988 0.447396 0.735957 O\n0.735957 0.216988 0.447396 O\n0.447396 0.735957 0.216988 O\n0.092980 0.092980 0.092980 O\n0.592980 0.592980 0.592980 O\n0.403161 0.403161 0.403161 O\n0.903161 0.903161 0.903161 O\n0.502583 0.991525 0.251176 O\n0.991525 0.251176 0.502583 O\n0.251176 0.502583 0.991525 O\n0.491525 0.002583 0.751176 O\n0.751176 0.491525 0.002583 O\n0.002583 0.751176 0.491525 O\n0.546579 0.255104 0.784940 O\n0.255104 0.784940 0.546579 O\n0.784940 0.546579 0.255104 O\n0.755104 0.046579 0.284940 O\n0.284940 0.755104 0.046579 O\n0.046579 0.284940 0.755104 O\n",
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"volume": 432.5958749858768,
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"formula_full": "Nb8 Ag4 O22",
"formula_reduced": "Nb4Ag2O11",
"formula_anonymous": "A2B4C11",
"energy": -286.87891652,
"energy_per_atom": -8.437615191764706,
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"spacegroup": 161
},
{
"id": "mp-1102100",
"created_at": "2022-09-04T14:44:03.092247Z",
"structure_string": "Hg2 C2 Br6 N2\n1.0\n4.073007 -7.723370 0.000000\n4.073007 7.723370 0.000000\n0.000000 0.000000 6.552486\nHg C Br N\n2 2 6 2\ndirect\n0.585339 0.414661 0.750000 Hg\n0.414661 0.585339 0.250000 Hg\n0.924141 0.075859 0.750000 C\n0.075859 0.924141 0.250000 C\n0.417711 0.582289 0.750000 Br\n0.582289 0.417711 0.250000 Br\n0.940934 0.609644 0.750000 Br\n0.609644 0.940934 0.250000 Br\n0.059066 0.390356 0.250000 Br\n0.390356 0.059066 0.750000 Br\n0.847969 0.152031 0.750000 N\n0.152031 0.847969 0.250000 N\n",
"nsites": 12,
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"N"
],
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"density": 3.7566824148102267,
"density_atomic": 0.029108722863027375,
"volume": 412.24756085887486,
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"formula_full": "Hg2 C2 Br6 N2",
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"formula_anonymous": "ABCD3",
"energy": -41.482543670000005,
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},
{
"id": "mp-1175090",
"created_at": "2022-09-04T14:44:03.152879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.459682 7.594744 0.000000\n-1.459682 7.594744 0.000000\n0.000000 3.229359 9.688852\nLi Mn Co O\n7 2 3 12\ndirect\n0.164917 0.164917 0.252464 Li\n0.833368 0.833368 0.744934 Li\n0.502958 0.502958 0.260548 Li\n0.170777 0.170777 0.746931 Li\n0.831250 0.831250 0.254316 Li\n0.496598 0.496598 0.742882 Li\n0.000797 0.000797 0.495607 Li\n0.999453 0.999453 0.998509 Mn\n0.663474 0.663474 0.499336 Mn\n0.326598 0.326598 0.997342 Co\n0.669067 0.669067 0.003938 Co\n0.340681 0.340681 0.504727 Co\n0.251306 0.251306 0.879835 O\n0.906980 0.906980 0.382978 O\n0.572260 0.572260 0.888213 O\n0.244377 0.244377 0.394985 O\n0.916889 0.916889 0.888045 O\n0.591943 0.591943 0.382417 O\n0.094077 0.094077 0.611365 O\n0.757650 0.757650 0.122380 O\n0.408378 0.408378 0.618256 O\n0.080539 0.080539 0.112201 O\n0.750069 0.750069 0.610724 O\n0.425594 0.425594 0.107068 O\n",
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{
"id": "mp-531674",
"created_at": "2022-09-04T14:44:03.246153Z",
