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"results": [
{
"id": "mp-568646",
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"structure_string": "Ta24 Si8\n1.0\n10.233559 0.000000 0.000000\n0.000000 10.233559 0.000000\n0.000000 0.000000 5.215387\nTa Si\n24 8\ndirect\n0.517495 0.646408 0.273098 Ta\n0.400444 0.085842 0.029468 Ta\n0.713338 0.812143 0.513063 Ta\n0.900444 0.585842 0.470532 Ta\n0.853592 0.017495 0.773098 Ta\n0.017495 0.146408 0.226902 Ta\n0.786662 0.687857 0.986937 Ta\n0.286662 0.187857 0.513063 Ta\n0.687857 0.213338 0.013063 Ta\n0.414158 0.900444 0.529468 Ta\n0.812143 0.286662 0.486937 Ta\n0.353592 0.517495 0.726902 Ta\n0.646408 0.482505 0.726902 Ta\n0.146408 0.982505 0.773098 Ta\n0.213338 0.312143 0.986937 Ta\n0.914158 0.400444 0.970532 Ta\n0.312143 0.786662 0.013063 Ta\n0.599556 0.914158 0.029468 Ta\n0.085842 0.599556 0.970532 Ta\n0.099556 0.414158 0.470532 Ta\n0.982505 0.853592 0.226902 Ta\n0.187857 0.713338 0.486937 Ta\n0.482505 0.353592 0.273098 Ta\n0.585842 0.099556 0.529468 Ta\n0.970885 0.794818 0.720646 Si\n0.205182 0.970885 0.279354 Si\n0.794818 0.029115 0.279354 Si\n0.470885 0.294818 0.779354 Si\n0.294818 0.529115 0.220646 Si\n0.029115 0.205182 0.720646 Si\n0.705182 0.470885 0.220646 Si\n0.529115 0.705182 0.779354 Si\n",
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{
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"structure_string": "Pr28 Si22 Ni12\n1.0\n2.141217 17.189316 0.000000\n-2.141217 17.189316 0.000000\n0.000000 8.900456 19.686542\nPr Si Ni\n28 22 12\ndirect\n0.995908 0.995908 0.181121 Pr\n0.708628 0.708628 0.177105 Pr\n0.497277 0.497277 0.678819 Pr\n0.712617 0.712617 0.975759 Pr\n0.386368 0.386368 0.646934 Pr\n0.609926 0.609926 0.537691 Pr\n0.613632 0.613632 0.353066 Pr\n0.392554 0.392554 0.286324 Pr\n0.711780 0.711780 0.771804 Pr\n0.109670 0.109670 0.036864 Pr\n0.289281 0.289281 0.425918 Pr\n0.607446 0.607446 0.713676 Pr\n0.104535 0.104535 0.214212 Pr\n0.710719 0.710719 0.574082 Pr\n0.890330 0.890330 0.963136 Pr\n0.291372 0.291372 0.822895 Pr\n0.713183 0.713183 0.375512 Pr\n0.502723 0.502723 0.321181 Pr\n0.288220 0.288220 0.228196 Pr\n0.895465 0.895465 0.785788 Pr\n0.286817 0.286817 0.624488 Pr\n0.287383 0.287383 0.024241 Pr\n0.000000 0.000000 0.000000 Pr\n0.113773 0.113773 0.856210 Pr\n0.004092 0.004092 0.818879 Pr\n0.390074 0.390074 0.462309 Pr\n0.500000 0.500000 0.500000 Pr\n0.886227 0.886227 0.143790 Pr\n0.068656 0.068656 0.656164 Si\n0.931344 0.931344 0.343836 Si\n0.815728 0.815728 0.506936 Si\n0.181758 0.181758 0.693893 Si\n0.815232 0.815232 0.909051 Si\n0.184272 0.184272 0.493064 Si\n0.076140 0.076140 0.466186 Si\n0.434407 0.434407 0.843511 Si\n0.923860 0.923860 0.533814 Si\n0.191874 0.191874 0.888807 Si\n0.576388 0.576388 0.965510 Si\n0.423612 0.423612 0.034490 Si\n0.818242 0.818242 0.306107 Si\n0.808126 0.808126 0.111193 Si\n0.814225 0.814225 0.708178 Si\n0.185775 0.185775 0.291822 Si\n0.544294 0.544294 0.878789 Si\n0.044354 0.044354 0.379769 Si\n0.455706 0.455706 0.121211 Si\n0.955646 0.955646 0.620231 Si\n0.184768 0.184768 0.090949 Si\n0.565593 0.565593 0.156489 Si\n0.146504 0.146504 0.614233 Ni\n0.853496 0.853496 0.385767 Ni\n0.356427 0.356427 0.885578 Ni\n0.349183 0.349183 0.085298 Ni\n0.968914 0.968914 0.419722 Ni\n0.650817 0.650817 0.914702 Ni\n0.468706 0.468706 0.920233 Ni\n0.031086 0.031086 0.580278 Ni\n0.151550 0.151550 0.416904 Ni\n0.848450 0.848450 0.583096 Ni\n0.531294 0.531294 0.079767 Ni\n0.643573 0.643573 0.114422 Ni\n",
"nsites": 62,
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"elements": [
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],
