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{
"id": "mp-562102",
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"structure_string": "K4 S4 O14\n1.0\n3.729489 6.339853 0.000000\n-3.729489 6.339853 0.000000\n0.000000 0.269655 7.417870\nK S O\n4 4 14\ndirect\n0.509214 0.198619 0.850946 K\n0.198619 0.509214 0.350946 K\n0.801381 0.490786 0.649054 K\n0.490786 0.801381 0.149054 K\n0.713247 0.084219 0.356292 S\n0.915781 0.286753 0.143708 S\n0.286753 0.915781 0.643708 S\n0.084219 0.713247 0.856292 S\n0.132845 0.198090 0.088127 O\n0.801910 0.867155 0.411873 O\n0.449229 0.849736 0.778703 O\n0.150264 0.550771 0.721297 O\n0.867155 0.801910 0.911873 O\n0.231848 0.653632 0.002955 O\n0.081764 0.918236 0.750000 O\n0.346368 0.768152 0.497045 O\n0.768152 0.346368 0.997045 O\n0.849736 0.449229 0.278703 O\n0.550771 0.150264 0.221297 O\n0.918236 0.081764 0.250000 O\n0.653632 0.231848 0.502955 O\n0.198090 0.132845 0.588127 O\n",
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{
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"structure_string": "Dy3 Ga8 Ir3\n1.0\n-2.102116 4.944319 6.159752\n2.102116 -4.944319 6.159752\n2.102116 4.944319 -6.159752\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Dy\n0.168068 0.168068 0.000000 Dy\n0.831932 0.831932 0.000000 Dy\n0.089305 0.374703 0.714602 Ga\n0.910695 0.625297 0.285398 Ga\n0.660102 0.374703 0.285398 Ga\n0.339898 0.625297 0.714602 Ga\n0.796439 0.167950 0.628489 Ga\n0.203561 0.832050 0.371511 Ga\n0.539461 0.167950 0.371511 Ga\n0.460539 0.832050 0.628489 Ga\n0.000000 0.500000 0.500000 Ir\n0.781208 0.000000 0.781208 Ir\n0.218792 0.000000 0.218792 Ir\n",
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"elements": [
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"formula_full": "Dy3 Ga8 Ir3",
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"spacegroup": 71
},
{
"id": "mp-1101912",
"created_at": "2022-09-04T14:48:21.349123Z",
"structure_string": "Ba4 Si4 Pt4\n1.0\n6.716685 0.000000 0.000000\n0.000000 6.716685 0.000000\n0.000000 0.000000 6.716685\nBa Si Pt\n4 4 4\ndirect\n0.881907 0.881907 0.881907 Ba\n0.618093 0.118093 0.381907 Ba\n0.118093 0.381907 0.618093 Ba\n0.381907 0.618093 0.118093 Ba\n0.594802 0.594802 0.594802 Si\n0.905198 0.405198 0.094802 Si\n0.405198 0.094802 0.905198 Si\n0.094802 0.905198 0.405198 Si\n0.156056 0.156056 0.156056 Pt\n0.343944 0.843944 0.656056 Pt\n0.843944 0.656056 0.343944 Pt\n0.656056 0.343944 0.843944 Pt\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ba-Pt-Si",
"density": 7.902148700368788,
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"volume": 303.01556921834674,
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"formula_full": "Ba4 Si4 Pt4",
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"spacegroup": 198
},
{
"id": "mp-2909",
"created_at": "2022-09-04T14:48:16.866039Z",
"structure_string": "Ho3 Al3 Ni3\n1.0\n3.454604 -5.983549 0.000000\n3.454604 5.983549 0.000000\n0.000000 0.000000 3.901236\nHo Al Ni\n3 3 3\ndirect\n0.000000 0.583173 0.500000 Ho\n0.583173 0.000000 0.500000 Ho\n0.416827 0.416827 0.500000 Ho\n0.235456 0.000000 0.000000 Al\n0.764544 0.764544 0.000000 Al\n0.000000 0.235456 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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"formula_full": "Ho3 Al3 Ni3",
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},
{
"id": "mp-1191015",
"created_at": "2022-09-04T14:48:21.361691Z",
