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{
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{
"id": "mp-1044049",
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"structure_string": "Ca4 Bi12 O28\n1.0\n5.746955 0.000000 0.000000\n0.000000 11.191360 0.000000\n0.000000 0.000000 11.228768\nCa Bi O\n4 12 28\ndirect\n0.682637 0.750000 0.144085 Ca\n0.182637 0.250000 0.355915 Ca\n0.317363 0.250000 0.855915 Ca\n0.817363 0.750000 0.644085 Ca\n0.357703 0.991271 0.633432 Bi\n0.857703 0.008729 0.866568 Bi\n0.642297 0.491271 0.366568 Bi\n0.142297 0.508729 0.133432 Bi\n0.321284 0.750000 0.852271 Bi\n0.821284 0.250000 0.647729 Bi\n0.678716 0.250000 0.147729 Bi\n0.178716 0.750000 0.352271 Bi\n0.857703 0.491271 0.866568 Bi\n0.357703 0.508729 0.633432 Bi\n0.142297 0.991271 0.133432 Bi\n0.642297 0.008729 0.366568 Bi\n0.927717 0.127240 0.223545 O\n0.427717 0.872760 0.276455 O\n0.072283 0.627240 0.776455 O\n0.572283 0.372760 0.723545 O\n0.072283 0.872760 0.776455 O\n0.572283 0.127240 0.723545 O\n0.927717 0.372760 0.223545 O\n0.427717 0.627240 0.276455 O\n0.435599 0.125082 0.217093 O\n0.935599 0.874918 0.282907 O\n0.564401 0.625082 0.782907 O\n0.064401 0.374918 0.717093 O\n0.564401 0.874918 0.782907 O\n0.064401 0.125082 0.717093 O\n0.435599 0.374918 0.217093 O\n0.935599 0.625082 0.282907 O\n0.172622 0.750000 0.533992 O\n0.672622 0.250000 0.966008 O\n0.827378 0.250000 0.466008 O\n0.327378 0.750000 0.033992 O\n0.160185 0.414952 0.961954 O\n0.660185 0.585048 0.538046 O\n0.839815 0.914952 0.038046 O\n0.339815 0.085048 0.461954 O\n0.839815 0.585048 0.038046 O\n0.339815 0.414952 0.461954 O\n0.160185 0.085048 0.961954 O\n0.660185 0.914952 0.538046 O\n",
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"formula_full": "Ca4 Bi12 O28",
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{
"id": "mp-2559",
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"structure_string": "Se1 S1\n1.0\n0.000000 2.709731 2.709731\n2.709731 0.000000 2.709731\n2.709731 2.709731 0.000000\nSe S\n1 1\ndirect\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 S\n",
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"formula_full": "Se1 S1",
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"spacegroup": 225
},
{
"id": "mp-889",
"created_at": "2022-09-04T14:44:23.648660Z",
"structure_string": "Cr3 B4\n1.0\n-1.459300 1.471422 6.521921\n1.459300 -1.471422 6.521921\n1.459300 1.471422 -6.521921\nCr B\n3 4\ndirect\n0.185991 0.685991 0.500000 Cr\n0.814009 0.314009 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.933622 0.933622 0.000000 B\n0.066378 0.066378 0.000000 B\n0.360179 0.860179 0.500000 B\n0.639821 0.139821 0.500000 B\n",
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"formula_full": "Cr3 B4",
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"energy": -58.89860596,
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{
"id": "mp-1181359",
"created_at": "2022-09-04T14:44:08.446736Z",
"structure_string": "Mg2 Cd4 Cl12 O24\n1.0\n0.000000 8.940746 15.049023\n3.893517 0.000000 15.049023\n3.893517 8.940746 0.000000\nMg Cd Cl O\n2 4 12 24\ndirect\n0.228388 0.271612 0.271612 Mg\n0.978388 0.021612 0.021612 Mg\n0.426073 0.097908 0.478279 Cd\n0.997741 0.478279 0.097908 Cd\n0.152092 0.823927 0.252259 Cd\n0.771721 0.252259 0.823927 Cd\n0.109550 0.325087 0.802038 Cl\n0.763325 0.802038 0.325087 Cl\n0.924913 0.140450 0.486675 Cl\n0.447962 0.486675 0.140450 Cl\n0.456584 0.917147 0.317590 Cl\n0.308678 0.317590 0.917147 Cl\n0.332853 0.793416 0.941322 Cl\n0.932410 0.941322 0.793416 Cl\n0.326056 0.329249 0.403446 Cl\n0.941249 0.403446 0.329249 Cl\n0.920751 0.923944 0.308751 Cl\n0.846554 0.308751 0.923944 Cl\n0.487814 0.862616 0.682981 O\n0.966589 0.682981 0.862616 O\n0.387384 0.762186 0.283411 O\n0.567019 0.283411 0.762186 O\n0.174960 0.422470 0.403711 O\n0.998860 0.403711 0.422470 O\n0.827530 0.075040 0.251140 O\n0.846289 0.251140 0.075040 O\n0.439936 0.036590 0.256296 O\n0.267179 0.256296 0.036590 O\n0.213410 0.810064 0.982821 O\n0.993704 0.982821 0.810064 O\n0.755493 0.650161 0.835440 O\n0.758907 0.835440 0.650161 O\n0.599839 0.494507 0.491093 O\n0.414560 0.491093 0.494507 O\n0.360418 0.974266 0.860273 O\n0.805043 0.860273 0.974266 O\n0.275734 0.889582 0.444957 O\n0.389727 0.444957 0.889582 O\n0.614047 0.729906 0.921074 O\n0.734973 0.921074 0.729906 O\n0.520094 0.635953 0.515027 O\n0.328926 0.515027 0.635953 O\n",
