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{
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{
"id": "mp-1222022",
"created_at": "2022-09-04T14:47:03.552985Z",
"structure_string": "Mg1 Ag3\n1.0\n9.334859 -1.519646 0.000000\n9.334859 1.519646 0.000000\n9.087472 0.000000 2.620452\nMg Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250698 0.250698 0.250698 Ag\n0.500000 0.500000 0.500000 Ag\n0.749302 0.749302 0.749302 Ag\n",
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{
"id": "mp-30767",
"created_at": "2022-09-04T14:47:00.081640Z",
"structure_string": "Li14 Sn4\n1.0\n4.899850 -6.916822 0.000000\n4.899850 6.916822 0.000000\n0.000000 0.000000 4.710867\nLi Sn\n14 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.653091 0.653091 0.000000 Li\n0.346909 0.346909 0.000000 Li\n0.827456 0.172544 0.500000 Li\n0.172544 0.827456 0.500000 Li\n0.656031 0.970705 0.000000 Li\n0.343969 0.029295 0.000000 Li\n0.970705 0.656031 0.000000 Li\n0.029295 0.343969 0.000000 Li\n0.496574 0.819613 0.500000 Li\n0.503426 0.180387 0.500000 Li\n0.819613 0.496574 0.500000 Li\n0.180387 0.503426 0.500000 Li\n0.835284 0.835284 0.500000 Sn\n0.164716 0.164716 0.500000 Sn\n0.682324 0.317677 0.000000 Sn\n0.317677 0.682324 0.000000 Sn\n",
"nsites": 18,
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"volume": 319.3156640772538,
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"formula_full": "Li14 Sn4",
"formula_reduced": "Li7Sn2",
"formula_anonymous": "A2B7",
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"updated_at": "2021-11-28T01:37:45.159000Z",
"spacegroup": 65
},
{
"id": "mp-1103842",
"created_at": "2022-09-04T14:47:03.532983Z",
"structure_string": "P12 Os3\n1.0\n4.753735 0.000000 0.000000\n-1.305904 7.091898 0.000000\n-0.045764 -2.820413 7.060327\nP Os\n12 3\ndirect\n0.821974 0.837467 0.214490 P\n0.178026 0.162533 0.785510 P\n0.728018 0.573132 0.548628 P\n0.271982 0.426868 0.451372 P\n0.794607 0.296007 0.123996 P\n0.205393 0.703993 0.876004 P\n0.400650 0.633174 0.100326 P\n0.599350 0.366826 0.899674 P\n0.340830 0.914144 0.561334 P\n0.659170 0.085856 0.438666 P\n0.608459 0.830869 0.768768 P\n0.391541 0.169131 0.231232 P\n0.000000 0.000000 0.000000 Os\n0.059122 0.627516 0.327954 Os\n0.940878 0.372484 0.672046 Os\n",
"nsites": 15,
"nelements": 2,
"elements": [
"P",
"Os"
],
"chemical_system": "Os-P",
"density": 6.574317218881783,
"density_atomic": 0.06301863534721973,
"volume": 238.0248305497744,
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"formula_full": "P12 Os3",
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"updated_at": "2021-11-28T01:37:55.072000Z",
"spacegroup": 2
},
{
"id": "mp-612740",
"created_at": "2022-09-04T14:47:03.455909Z",