"structure_string": "Li8 Nd8 Sn8\n1.0\n4.776692 -8.273473 0.000000\n4.776692 8.273473 0.000000\n0.000000 0.000000 7.680409\nLi Nd Sn\n8 8 8\ndirect\n0.166539 0.333078 0.288334 Li\n0.166539 0.833461 0.288334 Li\n0.666922 0.833461 0.288334 Li\n0.833461 0.666922 0.788334 Li\n0.833461 0.166539 0.788334 Li\n0.333078 0.166539 0.788334 Li\n0.333333 0.666667 0.660832 Li\n0.666667 0.333333 0.160832 Li\n0.512987 0.025975 0.495554 Nd\n0.512987 0.487013 0.495554 Nd\n0.974025 0.487013 0.495554 Nd\n0.487013 0.974025 0.995554 Nd\n0.487013 0.512987 0.995554 Nd\n0.025975 0.512987 0.995554 Nd\n0.000000 0.000000 0.502906 Nd\n0.000000 0.000000 0.002906 Nd\n0.167309 0.334619 0.728693 Sn\n0.167309 0.832691 0.728693 Sn\n0.665381 0.832691 0.728693 Sn\n0.832691 0.665381 0.228693 Sn\n0.832691 0.167309 0.228693 Sn\n0.334619 0.167309 0.228693 Sn\n0.333333 0.666667 0.269506 Sn\n0.666667 0.333333 0.769506 Sn\n",
"nsites": 24,
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"elements": [
"Li",
"Nd",
"Sn"
],
"chemical_system": "Li-Nd-Sn",
"density": 5.906106429099824,
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"volume": 607.0569512174279,
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"formula_full": "Li8 Nd8 Sn8",
"formula_reduced": "LiNdSn",
"formula_anonymous": "ABC",
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"spacegroup": 186
},
{
"id": "mp-1104235",
"created_at": "2022-09-04T14:48:16.921597Z",
"structure_string": "Hg1 H4 C2 N4 Cl2\n1.0\n4.138454 0.000000 0.000000\n0.574030 6.891192 0.000000\n0.519565 1.124004 7.067973\nHg H C N Cl\n1 4 2 4 2\ndirect\n0.034917 0.038232 0.969164 Hg\n0.837547 0.596705 0.189294 H\n0.979316 0.392938 0.351345 H\n0.246371 0.665985 0.673045 H\n0.196566 0.432728 0.614888 H\n0.043583 0.987100 0.469152 C\n0.035282 0.662844 0.421936 C\n0.983006 0.857574 0.366018 N\n0.086987 0.119875 0.548061 N\n0.950530 0.541118 0.308966 N\n0.166725 0.581854 0.584129 N\n0.619312 0.282261 0.017986 Cl\n0.453370 0.788448 0.931278 Cl\n",
"nsites": 13,
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"elements": [
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"C",
"N",
"Cl"
],
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"density": 2.929234391038322,
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"volume": 201.57068158499382,
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"formula_full": "Hg1 H4 C2 N4 Cl2",
"formula_reduced": "HgH4C2(N2Cl)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -74.8853206,
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"updated_at": "2021-11-28T01:40:08.329000Z",
"spacegroup": 1
},
{
"id": "mp-651707",
"created_at": "2022-09-04T14:48:17.031130Z",
"structure_string": "Si28 O56\n1.0\n2.542504 12.656856 0.000000\n-2.542504 12.656856 0.000000\n0.000000 7.580891 23.502589\nSi O\n28 56\ndirect\n0.796960 0.628168 0.619053 Si\n0.703639 0.563590 0.052363 Si\n0.903832 0.974224 0.086662 Si\n0.096168 0.025776 0.913338 Si\n0.628168 0.796960 0.119053 Si\n0.637567 0.793292 0.427961 Si\n0.793292 0.637567 0.927961 Si\n0.436410 0.296361 0.447637 Si\n0.269624 0.301169 0.254913 Si\n0.409110 0.339007 0.638317 Si\n0.698831 0.730376 0.245087 Si\n0.296361 0.436410 0.947637 Si\n0.371832 0.203040 0.880947 Si\n0.025776 0.096168 0.413338 Si\n0.206708 0.362433 0.072039 Si\n0.974224 0.903832 0.586662 Si\n0.203040 0.371832 0.380947 Si\n0.301169 0.269624 0.754913 Si\n0.660993 0.590890 0.861683 Si\n0.001787 0.132620 0.541264 Si\n0.998213 0.867380 0.458736 Si\n0.563590 0.703639 0.552363 Si\n0.362433 0.206708 0.572039 Si\n0.132620 0.001787 0.041264 Si\n0.867380 0.998213 0.958736 Si\n0.730376 0.698831 0.745087 Si\n0.339007 0.409110 0.138317 Si\n0.590890 0.660993 0.361683 Si\n0.070835 0.729286 0.131923 O\n0.031959 0.961661 0.420548 O\n0.082747 0.063520 0.973842 O\n0.929165 0.270714 0.868077 O\n0.742680 0.405078 0.389022 O\n0.111538 0.364791 0.909682 O\n0.281850 0.546092 0.451736 O\n0.394729 