"nsites": 42,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cd-Cl-Mg-O",
"density": 2.072502121598587,
"density_atomic": 0.04008622469143687,
"volume": 1047.741470375282,
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"formula_full": "Mg2 Cd4 Cl12 O24",
"formula_reduced": "MgCd2(ClO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -167.27384192,
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"updated_at": "2021-11-28T01:36:34.643000Z",
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},
{
"id": "mp-1093791",
"created_at": "2022-09-04T14:44:08.447412Z",
"structure_string": "Mn2 Al1 Tc1\n1.0\n-4.892877 5.150512 7.397489\n4.892877 -5.150512 7.397489\n4.892877 5.150512 -7.397489\nMn Al Tc\n2 1 1\ndirect\n0.000000 0.258940 0.258940 Mn\n0.000000 0.741060 0.741060 Mn\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"density_atomic": 0.005364150698396151,
"volume": 745.6912053563253,
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"formula_full": "Mn2 Al1 Tc1",
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"spacegroup": 71
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{
"id": "mp-1232081",
"created_at": "2022-09-04T14:44:08.465395Z",
"structure_string": "Tm8 Mg4 Se16\n1.0\n3.967653 0.000000 0.000000\n0.000000 13.034087 0.000000\n0.000000 0.000000 13.873826\nTm Mg Se\n8 4 16\ndirect\n0.250000 0.113763 0.075730 Tm\n0.750000 0.886237 0.924270 Tm\n0.750000 0.386237 0.575730 Tm\n0.250000 0.613763 0.424270 Tm\n0.250000 0.144188 0.702071 Tm\n0.750000 0.855812 0.297929 Tm\n0.750000 0.355812 0.202071 Tm\n0.250000 0.644188 0.797929 Tm\n0.750000 0.115883 0.442351 Mg\n0.250000 0.884117 0.557649 Mg\n0.250000 0.384117 0.942351 Mg\n0.750000 0.615883 0.057649 Mg\n0.750000 0.015208 0.614149 Se\n0.250000 0.984792 0.385851 Se\n0.250000 0.484792 0.114149 Se\n0.750000 0.515208 0.885851 Se\n0.250000 0.030959 0.880783 Se\n0.750000 0.969041 0.119217 Se\n0.750000 0.469041 0.380783 Se\n0.250000 0.530959 0.619217 Se\n0.250000 0.219348 0.252003 Se\n0.750000 0.780652 0.747997 Se\n0.750000 0.280652 0.752003 Se\n0.250000 0.719348 0.247997 Se\n0.750000 0.256717 0.015219 Se\n0.250000 0.743283 0.984781 Se\n0.250000 0.243283 0.515219 Se\n0.750000 0.756717 0.484781 Se\n",
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"formula_full": "Tm8 Mg4 Se16",
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{
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"structure_string": "Sc6 Fe6 O18\n1.0\n2.923590 -5.063806 0.000000\n2.923590 5.063806 0.000000\n0.000000 0.000000 11.581486\nSc Fe O\n6 6 18\ndirect\n0.333333 0.666667 0.234888 Sc\n0.000000 0.000000 0.276909 Sc\n0.000000 0.000000 0.776909 Sc\n0.333333 0.666667 0.734888 Sc\n0.666667 0.333333 0.734888 Sc\n0.666667 0.333333 0.234888 Sc\n0.000000 0.666120 0.502719 Fe\n0.000000 0.333880 0.002719 Fe\n0.333880 0.333880 0.502719 Fe\n0.666120 0.666120 0.002719 Fe\n0.333880 0.000000 0.002719 Fe\n0.666120 0.000000 0.502719 Fe\n0.000000 0.698671 0.673070 O\n0.000000 0.632500 0.336107 O\n0.000000 0.367500 0.836107 O\n0.000000 0.301329 0.173070 O\n0.333333 0.666667 0.030294 O\n0.000000 0.000000 0.471852 O\n0.000000 0.000000 0.971852 O\n0.333333 0.666667 0.530294 O\n0.301329 0.301329 0.673070 O\n0.367500 0.367500 0.336107 O\n0.301329 0.000000 0.173070 O\n0.632500 0.632500 0.836107 O\n0.698671 0.698671 0.173070 O\n0.367500 0.000000 0.836107 O\n0.666667 0.333333 0.530294 O\n0.666667 0.333333 0.030294 O\n0.632500 0.000000 0.336107 O\n0.698671 0.000000 0.673070 O\n",
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{
