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{
"id": "mp-1211909",
"created_at": "2022-09-04T14:39:43.926556Z",
"structure_string": "K4 Mo2 Br8\n1.0\n0.000000 0.000000 8.410681\n-5.434774 5.434774 4.205340\n-5.434774 -5.434774 4.205340\nK Mo Br\n4 2 8\ndirect\n0.267620 0.000000 0.464761 K\n0.732380 0.000000 0.535239 K\n0.732380 0.535239 0.000000 K\n0.267620 0.464761 0.000000 K\n0.133885 0.000000 0.000000 Mo\n0.866115 0.000000 0.000000 Mo\n0.217867 0.231717 0.768283 Br\n0.782133 0.768283 0.231717 Br\n0.217867 0.768283 0.231717 Br\n0.986150 0.231717 0.231717 Br\n0.782133 0.231717 0.768283 Br\n0.013850 0.768283 0.768283 Br\n0.449584 0.768283 0.768283 Br\n0.550416 0.231717 0.231717 Br\n",
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{
"id": "mp-1212235",
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"structure_string": "Pd1 Pt3 F6\n1.0\n-2.768675 -4.170112 -0.088987\n-4.178670 4.931294 -0.675111\n-1.347071 0.191922 -16.106630\nPd Pt F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.957644 0.273732 0.927207 F\n0.042356 0.726268 0.072793 F\n0.926294 0.943710 0.616754 F\n0.073706 0.056290 0.383246 F\n0.626180 0.826715 0.967979 F\n0.373820 0.173285 0.032021 F\n",
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"formula_full": "Pd1 Pt3 F6",
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"updated_at": "2021-11-28T01:35:28.763000Z",
"spacegroup": 2
},
{
"id": "mp-989540",
"created_at": "2022-09-04T14:44:22.512127Z",
"structure_string": "Sr6 Sn2 N1 O1\n1.0\n0.000000 5.217980 5.217980\n5.217980 0.000000 5.217980\n5.217980 5.217980 0.000000\nSr Sn N O\n6 2 1 1\ndirect\n0.247964 0.752036 0.752036 Sr\n0.247964 0.752036 0.247964 Sr\n0.752036 0.247964 0.752036 Sr\n0.752036 0.752036 0.247964 Sr\n0.247964 0.247964 0.752036 Sr\n0.752036 0.247964 0.247964 Sr\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "N-O-Sn-Sr",
"density": 4.635163568637159,
"density_atomic": 0.035193525462210856,
"volume": 284.14317317364316,
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"formula_full": "Sr6 Sn2 N1 O1",
"formula_reduced": "Sr6Sn2NO",
"formula_anonymous": "ABC2D6",
"energy": -43.04687842,
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"updated_at": "2021-11-28T01:36:30.208000Z",
"spacegroup": 225
},
{
"id": "mp-1214413",
"created_at": "2022-09-04T14:42:42.367973Z",
"structure_string": "Ba1 Cu5 Ag1 P2\n1.0\n4.111769 0.000000 0.000000\n0.000000 4.111769 0.000000\n0.000000 0.000000 9.206927\nBa Cu Ag P\n1 5 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.188447 Cu\n0.000000 0.500000 0.811553 Cu\n0.500000 0.000000 0.188447 Cu\n0.500000 0.000000 0.811553 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.298392 P\n0.000000 0.000000 0.701608 P\n",
"nsites": 9,
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"elements": [
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"density": 6.666049738493729,
"density_atomic": 0.05781897573595958,
"volume": 155.65823997125213,
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"formula_full": "Ba1 Cu5 Ag1 P2",
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"formula_anonymous": "ABC2D5",
"energy": -38.74216987,
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"updated_at": "2021-11-28T01:36:04.920000Z",
"spacegroup": 123
},
{
"id": "mp-1187685",
"created_at": "2022-09-04T14:42:58.353685Z",