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"volume": 1449.167920326796,
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"formula_full": "Pr28 Si22 Ni12",
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"energy": -360.76988952,
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"spacegroup": 12
},
{
"id": "mp-1095046",
"created_at": "2022-09-04T14:46:26.664322Z",
"structure_string": "La2 Ge4 Ir4\n1.0\n4.308179 0.000000 0.000000\n0.000000 4.308179 0.000000\n0.000000 0.000000 10.289238\nLa Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.255597 La\n0.500000 0.000000 0.744403 La\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.870048 Ge\n0.500000 0.000000 0.129952 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.628072 Ir\n0.500000 0.000000 0.371928 Ir\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.05236357726522782,
"volume": 190.97243775666428,
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"formula_full": "La2 Ge4 Ir4",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:37:40.754000Z",
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{
"id": "mp-542208",
"created_at": "2022-09-04T14:46:26.716269Z",
"structure_string": "Ba6 Na2 Os4 O18\n1.0\n2.991956 -5.182219 0.000000\n2.991956 5.182219 0.000000\n0.000000 0.000000 14.483519\nBa Na Os O\n6 2 4 18\ndirect\n0.666667 0.333333 0.088360 Ba\n0.333333 0.666667 0.588360 Ba\n0.333333 0.666667 0.911640 Ba\n0.666667 0.333333 0.411640 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.162284 Os\n0.666667 0.333333 0.662284 Os\n0.666667 0.333333 0.837716 Os\n0.333333 0.666667 0.337716 Os\n0.180192 0.360384 0.091146 O\n0.819808 0.180192 0.591146 O\n0.360384 0.180192 0.591146 O\n0.639616 0.819808 0.091146 O\n0.180192 0.819808 0.091146 O\n0.819808 0.639616 0.908854 O\n0.819808 0.180192 0.908854 O\n0.819808 0.639616 0.591146 O\n0.360384 0.180192 0.908854 O\n0.639616 0.819808 0.408854 O\n0.180192 0.360384 0.408854 O\n0.180192 0.819808 0.408854 O\n0.017198 0.508599 0.250000 O\n0.508599 0.017198 0.750000 O\n0.508599 0.491401 0.750000 O\n0.491401 0.508599 0.250000 O\n0.491401 0.982802 0.250000 O\n0.982802 0.491401 0.750000 O\n",
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"elements": [
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"volume": 449.1330908188607,
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"formula_full": "Ba6 Na2 Os4 O18",
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{
"id": "mp-1207779",
"created_at": "2022-09-04T14:46:26.571286Z",
"structure_string": "Y8 Ir2\n1.0\n-5.477307 -5.477307 0.000000\n-5.477307 0.000000 -5.477307\n0.000000 -5.477307 -5.477307\nY Ir\n8 2\ndirect\n0.612020 0.612020 0.612020 Y\n0.163941 0.612020 0.612020 Y\n0.612020 0.163941 0.612020 Y\n0.586059 0.137980 0.137980 Y\n0.137980 0.137980 0.137980 Y\n0.612020 0.612020 0.163941 Y\n0.137980 0.586059 0.137980 Y\n0.137980 0.137980 0.586059 Y\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "La1 Mg2 W3 S8\n1.0\n6.593456 0.047781 4.031568\n2.243180 6.199791 4.031053\n0.287169 0.202417 7.564034\nLa Mg W S\n1 2 3 8\ndirect\n0.499988 0.500004 0.499974 La\n0.875369 0.875364 0.867794 Mg\n0.124657 0.124645 0.132269 Mg\n0.500297 0.500255 0.999447 W\n0.999731 0.499998 0.500291 W\n0.500000 0.999771 0.500245 W\n0.743196 0.743216 0.734540 S\n0.235840 0.235845 0.725474 S\n0.241811 0.730868 0.235533 S\n0.730879 0.241814 0.235518 S\n0.758178 0.268983 0.764422 S\n0.269008 0.758184 0.764440 S\n0.256933 0.256935 0.265443 S\n0.764117 0.764113 0.274610 S\n",
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{
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{