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"structure_string": "Cu1 Ge1 I3\n1.0\n4.936425 3.955390 0.000000\n-4.936425 3.955390 0.000000\n0.000000 0.324233 4.320949\nCu Ge I\n1 1 3\ndirect\n0.961449 0.961449 0.461241 Cu\n0.391067 0.391067 0.898233 Ge\n0.627816 0.627816 0.376359 I\n0.837010 0.206658 0.888083 I\n0.206658 0.837010 0.888083 I\n",
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{
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"structure_string": "La2 Al6\n1.0\n3.322003 -5.753879 0.000000\n3.322003 5.753879 0.000000\n0.000000 0.000000 4.672344\nLa Al\n2 6\ndirect\n0.333333 0.666667 0.250000 La\n0.666667 0.333333 0.750000 La\n0.861654 0.723308 0.250000 Al\n0.138346 0.861654 0.750000 Al\n0.723308 0.861654 0.750000 Al\n0.276692 0.138346 0.250000 Al\n0.861654 0.138346 0.250000 Al\n0.138346 0.276692 0.750000 Al\n",
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{
"id": "mp-1194050",
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"structure_string": "Gd6 Si4 S16 Br2\n1.0\n3.795760 7.875838 0.000000\n-3.795760 7.875838 0.000000\n0.000000 1.774072 10.716151\nGd Si S Br\n6 4 16 2\ndirect\n0.924916 0.676948 0.680564 Gd\n0.323052 0.075084 0.819436 Gd\n0.075084 0.323052 0.319436 Gd\n0.676948 0.924916 0.180564 Gd\n0.629013 0.370987 0.750000 Gd\n0.370987 0.629013 0.250000 Gd\n0.305966 0.379415 0.023979 Si\n0.620585 0.694034 0.476021 Si\n0.694034 0.620585 0.976021 Si\n0.379415 0.305966 0.523979 Si\n0.102115 0.613600 0.140717 S\n0.386400 0.897885 0.359283 S\n0.897885 0.386400 0.859282 S\n0.613600 0.102115 0.640718 S\n0.283345 0.150671 0.087116 S\n0.849329 0.716655 0.412884 S\n0.716655 0.849329 0.912884 S\n0.150671 0.283345 0.587116 S\n0.600218 0.266230 0.035140 S\n0.733770 0.399782 0.464860 S\n0.399782 0.733770 0.964860 S\n0.266230 0.600218 0.535140 S\n0.259945 0.450026 0.830265 S\n0.549974 0.740055 0.669735 S\n0.740055 0.549974 0.169735 S\n0.450026 0.259945 0.330265 S\n0.986066 0.013934 0.250000 Br\n0.013934 0.986066 0.750000 Br\n",
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{
"id": "mp-1104417",
"created_at": "2022-09-04T14:44:09.137611Z",
"structure_string": "La10 Ru4\n1.0\n3.360922 8.458929 0.000000\n-3.360922 8.458929 0.000000\n0.000000 0.665925 7.320136\nLa Ru\n10 4\ndirect\n0.019386 0.795704 0.907685 La\n0.204296 0.980614 0.592315 La\n0.980614 0.204296 0.092315 La\n0.795704 0.019386 0.407685 La\n0.361337 0.207702 0.816406 La\n0.792298 0.638663 0.683594 La\n0.638663 0.792298 0.183594 La\n0.207702 0.361337 0.316406 La\n0.578368 0.421632 0.750000 La\n0.421632 0.578368 0.250000 La\n0.175578 0.602666 0.579647 Ru\n0.397334 0.824422 0.920353 Ru\n0.824422 0.397334 0.420353 Ru\n0.602666 0.175578 0.079647 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
"La",
"Ru"
],
"chemical_system": "La-Ru",
"density": 7.154635129908844,
"density_atomic": 0.033636056780197404,
"volume": 416.22001328771205,
"volume_molar": 17.903825051054806,
"formula_full": "La10 Ru4",
"formula_reduced": "La5Ru2",
"formula_anonymous": "A2B5",
"energy": -90.27680955,
"energy_per_atom": -6.448343539285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.27680955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.584000Z",
"spacegroup": 15
},
{
"id": "mp-1071645",
"created_at": "2022-09-04T14:44:26.289103Z",
"structure_string": "Y1 In1 Cu4\n1.0\n0.000000 3.621142 3.621142\n3.621142 0.000000 3.621142\n3.621142 3.621142 0.000000\nY In Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 In\n0.624709 0.624709 0.125872 Cu\n0.624709 0.125872 0.624709 Cu\n0.125872 0.624709 0.624709 Cu\n0.624709 0.624709 0.624709 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"In",
"Cu"
],
"chemical_system": "Cu-In-Y",
"density": 8.00682845035762,
"density_atomic": 0.06318072247840624,
"volume": 94.96567567822078,
"volume_molar": 9.5316111050459,
"formula_full": "Y1 In1 Cu4",
"formula_reduced": "YInCu4",
"formula_anonymous": "ABC4",
"energy": -27.23848911,
"energy_per_atom": -4.539748185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.23848911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0119618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.371000Z",
"spacegroup": 216
}
]
}