0.201732 0.812736 O\n0.626861 0.682588 0.794624 O\n0.888462 0.635209 0.090318 O\n0.405078 0.742680 0.889022 O\n0.917253 0.936480 0.026158 O\n0.371489 0.253273 0.504087 O\n0.363435 0.101646 0.091974 O\n0.671512 0.668284 0.396880 O\n0.594922 0.257320 0.110978 O\n0.658788 0.650774 0.607344 O\n0.628511 0.746727 0.495913 O\n0.961661 0.031959 0.920548 O\n0.063520 0.082747 0.473842 O\n0.636565 0.898354 0.908026 O\n0.968041 0.038339 0.579452 O\n0.757963 0.027742 0.438517 O\n0.650774 0.658788 0.107344 O\n0.668284 0.671512 0.896880 O\n0.635209 0.888462 0.590318 O\n0.242037 0.972258 0.561483 O\n0.798268 0.605271 0.687264 O\n0.349226 0.341212 0.892656 O\n0.038339 0.968041 0.079452 O\n0.746727 0.628511 0.995913 O\n0.729286 0.070835 0.631923 O\n0.972258 0.242037 0.061483 O\n0.027742 0.757963 0.938517 O\n0.989344 0.511569 0.764439 O\n0.453908 0.718150 0.048264 O\n0.605271 0.798268 0.187264 O\n0.898354 0.636565 0.408026 O\n0.546092 0.281850 0.951736 O\n0.257320 0.594922 0.610978 O\n0.101646 0.363435 0.591974 O\n0.682588 0.626861 0.294624 O\n0.331716 0.328488 0.103120 O\n0.364791 0.111538 0.409682 O\n0.201732 0.394729 0.312736 O\n0.488431 0.010656 0.735561 O\n0.317412 0.373139 0.705376 O\n0.936480 0.917253 0.526158 O\n0.328488 0.331716 0.603120 O\n0.718150 0.453908 0.548264 O\n0.373139 0.317412 0.205376 O\n0.341212 0.349226 0.392656 O\n0.270714 0.929165 0.368077 O\n0.511569 0.989344 0.264439 O\n0.253273 0.371489 0.004087 O\n0.010656 0.488431 0.235561 O\n",
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"volume": 1512.6316579430124,
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"formula_full": "Si28 O56",
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{
"id": "mp-626256",
"created_at": "2022-09-04T14:48:17.053905Z",
"structure_string": "H12 N4 O16\n1.0\n5.623489 0.000000 0.000000\n0.000000 6.584574 0.000000\n0.000000 0.000000 8.933166\nH N O\n12 4 16\ndirect\n0.092924 0.854272 0.340595 H\n0.592924 0.145728 0.659405 H\n0.592924 0.645728 0.840595 H\n0.092924 0.354272 0.159405 H\n0.808521 0.891756 0.277107 H\n0.039564 0.869980 0.155366 H\n0.539564 0.130020 0.844634 H\n0.308521 0.108244 0.722893 H\n0.308521 0.608244 0.777107 H\n0.539564 0.630020 0.655366 H\n0.808521 0.391756 0.222893 H\n0.039564 0.369980 0.344634 H\n0.476114 0.782412 0.418410 N\n0.976114 0.217588 0.581590 N\n0.976114 0.717588 0.918410 N\n0.476114 0.282412 0.081590 N\n0.636553 0.711978 0.503425 O\n0.136553 0.288022 0.496575 O\n0.136553 0.788022 0.003425 O\n0.636553 0.211978 0.996575 O\n0.259426 0.767682 0.456374 O\n0.759426 0.232318 0.543626 O\n0.759426 0.732318 0.956374 O\n0.259426 0.267682 0.043626 O\n0.532749 0.867454 0.295997 O\n0.032749 0.132546 0.704003 O\n0.032749 0.632546 0.795997 O\n0.532749 0.367454 0.204003 O\n0.985878 0.921360 0.259208 O\n0.485878 0.078640 0.740792 O\n0.485878 0.578640 0.759208 O\n0.985878 0.421360 0.240792 O\n",
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{
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"structure_string": "Tb3 P4 Pd7\n1.0\n2.010880 7.714627 0.000000\n-2.010880 7.714627 0.000000\n0.000000 5.481721 7.666233\nTb P Pd\n3 4 7\ndirect\n0.680602 0.680602 0.322333 Tb\n0.319398 0.319398 0.677667 Tb\n0.000000 0.000000 0.000000 Tb\n0.340586 0.340586 0.254182 P\n0.659414 0.659414 0.745818 P\n0.894034 0.894034 0.819960 P\n0.105966 0.105966 0.180040 P\n0.305280 0.305280 0.029546 Pd\n0.694720 0.694720 0.970454 Pd\n0.509795 0.509795 0.716791 Pd\n0.832371 0.832371 0.420696 Pd\n0.490205 0.490205 0.283209 Pd\n0.167629 0.167629 0.579304 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