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{
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{
"id": "mp-27787",
"created_at": "2022-09-04T14:46:26.779269Z",
"structure_string": "Nb2 P2 Cl20\n1.0\n7.347821 0.000000 0.000000\n-2.128229 7.290841 0.000000\n-0.285097 -0.363645 14.168871\nNb P Cl\n2 2 20\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.380553 0.591828 0.760715 P\n0.619447 0.408172 0.239285 P\n0.293864 0.078895 0.920991 Cl\n0.706136 0.921105 0.079009 Cl\n0.111602 0.268880 0.099414 Cl\n0.888398 0.731120 0.900586 Cl\n0.126761 0.827216 0.109151 Cl\n0.873239 0.172784 0.890849 Cl\n0.225140 0.290248 0.477405 Cl\n0.774860 0.709752 0.522595 Cl\n0.230033 0.846219 0.455432 Cl\n0.769967 0.153781 0.544568 Cl\n0.102023 0.007657 0.660627 Cl\n0.897977 0.992343 0.339373 Cl\n0.658384 0.411588 0.103411 Cl\n0.341616 0.588412 0.896589 Cl\n0.864760 0.476479 0.306342 Cl\n0.135240 0.523521 0.693658 Cl\n0.473207 0.164121 0.276021 Cl\n0.526793 0.835879 0.723979 Cl\n0.480577 0.584750 0.273775 Cl\n0.519423 0.415250 0.726225 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"P",
"Cl"
],
"chemical_system": "Cl-Nb-P",
"density": 2.0931870036423748,
"density_atomic": 0.03161839351798656,
"volume": 759.0518470316106,
"volume_molar": 19.04632111234311,
"formula_full": "Nb2 P2 Cl20",
"formula_reduced": "NbPCl10",
"formula_anonymous": "ABC10",
"energy": -102.93322530999998,
"energy_per_atom": -4.288884387916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.65322531,
"band_gap": 2.2683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.973000Z",
"spacegroup": 2
},
{
"id": "mp-1221198",
"created_at": "2022-09-04T14:46:26.903006Z",
"structure_string": "Na4 Ag1 Cl5\n1.0\n-2.010587 2.833915 10.022855\n2.010587 -2.833915 10.022855\n2.010587 2.833915 -10.022855\nNa Ag Cl\n4 1 5\ndirect\n0.599741 0.599741 0.000000 Na\n0.200070 0.200070 0.000000 Na\n0.799930 0.799930 0.000000 Na\n0.400259 0.400259 0.000000 Na\n0.000000 0.000000 0.000000 Ag\n0.299978 0.799978 0.500000 Cl\n0.899354 0.399354 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.100646 0.600646 0.500000 Cl\n0.700022 0.200022 0.500000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Na",
"density": 2.7411677055329635,
"density_atomic": 0.04377628176653771,
"volume": 228.434202185804,
"volume_molar": 13.756629199612112,
"formula_full": "Na4 Ag1 Cl5",
"formula_reduced": "Na4AgCl5",
"formula_anonymous": "AB4C5",
"energy": -35.70840252,
"energy_per_atom": -3.570840252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.63840252,
"band_gap": 2.7265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.490000Z",
"spacegroup": 71
},
{
"id": "mp-1226622",
"created_at": "2022-09-04T14:46:26.519223Z",
"structure_string": "Ce2 Ga2 Ag2\n1.0\n2.337249 5.259917 0.000000\n-2.337249 5.259917 0.000000\n0.000000 4.883091 5.455472\nCe Ga Ag\n2 2 2\ndirect\n0.531948 0.531948 0.709477 Ce\n0.468052 0.468052 0.290523 Ce\n0.841250 0.841250 0.111634 Ga\n0.158750 0.158750 0.888366 Ga\n0.172302 0.172302 0.276117 Ag\n0.827698 0.827698 0.723883 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ce-Ga",
"density": 7.866108810409565,
"density_atomic": 0.044730633589165965,
"volume": 134.13626230085944,
"volume_molar": 13.463124209934286,
"formula_full": "Ce2 Ga2 Ag2",
"formula_reduced": "CeGaAg",
"formula_anonymous": "ABC",
"energy": -25.87620792,
"energy_per_atom": -4.3127013199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.87620792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3314632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.056000Z",
"spacegroup": 12
}
]
}