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{
"id": "mp-1200177",
"created_at": "2022-09-04T14:44:17.884679Z",
"structure_string": "Cu16 Sn8 Se24\n1.0\n6.121956 3.533997 0.000000\n-6.121956 3.533997 0.000000\n0.000000 2.289752 26.731366\nCu Sn Se\n16 8 24\ndirect\n0.682614 0.854926 0.985464 Cu\n0.854926 0.682614 0.485464 Cu\n0.025189 0.517087 0.985345 Cu\n0.517087 0.025189 0.485345 Cu\n0.373615 0.883434 0.860469 Cu\n0.883434 0.373615 0.360469 Cu\n0.062440 0.225398 0.859952 Cu\n0.225398 0.062440 0.359952 Cu\n0.100145 0.918641 0.735459 Cu\n0.918641 0.100145 0.235459 Cu\n0.419657 0.583551 0.735324 Cu\n0.583551 0.419657 0.235324 Cu\n0.126608 0.635126 0.609769 Cu\n0.635126 0.126608 0.109769 Cu\n0.472485 0.292676 0.610373 Cu\n0.292676 0.472485 0.110373 Cu\n0.330434 0.166356 0.980769 Sn\n0.166356 0.330434 0.480769 Sn\n0.717017 0.569593 0.856325 Sn\n0.569593 0.717017 0.356325 Sn\n0.758572 0.273904 0.730758 Sn\n0.273904 0.758572 0.230758 Sn\n0.785274 0.951818 0.606268 Sn\n0.951818 0.785274 0.106268 Sn\n0.164425 0.329112 0.581352 Se\n0.329112 0.164425 0.081352 Se\n0.710629 0.543708 0.956841 Se\n0.543708 0.710629 0.456841 Se\n0.769433 0.912620 0.706845 Se\n0.912620 0.769433 0.206845 Se\n0.128565 0.624032 0.700090 Se\n0.624032 0.128565 0.200090 Se\n0.409297 0.266805 0.700860 Se\n0.266805 0.409297 0.200860 Se\n0.726766 0.208480 0.831325 Se\n0.208480 0.726766 0.331325 Se\n0.083281 0.922882 0.825715 Se\n0.922882 0.083281 0.325715 Se\n0.360686 0.835839 0.950756 Se\n0.835839 0.360686 0.450756 Se\n0.450487 0.972704 0.575502 Se\n0.972704 0.450487 0.075502 Se\n0.371623 0.569531 0.825652 Se\n0.569531 0.371623 0.325652 Se\n0.998746 0.193410 0.950427 Se\n0.193410 0.998746 0.450427 Se\n0.806917 0.617864 0.575731 Se\n0.617864 0.806917 0.075731 Se\n",
"nsites": 48,
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"volume": 1156.6648241738822,
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"formula_full": "Cu16 Sn8 Se24",
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"formula_anonymous": "AB2C3",
"energy": -206.30988538000005,
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"spacegroup": 9
},
{
"id": "mp-1095921",
"created_at": "2022-09-04T14:44:08.702452Z",
"structure_string": "Li1 Zn2 Ag1\n1.0\n-5.234082 5.439372 7.688627\n5.234082 -5.439372 7.688627\n5.234082 5.439372 -7.688627\nLi Zn Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.251423 0.251423 Zn\n0.000000 0.748577 0.748577 Zn\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
"Li",
"Zn",
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],
"chemical_system": "Ag-Li-Zn",
"density": 0.46583003597863243,
"density_atomic": 0.004568376870100116,
"volume": 875.5845048992948,
"volume_molar": 131.82232839446155,
"formula_full": "Li1 Zn2 Ag1",
"formula_reduced": "LiZn2Ag",
"formula_anonymous": "ABC2",
"energy": -3.95614465,
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"total_magnetization": 6.74e-05,
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"updated_at": "2021-11-28T01:36:36.744000Z",
"spacegroup": 71
},
{
"id": "mp-1227510",
"created_at": "2022-09-04T14:44:18.289444Z",
"structure_string": "Bi8 I2 Br6\n1.0\n2.165771 -7.207230 0.000000\n2.165771 7.207230 0.000000\n0.000000 0.000000 20.633498\nBi I Br\n8 2 6\ndirect\n0.255030 0.744970 0.864504 Bi\n0.744970 0.255030 0.364504 Bi\n0.056292 0.943708 0.503802 Bi\n0.943708 0.056292 0.003802 Bi\n0.294780 0.705220 0.011093 Bi\n0.705220 0.294780 0.511093 Bi\n0.016174 0.983826 0.650996 Bi\n0.983826 0.016174 0.150996 Bi\n0.340882 0.659118 0.195670 I\n0.659118 0.340882 0.695670 I\n0.381314 0.618686 0.624617 Br\n0.618686 0.381314 0.124617 Br\n0.117094 0.882906 0.325925 Br\n0.882906 0.117094 0.825925 Br\n0.375863 0.624137 0.398292 Br\n0.624137 0.375863 0.898292 Br\n",