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"structure_string": "Cs18 Al2 O8\n1.0\n-7.609766 7.609766 6.335785\n7.609766 -7.609766 6.335785\n7.609766 7.609766 -6.335785\nCs Al O\n18 2 8\ndirect\n0.583201 0.083201 0.666402 Cs\n0.416799 0.916799 0.333598 Cs\n0.083201 0.416799 0.500000 Cs\n0.916799 0.583201 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 Cs\n0.518939 0.250000 0.268939 Cs\n0.981061 0.250000 0.731061 Cs\n0.250000 0.981061 0.731061 Cs\n0.250000 0.518939 0.268939 Cs\n0.481061 0.750000 0.731061 Cs\n0.018939 0.750000 0.268939 Cs\n0.750000 0.018939 0.268939 Cs\n0.750000 0.481061 0.731061 Cs\n0.167458 0.667458 0.834915 Cs\n0.832542 0.332542 0.165085 Cs\n0.667458 0.832542 0.500000 Cs\n0.332542 0.167458 0.500000 Cs\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.233524 0.733524 0.636832 O\n0.096691 0.596691 0.363168 O\n0.403309 0.766476 0.500000 O\n0.266476 0.903309 0.500000 O\n0.766476 0.266476 0.363168 O\n0.903309 0.403309 0.636832 O\n0.733524 0.096691 0.500000 O\n0.596691 0.233524 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Cs-O",
"density": 2.9127141990999124,
"density_atomic": 0.019078973454717815,
"volume": 1467.5842002954414,
"volume_molar": 31.564280826182788,
"formula_full": "Cs18 Al2 O8",
"formula_reduced": "Cs9AlO4",
"formula_anonymous": "AB4C9",
"energy": -101.3574578,
"energy_per_atom": -3.6199092071428574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -95.8614578,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:50.613000Z",
"spacegroup": 140
},
{
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"created_at": "2022-09-04T14:48:21.820260Z",
"structure_string": "Ce1 Pb3\n1.0\n4.889659 0.000000 0.000000\n0.000000 4.889659 0.000000\n0.000000 0.000000 4.889659\nCe Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
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"elements": [
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],
"chemical_system": "Ce-Pb",
"density": 10.81948170456341,
"density_atomic": 0.03421560886085747,
"volume": 116.90570862750262,
"volume_molar": 17.600565825059178,
"formula_full": "Ce1 Pb3",
"formula_reduced": "CePb3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:39:00.243000Z",
"spacegroup": 221
},
{
"id": "mp-1192842",
"created_at": "2022-09-04T14:48:17.876824Z",
"structure_string": "Lu5 Mg24\n1.0\n-5.590535 5.590535 5.590535\n5.590535 -5.590535 5.590535\n5.590535 5.590535 -5.590535\nLu Mg\n5 24\ndirect\n0.000000 0.000000 0.000000 Lu\n0.634024 0.000000 0.000000 Lu\n0.000000 0.634024 0.000000 Lu\n0.000000 0.000000 0.634024 Lu\n0.365976 0.365976 0.365976 Lu\n0.394592 0.680560 0.000000 Mg\n0.714032 0.319440 0.319440 Mg\n0.394592 0.000000 0.680560 Mg\n0.680560 0.394592 0.000000 Mg\n0.000000 0.394592 0.680560 Mg\n0.319440 0.714032 0.319440 Mg\n0.319440 0.319440 0.714032 Mg\n0.000000 0.680560 0.394592 Mg\n0.680560 0.000000 0.394592 Mg\n0.605408 0.605408 0.285968 Mg\n0.285968 0.605408 0.605408 Mg\n0.605408 0.285968 0.605408 Mg\n0.369914 0.190674 0.000000 Mg\n0.179240 0.809326 0.809326 Mg\n0.369914 0.000000 0.190674 Mg\n0.190674 0.369914 0.000000 Mg\n0.000000 0.369914 0.190674 Mg\n0.809326 0.179240 0.809326 Mg\n0.809326 0.809326 0.179240 Mg\n0.000000 0.190674 0.369914 Mg\n0.190674 0.000000 0.369914 Mg\n0.630086 0.630086 0.820760 Mg\n0.820760 0.630086 0.630086 Mg\n0.630086 0.820760 0.630086 Mg\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Lu-Mg",
"density": 3.4644371360929753,
"density_atomic": 0.04149329219136921,
"volume": 698.9081480025856,
"volume_molar": 14.513528433043046,
"formula_full": "Lu5 Mg24",
"formula_reduced": "Lu5Mg24",
"formula_anonymous": "A5B24",
"energy": -61.61454374,
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"updated_at": "2021-11-28T01:39:00.039000Z",
"spacegroup": 217
}
]
}