"structure_string": "In12 Se18\n1.0\n3.670746 -6.357918 0.000000\n3.670746 6.357918 0.000000\n0.000000 0.000000 19.766375\nIn Se\n12 18\ndirect\n0.326111 0.985755 0.999613 In\n0.014245 0.340356 0.332947 In\n0.010678 0.696348 0.472066 In\n0.989322 0.303652 0.972066 In\n0.985755 0.659644 0.832947 In\n0.340356 0.326111 0.166280 In\n0.659644 0.673889 0.666280 In\n0.673889 0.014245 0.499613 In\n0.314329 0.010678 0.638733 In\n0.303652 0.314329 0.805399 In\n0.685671 0.989322 0.138733 In\n0.696348 0.685671 0.305399 In\n0.695298 0.040118 0.634929 Se\n0.638346 0.664707 0.454344 Se\n0.931880 0.278963 0.826964 Se\n0.973639 0.638346 0.621011 Se\n0.344820 0.304702 0.301595 Se\n0.068120 0.721037 0.326964 Se\n0.959882 0.655180 0.968262 Se\n0.664707 0.026361 0.287677 Se\n0.304702 0.959882 0.134929 Se\n0.278963 0.347083 0.660297 Se\n0.652917 0.931880 0.993631 Se\n0.347083 0.068120 0.493631 Se\n0.655180 0.695298 0.801595 Se\n0.335293 0.973639 0.787677 Se\n0.721037 0.652917 0.160297 Se\n0.361654 0.335293 0.954344 Se\n0.026361 0.361654 0.121011 Se\n0.040118 0.344820 0.468262 Se\n",
"nsites": 30,
"nelements": 2,
"elements": [
"In",
"Se"
],
"chemical_system": "In-Se",
"density": 5.037796362057196,
"density_atomic": 0.03251583956714093,
"volume": 922.6272610323946,
"volume_molar": 18.520637449834478,
"formula_full": "In12 Se18",
"formula_reduced": "In2Se3",
"formula_anonymous": "A2B3",
"energy": -120.00175271,
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"updated_at": "2021-11-28T01:37:54.057000Z",
"spacegroup": 169
},
{
"id": "mp-1183510",
"created_at": "2022-09-04T14:47:03.448971Z",
"structure_string": "Ca3 Os1\n1.0\n0.000000 3.688546 3.688546\n3.688546 0.000000 3.688546\n3.688546 3.688546 0.000000\nCa Os\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Os",
"density": 5.1364697953132605,
"density_atomic": 0.03985330876050617,
"volume": 100.3680779439804,
"volume_molar": 15.110767329732534,
"formula_full": "Ca3 Os1",
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"energy": -15.58051253,
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"total_magnetization": 1.26e-05,
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"updated_at": "2021-11-28T01:37:50.476000Z",
"spacegroup": 225
},
{
"id": "mp-1185549",
"created_at": "2022-09-04T14:47:10.628133Z",
"structure_string": "Mg149 Br1\n1.0\n13.776647 -7.953955 0.000000\n-0.000000 15.907910 -0.000000\n0.000000 0.000000 15.604007\nMg Br\n149 1\ndirect\n0.204402 0.001018 -0.000000 Mg\n0.796616 0.001018 -0.000000 Mg\n0.400832 0.200416 -0.000000 Mg\n0.799584 0.200416 -0.000000 Mg\n0.600459 0.200920 -0.000000 Mg\n0.204402 0.203384 -0.000000 Mg\n0.998982 0.203384 -0.000000 Mg\n0.600459 0.399540 -0.000000 Mg\n0.799080 0.399541 -0.000000 Mg\n0.200003 0.400005 -0.000000 Mg\n0.401200 0.401680 -0.000000 Mg\n0.000480 0.401680 -0.000000 Mg\n0.598320 0.598800 -0.000000 Mg\n0.000480 0.598800 -0.000000 Mg\n0.799584 0.599168 -0.000000 Mg\n0.201000 0.600499 -0.000000 Mg\n0.399500 0.600499 -0.000000 Mg\n0.796616 0.795598 -0.000000 Mg\n0.998982 0.795598 -0.000000 Mg\n0.399500 0.799000 -0.000000 Mg\n0.599995 0.799997 -0.000000 Mg\n0.200003 0.799997 -0.000000 Mg\n0.598320 0.999521 -0.000000 Mg\n0.401200 0.999521 -0.000000 Mg\n0.666667 0.333333 0.166060 Mg\n0.466406 0.133354 0.166247 Mg\n0.666949 0.133354 0.166247 Mg\n0.466406 0.333051 0.166247 Mg\n0.866647 0.333051 0.166247 Mg\n0.666949 0.533594 0.166247 Mg\n0.866647 0.533594 0.166247 Mg\n0.266595 