"nsites": 16,
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"elements": [
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"I",
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],
"chemical_system": "Bi-Br-I",
"density": 6.200035206384768,
"density_atomic": 0.024839120306741062,
"volume": 644.1451952570872,
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"formula_full": "Bi8 I2 Br6",
"formula_reduced": "Bi4IBr3",
"formula_anonymous": "AB3C4",
"energy": -54.77165295,
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"spacegroup": 36
},
{
"id": "mp-731813",
"created_at": "2022-09-04T14:44:13.286892Z",
"structure_string": "Pb4 Br10 N2\n1.0\n-4.242090 4.242090 7.230437\n4.242090 -4.242090 7.230437\n4.242090 4.242090 -7.230437\nPb Br N\n4 10 2\ndirect\n0.171378 0.671378 0.842757 Pb\n0.828622 0.328622 0.157243 Pb\n0.671378 0.828622 0.500000 Pb\n0.328622 0.171378 0.500000 Pb\n0.772797 0.272797 0.781480 Br\n0.491317 0.991317 0.218520 Br\n0.272797 0.491317 0.500000 Br\n0.991317 0.772797 0.500000 Br\n0.227203 0.727203 0.218520 Br\n0.508683 0.008683 0.781480 Br\n0.727203 0.508683 0.500000 Br\n0.008683 0.227203 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.750000 0.750000 0.000000 N\n0.250000 0.250000 0.000000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Br",
"N"
],
"chemical_system": "Br-N-Pb",
"density": 5.283073920930925,
"density_atomic": 0.03074225272196282,
"volume": 520.4563291020411,
"volume_molar": 19.5891329580336,
"formula_full": "Pb4 Br10 N2",
"formula_reduced": "Pb2Br5N",
"formula_anonymous": "AB2C5",
"energy": -52.99956445,
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"updated_at": "2021-11-28T01:36:26.430000Z",
"spacegroup": 140
},
{
"id": "mp-561639",
"created_at": "2022-09-04T14:44:18.293041Z",
"structure_string": "Cs4 Sb4 S8\n1.0\n9.955110 0.000000 0.000000\n0.000000 7.188107 0.000000\n0.000000 1.702027 7.815076\nCs Sb S\n4 4 8\ndirect\n0.571836 0.787586 0.346181 Cs\n0.928164 0.287586 0.346181 Cs\n0.428164 0.212414 0.653819 Cs\n0.071836 0.712414 0.653819 Cs\n0.836572 0.145269 0.898738 Sb\n0.163428 0.854731 0.101262 Sb\n0.663428 0.645269 0.898738 Sb\n0.336572 0.354731 0.101262 Sb\n0.254617 0.544966 0.307989 S\n0.754617 0.955034 0.692011 S\n0.432547 0.695083 0.813245 S\n0.932547 0.804917 0.186755 S\n0.245383 0.044966 0.307989 S\n0.745383 0.455034 0.692011 S\n0.067453 0.195083 0.813245 S\n0.567453 0.304917 0.186755 S\n",
"nsites": 16,
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"elements": [
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"density": 3.7864079512832878,
"density_atomic": 0.028610548273999593,
"volume": 559.2343022150442,
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"formula_full": "Cs4 Sb4 S8",
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"formula_anonymous": "ABC2",
"energy": -68.76265532000001,
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},
{
"id": "mp-1216061",
"created_at": "2022-09-04T14:44:17.887088Z",