"structure_string": "Tm2 Bi6\n1.0\n3.416464 -5.917490 0.000000\n3.416464 5.917490 0.000000\n0.000000 0.000000 5.998635\nTm Bi\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.172548 0.345097 0.250000 Bi\n0.654903 0.827452 0.250000 Bi\n0.172548 0.827452 0.250000 Bi\n0.827452 0.654903 0.750000 Bi\n0.345097 0.172548 0.750000 Bi\n0.827452 0.172548 0.750000 Bi\n",
"nsites": 8,
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"elements": [
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"density": 10.897512237890743,
"density_atomic": 0.03298322919818805,
"volume": 242.54750655037387,
"volume_molar": 18.25819031791717,
"formula_full": "Tm2 Bi6",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:01.340000Z",
"spacegroup": 194
},
{
"id": "mp-1215643",
"created_at": "2022-09-04T14:40:14.176948Z",
"structure_string": "Zn1 Cu2 Ge1 Se2 S2\n1.0\n5.488323 -0.011801 0.000000\n-0.011801 5.488323 0.000000\n2.738261 2.738261 5.458342\nZn Cu Ge Se S\n1 2 1 2 2\ndirect\n0.993383 0.993383 0.013234 Zn\n0.259185 0.759185 0.481629 Cu\n0.759185 0.259185 0.481629 Cu\n0.492629 0.492629 0.014741 Ge\n0.382805 0.873289 0.743906 Se\n0.873289 0.382805 0.743906 Se\n0.611755 0.611755 0.260477 S\n0.127768 0.127768 0.260477 S\n",
"nsites": 8,
"nelements": 5,
"elements": [
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"Cu",
"Ge",
"Se",
"S"
],
"chemical_system": "Cu-Ge-S-Se-Zn",
"density": 4.9205119790442895,
"density_atomic": 0.04865773917713763,
"volume": 164.41372195440778,
"volume_molar": 12.376532206061825,
"formula_full": "Zn1 Cu2 Ge1 Se2 S2",
"formula_reduced": "ZnCu2Ge(SeS)2",
"formula_anonymous": "ABC2D2E2",
"energy": -34.43608111,
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"updated_at": "2021-11-28T01:34:50.750000Z",
"spacegroup": 42
},
{
"id": "mp-1096070",
"created_at": "2022-09-04T14:39:31.567984Z",
"structure_string": "La2 Cu1 Os1\n1.0\n-5.264704 5.967753 8.437220\n5.264704 -5.967753 8.437220\n5.264704 5.967753 -8.437220\nLa Cu Os\n2 1 1\ndirect\n0.000000 0.270995 0.270995 La\n0.000000 0.729005 0.729005 La\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"Os"
],
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"density": 0.8324904054744459,
"density_atomic": 0.0037723834260105053,
"volume": 1060.337603123819,
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"formula_full": "La2 Cu1 Os1",
"formula_reduced": "La2CuOs",
"formula_anonymous": "ABC2",
"energy": -17.21738284,
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{
"id": "mp-643288",
"created_at": "2022-09-04T14:39:12.015726Z",
"structure_string": "Cs2 Li4 H12 N6\n1.0\n4.564926 -6.556904 0.000000\n4.564926 6.556904 0.000000\n0.000000 0.000000 5.871548\nCs Li H N\n2 4 12 6\ndirect\n0.311703 0.688297 0.750000 Cs\n0.688297 0.311703 0.250000 Cs\n0.848953 0.848953 0.000000 Li\n0.848953 0.848953 0.500000 Li\n0.151047 0.151047 0.000000 Li\n0.151047 0.151047 0.500000 Li\n0.923151 0.369910 0.750000 H\n0.369910 0.923151 0.250000 H\n0.076849 0.630090 0.250000 H\n0.630090 0.076849 0.750000 H\n0.518791 0.398069 0.750000 H\n0.398069 0.518791 0.250000 H\n0.481209 0.601931 0.250000 H\n0.601931 0.481209 0.750000 H\n0.530981 0.064308 0.750000 H\n0.064308 0.530981 0.250000 H\n0.469019 0.935692 0.250000 H\n0.935692 0.469019 0.750000 H\n0.054582 0.945418 0.750000 N\n0.945418 0.054582 0.250000 N\n0.231524 0.028605 0.750000 N\n0.028605 0.231524 0.250000 N\n0.768476 0.971395 0.250000 N\n0.971395 0.768476 0.750000 N\n",