0.533190 0.166416 Mg\n0.466810 0.733405 0.166416 Mg\n0.266595 0.733405 0.166416 Mg\n0.266687 0.333332 0.166598 Mg\n0.066645 0.333332 0.166598 Mg\n0.666668 0.733313 0.166598 Mg\n0.066645 0.733313 0.166598 Mg\n0.666668 0.933355 0.166598 Mg\n0.266687 0.933355 0.166598 Mg\n0.867038 0.132962 0.166964 Mg\n0.265925 0.132962 0.166964 Mg\n0.867038 0.734075 0.166964 Mg\n0.466485 0.533515 0.166889 Mg\n0.067030 0.533515 0.166889 Mg\n0.466485 0.932970 0.166889 Mg\n0.067506 0.135012 0.170011 Mg\n0.864988 0.932494 0.170011 Mg\n0.067506 0.932494 0.170011 Mg\n0.000000 0.000000 0.332147 Mg\n0.800035 0.199965 0.332779 Mg\n0.399931 0.199965 0.332779 Mg\n0.800035 0.600070 0.332779 Mg\n0.600156 0.200312 0.332895 Mg\n0.799688 0.399844 0.332895 Mg\n0.600156 0.399844 0.332895 Mg\n0.199920 0.399839 0.332844 Mg\n0.199920 0.800080 0.332844 Mg\n0.600160 0.800080 0.332844 Mg\n0.200198 0.600099 0.333135 Mg\n0.399901 0.600099 0.333135 Mg\n0.399901 0.799802 0.333135 Mg\n0.400272 0.000011 0.333489 Mg\n0.599739 0.000011 0.333489 Mg\n0.400272 0.400261 0.333489 Mg\n-0.000010 0.400261 0.333489 Mg\n-0.000010 0.599729 0.333489 Mg\n0.599739 0.599729 0.333489 Mg\n0.799489 0.000081 0.334499 Mg\n0.200593 0.000081 0.334499 Mg\n0.200593 0.200511 0.334499 Mg\n0.999919 0.200511 0.334499 Mg\n0.799489 0.799407 0.334499 Mg\n0.999919 0.799407 0.334499 Mg\n0.066526 0.133052 0.500000 Mg\n0.267109 0.133554 0.500000 Mg\n0.866446 0.133555 0.500000 Mg\n0.466657 0.133401 0.500000 Mg\n0.666744 0.133401 0.500000 Mg\n0.466657 0.333256 0.500000 Mg\n0.866599 0.333257 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067129 0.333713 0.500000 Mg\n0.266585 0.333713 0.500000 Mg\n0.666744 0.533343 0.500000 Mg\n0.866599 0.533343 0.500000 Mg\n0.066689 0.533344 0.500000 Mg\n0.466656 0.533344 0.500000 Mg\n0.266667 0.533333 0.500000 Mg\n0.866446 0.732891 0.500000 Mg\n0.466667 0.733333 0.500000 Mg\n0.266667 0.733333 0.500000 Mg\n0.666287 0.733415 0.500000 Mg\n0.067129 0.733415 0.500000 Mg\n0.266585 0.932871 0.500000 Mg\n0.666287 0.932871 0.500000 Mg\n0.466656 0.933311 0.500000 Mg\n0.866948 0.933474 0.500000 Mg\n0.066526 0.933474 0.500000 Mg\n0.799489 0.000081 0.665500 Mg\n0.200593 0.000081 0.665500 Mg\n0.200593 0.200511 0.665500 Mg\n0.999919 0.200511 0.665500 Mg\n0.799489 0.799407 0.665500 Mg\n0.999919 0.799407 0.665500 Mg\n0.400272 0.000011 0.666511 Mg\n0.599739 0.000011 0.666511 Mg\n0.400272 0.400261 0.666511 Mg\n-0.000010 0.400261 0.666511 Mg\n-0.000010 0.599729 0.666511 Mg\n0.599739 0.599729 0.666511 Mg\n0.200198 0.600099 0.666864 Mg\n0.399901 0.600099 0.666864 Mg\n0.399901 0.799802 0.666864 Mg\n0.199920 0.399839 0.667156 Mg\n0.199920 0.800080 0.667156 Mg\n0.600160 0.800080 0.667156 Mg\n0.600156 0.200312 0.667105 Mg\n0.799688 0.399844 0.667105 Mg\n0.600156 0.399844 0.667105 Mg\n0.800035 0.199965 0.667221 Mg\n0.399931 0.199965 0.667221 Mg\n0.800035 0.600070 0.667221 Mg\n0.000000 0.000000 0.667852 Mg\n0.067506 0.135012 0.829989 Mg\n0.864988 0.932494 0.829989 Mg\n0.067506 0.932494 0.829989 Mg\n0.466485 0.533515 0.833112 Mg\n0.067030 0.533515 0.833112 Mg\n0.466485 0.932970 