"structure_string": "Yb8 Sn4 S20\n1.0\n3.874026 0.000000 0.000000\n0.000000 11.453675 0.000000\n0.000000 0.000000 15.124537\nYb Sn S\n8 4 20\ndirect\n0.019795 0.742059 0.424947 Yb\n0.019795 0.257941 0.575053 Yb\n0.980205 0.242059 0.075053 Yb\n0.980205 0.757941 0.924947 Yb\n0.989499 0.877412 0.176632 Yb\n0.989499 0.122588 0.823368 Yb\n0.010501 0.377412 0.323368 Yb\n0.010501 0.622588 0.676632 Yb\n0.529104 0.063284 0.371010 Sn\n0.529104 0.936716 0.628990 Sn\n0.470896 0.563284 0.128990 Sn\n0.470896 0.436716 0.871010 Sn\n0.528221 0.259097 0.436884 S\n0.528221 0.740903 0.563116 S\n0.471779 0.759097 0.063116 S\n0.471779 0.240903 0.936884 S\n0.981865 0.500000 0.000000 S\n0.018135 0.000000 0.500000 S\n0.510819 0.857820 0.318406 S\n0.510819 0.142180 0.681594 S\n0.489181 0.357820 0.181594 S\n0.489181 0.642180 0.818406 S\n0.511079 0.550465 0.390931 S\n0.511079 0.449535 0.609069 S\n0.488921 0.050465 0.109069 S\n0.488921 0.949535 0.890931 S\n0.966340 0.619970 0.231706 S\n0.966340 0.380030 0.768294 S\n0.033660 0.119970 0.268294 S\n0.033660 0.880030 0.731706 S\n0.207816 0.500000 0.500000 S\n0.792184 0.000000 0.000000 S\n",
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"density": 6.186991700129581,
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"volume": 671.1034563669566,
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"formula_full": "Yb8 Sn4 S20",
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{
"id": "mp-28457",
"created_at": "2022-09-04T14:44:13.301634Z",
"structure_string": "Ba2 Ta15 O32\n1.0\n12.222511 -3.932857 0.000000\n12.222511 3.932857 0.000000\n10.957029 0.000000 6.693329\nBa Ta O\n2 15 32\ndirect\n0.360233 0.360233 0.360233 Ba\n0.639767 0.639767 0.639767 Ba\n0.555283 0.317137 0.724554 Ta\n0.275446 0.444717 0.682863 Ta\n0.682863 0.275446 0.444717 Ta\n0.444717 0.682863 0.275446 Ta\n0.861320 0.861320 0.861320 Ta\n0.138680 0.138680 0.138680 Ta\n0.926794 0.805156 0.471285 Ta\n0.471285 0.926794 0.805156 Ta\n0.805156 0.471285 0.926794 Ta\n0.073206 0.194844 0.528715 Ta\n0.528715 0.073206 0.194844 Ta\n0.194844 0.528715 0.073206 Ta\n0.000000 0.000000 0.000000 Ta\n0.317137 0.724554 0.555283 Ta\n0.724554 0.555283 0.317137 Ta\n0.960095 0.181334 0.763284 O\n0.763284 0.960095 0.181334 O\n0.181334 0.763284 0.960095 O\n0.039905 0.818666 0.236716 O\n0.236716 0.039905 0.818666 O\n0.818666 0.236716 0.039905 O\n0.467670 0.352291 0.058458 O\n0.058458 0.467670 0.352291 O\n0.352291 0.058458 0.467670 O\n0.532330 0.647709 0.941542 O\n0.941542 0.532330 0.647709 O\n0.647709 0.941542 0.532330 O\n0.071535 0.956708 0.658722 O\n0.658722 0.071535 0.956708 O\n0.956708 0.658722 0.071535 O\n0.928465 0.043292 0.341278 O\n0.341278 0.928465 0.043292 O\n0.538814 0.803097 0.362981 O\n0.803097 0.362981 0.538814 O\n0.362981 0.538814 0.803097 O\n0.461186 0.196903 0.637019 O\n0.196903 0.637019 0.461186 O\n0.637019 0.461186 0.196903 O\n0.760011 0.071808 0.667526 O\n0.071808 0.667526 0.760011 O\n0.667526 0.760011 0.071808 O\n0.239989 0.928192 0.332474 O\n0.928192 0.332474 0.239989 O\n0.332474 0.239989 0.928192 O\n0.237778 0.237778 0.237778 O\n0.762222 0.762222 0.762222 O\n0.043292 0.341278 0.928465 O\n",
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"formula_full": "Ba2 Ta15 O32",
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{
"id": "mp-30240",
"created_at": "2022-09-04T14:44:13.387065Z",
"structure_string": "Ca2 Co1 O3\n1.0\n2.316610 2.327625 0.000000\n-2.316610 2.327625 0.000000\n0.000000 1.514609 10.981519\nCa Co O\n2 1 3\ndirect\n0.562988 0.562988 0.798090 Ca\n0.437012 0.437012 0.201910 Ca\n0.000000 0.000000 0.000000 Co\n0.061501 0.061501 0.803533 O\n0.938499 0.938499 0.196467 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Nd2 Al20 Os4\n1.0\n4.579438 -5.148287 0.000000\n4.579438 5.148287 0.000000\n0.000000 0.000000 9.221798\nNd Al Os\n2 20 4\ndirect\n0.874285 0.125715 0.750000 Nd\n0.125715 0.874285 0.250000 Nd\n0.622145 0.377855 0.549637 Al\n0.377855 0.622145 0.450363 Al\n0.377855 0.622145 0.049637 Al\n0.622145 0.377855 0.950363 Al\n0.226559 0.226559 0.500000 Al\n0.773441 0.773441 0.500000 Al\n0.773441 0.773441 0.000000 Al\n0.226559 0.226559 0.000000 Al\n0.839809 0.160191 0.102286 Al\n0.160191 0.839809 0.897714 Al\n0.160191 0.839809 0.602286 Al\n0.839809 0.160191 0.397714 Al\n0.857081 0.587128 0.750000 Al\n0.142919 0.412872 0.250000 Al\n0.412872 0.142919 0.750000 Al\n0.587128 0.857081 0.250000 Al\n0.219288 0.483338 0.750000 Al\n0.780712 0.516662 0.250000 Al\n0.516662 0.780712 0.750000 Al\n0.483338 0.219288 0.250000 Al\n0.000000 0.500000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n",