"structure_string": "Al28 Fe14 O56\n1.0\n5.061534 0.021589 2.909110\n1.707532 4.764863 2.909110\n-0.023831 -0.016851 40.765190\nAl Fe O\n28 14 56\ndirect\n0.136230 0.136230 0.014936 Al\n0.507862 0.507862 0.997458 Al\n0.499545 0.499545 0.071395 Al\n0.494924 0.998577 0.215269 Al\n0.491315 0.491315 0.145355 Al\n0.494086 0.494086 0.215274 Al\n0.500166 0.000115 0.357199 Al\n0.862923 0.862923 0.127869 Al\n0.497887 0.497887 0.286028 Al\n0.998577 0.494924 0.215269 Al\n0.499483 0.499483 0.357389 Al\n0.499588 0.999665 0.499929 Al\n0.499729 0.499729 0.428593 Al\n0.000115 0.500166 0.357199 Al\n0.498725 0.498725 0.500303 Al\n0.503586 0.002732 0.643037 Al\n0.501125 0.501125 0.571480 Al\n0.999665 0.499588 0.499929 Al\n0.504426 0.504426 0.642435 Al\n0.998754 0.498508 0.785563 Al\n0.498508 0.998754 0.785563 Al\n0.500412 0.500412 0.714257 Al\n0.002732 0.503586 0.643037 Al\n0.498325 0.498325 0.785772 Al\n0.504280 0.000692 0.927545 Al\n0.501288 0.501288 0.856806 Al\n0.505073 0.505073 0.927565 Al\n0.000692 0.504280 0.927545 Al\n0.126223 0.126223 0.159553 Fe\n0.499516 0.999513 0.071411 Fe\n0.119616 0.119616 0.305074 Fe\n0.999513 0.499516 0.071411 Fe\n0.123552 0.123552 0.446627 Fe\n0.127815 0.127815 0.589250 Fe\n0.874435 0.874435 0.267553 Fe\n0.125100 0.125100 0.731717 Fe\n0.874406 0.874406 0.411006 Fe\n0.124801 0.124801 0.875223 Fe\n0.875587 0.875587 0.553614 Fe\n0.876624 0.876624 0.696561 Fe\n0.878521 0.878521 0.837893 Fe\n0.873001 0.873001 0.983259 Fe\n0.277687 0.277687 0.028113 O\n0.281254 0.281254 0.099902 O\n0.280043 0.749323 0.032003 O\n0.749323 0.280043 0.032003 O\n0.258857 0.258857 0.182699 O\n0.249783 0.718970 0.110824 O\n0.718970 0.249783 0.110824 O\n0.253571 0.699896 0.182970 O\n0.261444 0.261444 0.244608 O\n0.717766 0.717766 0.042919 O\n0.699896 0.253571 0.182970 O\n0.721430 0.721430 0.114700 O\n0.266407 0.266407 0.323566 O\n0.298726 0.734220 0.247304 O\n0.734220 0.298726 0.247304 O\n0.266370 0.701691 0.323691 O\n0.740040 0.740040 0.182529 O\n0.266193 0.266193 0.386163 O\n0.701691 0.266370 0.323691 O\n0.730571 0.730571 0.248072 O\n0.266043 0.266043 0.466368 O\n0.297308 0.737124 0.390337 O\n0.737124 0.297308 0.390337 O\n0.734127 0.734127 0.327859 O\n0.265455 0.265455 0.528964 O\n0.265676 0.702653 0.466502 O\n0.733831 0.733831 0.390734 O\n0.702653 0.265676 0.466502 O\n0.267435 0.267435 0.609723 O\n0.296912 0.733772 0.533627 O\n0.733772 0.296912 0.533627 O\n0.270914 0.270914 0.671760 O\n0.268593 0.705983 0.609215 O\n0.732011 0.732011 0.471083 O\n0.705983 0.268593 0.609215 O\n0.735316 0.735316 0.533180 O\n0.265939 0.265939 0.751935 O\n0.299422 0.739462 0.676059 O\n0.739462 0.299422 0.676059 O\n0.737880 0.737880 0.613908 O\n0.264556 0.264556 0.814984 O\n0.261316 0.701942 0.752637 O\n0.701942 0.261316 0.752637 O\n0.734185 0.734185 0.677073 O\n0.268513 0.268513 0.894780 O\n0.296802 0.732498 0.819271 O\n0.259117 0.259117 0.960301 O\n0.732498 0.296802 0.819271 O\n0.730910 0.730910 0.756770 O\n0.265099 0.700514 0.895537 O\n0.700514 0.265099 0.895537 O\n0.732838 0.732838 0.819074 O\n0.299276 0.745575 0.959867 O\n0.745575 0.299276 0.959867 O\n0.737722 0.737722 0.898258 O\n0.740307 0.740307 0.960135 O\n",
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{
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"structure_string": "Ho4 As4 S4\n1.0\n3.812607 0.000000 0.000000\n0.000000 3.829227 0.000000\n0.000000 0.000000 16.967474\nHo As S\n4 4 4\ndirect\n0.250000 0.218548 0.854255 Ho\n0.250000 0.281452 0.354255 Ho\n0.750000 0.781452 0.145745 Ho\n0.750000 0.718548 0.645745 Ho\n0.750000 0.219993 0.501765 As\n0.750000 0.280007 0.001765 As\n0.250000 0.780007 0.498235 As\n0.250000 0.719993 0.998235 As\n0.250000 0.218731 0.686985 S\n0.250000 0.281269 0.186985 S\n0.750000 0.781269 0.313015 S\n0.750000 0.718731 0.813015 S\n",
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{
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