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],
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"volume": 351.49178418215695,
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{
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"structure_string": "H4 N4 F8\n1.0\n3.368107 0.000000 0.000000\n-0.032866 8.589052 0.000000\n-0.022136 -0.494217 9.060879\nH N F\n4 4 8\ndirect\n0.011997 0.521670 0.544482 H\n0.994729 0.025709 0.048806 H\n0.975344 0.454005 0.987576 H\n0.012097 0.957450 0.486864 H\n0.686799 0.233147 0.303215 N\n0.124271 0.681716 0.259779 N\n0.312334 0.730405 0.801684 N\n0.917666 0.177133 0.761085 N\n0.191656 0.547616 0.327023 F\n0.183543 0.993159 0.117978 F\n0.818244 0.491134 0.612580 F\n0.804883 0.049901 0.831992 F\n0.731832 0.168288 0.434613 F\n0.226921 0.902630 0.525798 F\n0.755488 0.399741 0.023918 F\n0.252198 0.666296 0.932606 F\n",
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"formula_full": "H4 N4 F8",
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{
"id": "mp-1194241",
"created_at": "2022-09-04T14:46:01.464397Z",
"structure_string": "Ce4 Cu20 Ag4\n1.0\n5.047409 0.000000 0.000000\n0.000000 8.238932 0.000000\n0.000000 0.000000 10.366494\nCe Cu Ag\n4 20 4\ndirect\n0.250000 0.257490 0.564276 Ce\n0.250000 0.757490 0.935724 Ce\n0.750000 0.742510 0.435724 Ce\n0.750000 0.242510 0.064276 Ce\n0.250000 0.814733 0.252082 Cu\n0.250000 0.314733 0.247918 Cu\n0.750000 0.185267 0.747918 Cu\n0.750000 0.685267 0.752082 Cu\n0.250000 0.555592 0.394908 Cu\n0.250000 0.055592 0.105092 Cu\n0.750000 0.444408 0.605092 Cu\n0.750000 0.944408 0.894908 Cu\n0.250000 0.909702 0.483843 Cu\n0.250000 0.409702 0.016157 Cu\n0.750000 0.090298 0.516157 Cu\n0.750000 0.590298 0.983843 Cu\n0.001384 0.434903 0.812475 Cu\n0.498616 0.934903 0.687525 Cu\n0.501384 0.565097 0.187525 Cu\n0.998616 0.065097 0.312475 Cu\n0.998616 0.565097 0.187525 Cu\n0.501384 0.065097 0.312475 Cu\n0.498616 0.434903 0.812475 Cu\n0.001384 0.934903 0.687525 Cu\n0.250000 0.140778 0.860753 Ag\n0.250000 0.640778 0.639247 Ag\n0.750000 0.859222 0.139247 Ag\n0.750000 0.359222 0.360753 Ag\n",
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{
"id": "mp-1201546",
"created_at": "2022-09-04T14:48:04.632318Z",
"structure_string": "Sr32 Ge8 As32\n1.0\n12.954543 0.000000 0.000000\n0.000000 12.954543 0.000000\n0.000000 0.000000 12.954543\nSr Ge As\n32 8 32\ndirect\n0.132398 0.644465 0.095472 Sr\n0.355535 0.904528 0.132398 Sr\n0.095472 0.867602 0.355535 Sr\n0.867602 0.355535 0.095472 Sr\n0.644465 0.095472 0.132398 Sr\n0.904528 0.132398 0.355535 Sr\n0.132398 0.355535 0.904528 Sr\n0.355535 0.095472 0.867602 Sr\n0.095472 0.132398 0.644465 Sr\n0.867602 0.644465 0.904528 Sr\n0.644465 0.904528 0.867602 Sr\n0.904528 0.867602 0.644465 Sr\n0.632398 0.595472 0.144465 Sr\n0.855535 0.632398 0.404528 Sr\n0.595472 0.855535 0.367602 Sr\n0.367602 0.595472 0.855535 Sr\n0.144465 0.632398 0.595472 Sr\n0.404528 0.855535 0.632398 Sr\n0.632398 0.404528 0.855535 Sr\n0.855535 0.367602 0.595472 Sr\n0.595472 0.144465 0.632398 Sr\n0.367602 0.404528 0.144465 Sr\n0.144465 0.367602 0.404528 Sr\n0.404528 0.144465 0.367602 Sr\n0.855075 0.144925 0.855075 Sr\n0.144925 0.855075 0.855075 Sr\n0.855075 0.855075 0.144925 Sr\n0.144925 0.144925 0.144925 Sr\n0.355075 0.355075 0.644925 Sr\n0.644925 0.355075 0.355075 Sr\n0.355075 0.644925 0.355075 