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{
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"structure_string": "Eu4 In2 Pt4\n1.0\n2.940010 5.122672 0.000000\n-2.940010 5.122672 0.000000\n0.000000 2.060537 8.147386\nEu In Pt\n4 2 4\ndirect\n0.791383 0.504326 0.352213 Eu\n0.495674 0.208617 0.147787 Eu\n0.208617 0.495674 0.647787 Eu\n0.504326 0.791383 0.852213 Eu\n0.146050 0.853950 0.250000 In\n0.853950 0.146050 0.750000 In\n0.000415 0.726000 0.002610 Pt\n0.274000 0.999585 0.497390 Pt\n0.999585 0.274000 0.997390 Pt\n0.726000 0.000415 0.502610 Pt\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Eu-In-Pt",
"density": 10.946815539537438,
"density_atomic": 0.04074800539713213,
"volume": 245.4107852038276,
"volume_molar": 14.778982925195752,
"formula_full": "Eu4 In2 Pt4",
"formula_reduced": "Eu2InPt2",
"formula_anonymous": "AB2C2",
"energy": -79.75940435,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.75940435,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:25.356000Z",
"spacegroup": 15
},
{
"id": "mp-631330",
"created_at": "2022-09-04T14:44:13.392717Z",
"structure_string": "Li1 Ta1 W2\n1.0\n0.000000 3.171373 3.171373\n3.171373 0.000000 3.171373\n3.171373 3.171373 0.000000\nLi Ta W\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ta\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.750000 W\n",
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],
"chemical_system": "Li-Ta-W",
"density": 14.461556523884939,
"density_atomic": 0.0627029570307305,
"volume": 63.792844698530146,
"volume_molar": 9.60423725638421,
"formula_full": "Li1 Ta1 W2",
"formula_reduced": "LiTaW2",
"formula_anonymous": "ABC2",
"energy": -37.45933659,
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"is_stable": null,
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"energy_uncorrected": -37.45933659,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0079315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.328000Z",
"spacegroup": 225
},
{
"id": "mp-1078734",
"created_at": "2022-09-04T14:44:13.418345Z",
"structure_string": "Co1 I3 N6\n1.0\n0.000000 3.982626 3.982626\n3.982626 0.000000 3.982626\n3.982626 3.982626 0.000000\nCo I N\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 I\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n0.760823 0.760823 0.239177 N\n0.239177 0.760823 0.239177 N\n0.760823 0.239177 0.239177 N\n0.239177 0.239177 0.760823 N\n0.760823 0.239177 0.760823 N\n0.239177 0.760823 0.760823 N\n",
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"elements": [
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],
"chemical_system": "Co-I-N",
"density": 6.883069571499076,
"density_atomic": 0.07915191568511035,
"volume": 126.33933005213603,
"volume_molar": 7.608332290980613,
"formula_full": "Co1 I3 N6",
"formula_reduced": "Co(IN2)3",
"formula_anonymous": "AB3C6",
"energy": -43.73231627,
"energy_per_atom": -4.373231627,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 0.0036011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.221000Z",
"spacegroup": 225
}
]
}