0.833112 Mg\n0.867038 0.132962 0.833036 Mg\n0.265925 0.132962 0.833036 Mg\n0.867038 0.734075 0.833036 Mg\n0.266687 0.333332 0.833403 Mg\n0.066645 0.333332 0.833403 Mg\n0.666668 0.733313 0.833403 Mg\n0.066645 0.733313 0.833403 Mg\n0.666668 0.933355 0.833403 Mg\n0.266687 0.933355 0.833403 Mg\n0.266595 0.533190 0.833584 Mg\n0.466810 0.733405 0.833584 Mg\n0.266595 0.733405 0.833584 Mg\n0.466406 0.133354 0.833754 Mg\n0.666949 0.133354 0.833754 Mg\n0.466406 0.333051 0.833754 Mg\n0.866647 0.333051 0.833754 Mg\n0.666949 0.533594 0.833754 Mg\n0.866647 0.533594 0.833754 Mg\n0.666667 0.333333 0.833940 Mg\n0.000000 0.000000 -0.000000 Br\n",
"nsites": 150,
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"elements": [
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],
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"density": 1.7972824839671764,
"density_atomic": 0.043863013624248125,
"volume": 3419.737669759147,
"volume_molar": 13.729427739709319,
"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"energy": -244.52301158,
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"updated_at": "2021-11-28T01:37:55.407000Z",
"spacegroup": 187
},
{
"id": "mp-1102396",
"created_at": "2022-09-04T14:47:10.791501Z",
"structure_string": "Ba8 In4\n1.0\n6.005287 0.000000 0.000000\n0.000000 8.220918 0.000000\n0.000000 0.000000 11.114259\nBa In\n8 4\ndirect\n0.250000 0.023088 0.693867 Ba\n0.250000 0.523088 0.806133 Ba\n0.750000 0.976912 0.306133 Ba\n0.750000 0.476912 0.193867 Ba\n0.250000 0.672843 0.426204 Ba\n0.250000 0.172843 0.073796 Ba\n0.750000 0.327157 0.573796 Ba\n0.750000 0.827157 0.926204 Ba\n0.250000 0.231059 0.395468 In\n0.250000 0.731059 0.104532 In\n0.750000 0.768941 0.604532 In\n0.750000 0.268941 0.895468 In\n",
"nsites": 12,
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"elements": [
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"volume": 548.6995412991274,
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"formula_full": "Ba8 In4",
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{
"id": "mp-1006164",
"created_at": "2022-09-04T14:47:03.469274Z",
"structure_string": "Pm2 Pu6\n1.0\n3.476725 -6.021864 0.000000\n3.476725 6.021864 0.000000\n0.000000 0.000000 5.553094\nPm Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.162300 0.324601 0.250000 Pu\n0.675399 0.837700 0.250000 Pu\n0.162300 0.837700 0.250000 Pu\n0.837700 0.675399 0.750000 Pu\n0.324601 0.162300 0.750000 Pu\n0.837700 0.162300 0.750000 Pu\n",
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"formula_full": "Pm2 Pu6",
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{
"id": "mp-1183947",
"created_at": "2022-09-04T14:47:03.609737Z",
"structure_string": "Cs2 Ac2\n1.0\n2.034574 -3.523986 0.000000\n2.034574 3.523986 0.000000\n0.000000 0.000000 15.999379\nCs Ac\n2 2\ndirect\n0.666667 0.333333 0.811198 Cs\n0.333333 0.666667 0.311198 Cs\n0.666667 0.333333 0.563802 Ac\n0.333333 0.666667 0.063802 Ac\n",
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"formula_full": "Cs2 Ac2",
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}