Sr\n0.644925 0.644925 0.644925 Sr\n0.000000 0.500000 0.250000 Ge\n0.500000 0.750000 0.000000 Ge\n0.250000 0.000000 0.500000 Ge\n0.500000 0.250000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.000000 0.500000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.108885 0.618969 0.353526 As\n0.381031 0.646474 0.108885 As\n0.353526 0.891115 0.381031 As\n0.891115 0.381031 0.353526 As\n0.618969 0.353526 0.108885 As\n0.646474 0.108885 0.381031 As\n0.108885 0.381031 0.646474 As\n0.381031 0.353526 0.891115 As\n0.353526 0.108885 0.618969 As\n0.891115 0.618969 0.646474 As\n0.618969 0.646474 0.891115 As\n0.646474 0.891115 0.618969 As\n0.608885 0.853526 0.118969 As\n0.881031 0.608885 0.146474 As\n0.853526 0.881031 0.391115 As\n0.391115 0.853526 0.881031 As\n0.118969 0.608885 0.853526 As\n0.146474 0.881031 0.608885 As\n0.608885 0.146474 0.881031 As\n0.881031 0.391115 0.853526 As\n0.853526 0.118969 0.608885 As\n0.391115 0.146474 0.118969 As\n0.118969 0.391115 0.146474 As\n0.146474 0.118969 0.391115 As\n0.110157 0.889843 0.110157 As\n0.889843 0.110157 0.110157 As\n0.110157 0.110157 0.889843 As\n0.889843 0.889843 0.889843 As\n0.610157 0.610157 0.389843 As\n0.389843 0.610157 0.610157 As\n0.610157 0.389843 0.610157 As\n0.389843 0.389843 0.389843 As\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "As-Ge-Sr",
"density": 4.416668288941459,
"density_atomic": 0.03311816043947993,
"volume": 2174.0337942855454,
"volume_molar": 18.18380211970061,
"formula_full": "Sr32 Ge8 As32",
"formula_reduced": "Sr4GeAs4",
"formula_anonymous": "AB4C4",
"energy": -309.90234611,
"energy_per_atom": -4.304199251527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.90234611,
"band_gap": 0.8140000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.560000Z",
"spacegroup": 218
},
{
"id": "mp-24294",
"created_at": "2022-09-04T14:44:12.847014Z",
"structure_string": "Hg4 H4 Cl4 O16\n1.0\n4.776269 0.000000 0.000000\n0.000000 7.385101 0.000000\n0.000000 0.000000 11.698287\nHg H Cl O\n4 4 4 16\ndirect\n0.438096 0.500000 0.250000 Hg\n0.561904 0.000000 0.750000 Hg\n0.561904 0.500000 0.750000 Hg\n0.438096 0.000000 0.250000 Hg\n0.449619 0.750000 0.594172 H\n0.449619 0.250000 0.905828 H\n0.550381 0.250000 0.405828 H\n0.550381 0.750000 0.094172 H\n0.993807 0.750000 0.938182 Cl\n0.993807 0.250000 0.561818 Cl\n0.006193 0.250000 0.061818 Cl\n0.006193 0.750000 0.438182 Cl\n0.425467 0.750000 0.162821 O\n0.425467 0.250000 0.337179 O\n0.574533 0.250000 0.837179 O\n0.574533 0.750000 0.662821 O\n0.944967 0.414941 0.133053 O\n0.944967 0.585059 0.366947 O\n0.055033 0.914941 0.866947 O\n0.055033 0.085059 0.633053 O\n0.322684 0.750000 0.455261 O\n0.322684 0.250000 0.044739 O\n0.677316 0.250000 0.544739 O\n0.677316 0.750000 0.955261 O\n0.944967 0.914941 0.366947 O\n0.944967 0.085059 0.133053 O\n0.055033 0.414941 0.633053 O\n0.055033 0.585059 0.866947 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Hg-O",
"density": 4.84594102755766,
"density_atomic": 0.06785635730001344,
"volume": 412.63635588635486,
"volume_molar": 8.874836492289585,
"formula_full": "Hg4 H4 Cl4 O16",
"formula_reduced": "HgHClO4",
"formula_anonymous": "ABCD4",
"energy": -120.51486262,
"energy_per_atom": -4.304102236428571,
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"total_magnetization": 0.0025761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.051000Z",
"spacegroup": 57
}
]
}