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{
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"results": [
{
"id": "mp-1188952",
"created_at": "2022-09-04T14:41:24.032554Z",
"structure_string": "Sm4 Ge10 Pt6\n1.0\n-3.160928 5.135766 5.942595\n3.160928 -5.135766 5.942595\n3.160928 5.135766 -5.942595\nSm Ge Pt\n4 10 6\ndirect\n0.598687 0.369182 0.229505 Sm\n0.401313 0.630818 0.770495 Sm\n0.139677 0.869182 0.270495 Sm\n0.860323 0.130818 0.729505 Sm\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.227943 0.477943 0.250000 Ge\n0.772057 0.022057 0.250000 Ge\n0.772057 0.522057 0.750000 Ge\n0.227943 0.977943 0.750000 Ge\n0.950006 0.604893 0.345113 Ge\n0.049994 0.395107 0.654887 Ge\n0.259779 0.104893 0.154887 Ge\n0.740221 0.895107 0.845113 Ge\n0.000000 0.750000 0.750000 Pt\n0.000000 0.250000 0.250000 Pt\n0.527487 0.138694 0.388792 Pt\n0.472513 0.861306 0.611208 Pt\n0.749902 0.638694 0.111208 Pt\n0.250098 0.361306 0.888792 Pt\n",
"nsites": 20,
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"volume": 385.8832751525463,
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"formula_full": "Sm4 Ge10 Pt6",
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"spacegroup": 72
},
{
"id": "mp-1073809",
"created_at": "2022-09-04T14:42:09.017691Z",
"structure_string": "Mg6 Si6\n1.0\n4.624575 0.000000 0.000000\n0.372982 5.072925 0.000000\n1.796617 0.450752 10.242318\nMg Si\n6 6\ndirect\n0.905319 0.690327 0.895147 Mg\n0.487199 0.891093 0.244225 Mg\n0.819548 0.581030 0.472534 Mg\n0.364443 0.082722 0.530691 Mg\n0.252680 0.462802 0.106629 Mg\n0.704861 0.292948 0.745879 Mg\n0.462835 0.828518 0.768527 Si\n0.717447 0.375947 0.224249 Si\n0.812526 0.191215 0.006590 Si\n0.303776 0.962664 0.990259 Si\n0.240932 0.562548 0.637925 Si\n0.928545 0.078343 0.377204 Si\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.172322832166201,
"density_atomic": 0.04994048110244259,
"volume": 240.28603119350166,
"volume_molar": 12.058635854241814,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.78524309,
"energy_per_atom": -3.3987702575000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.952000Z",
"spacegroup": 1
},
{
"id": "mp-1102705",
"created_at": "2022-09-04T14:41:50.342032Z",
"structure_string": "Sr4 Ga4 Ge4\n1.0\n2.162079 -3.744831 0.000000\n2.162079 3.744831 0.000000\n0.000000 0.000000 19.134541\nSr Ga Ge\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.354242 Ga\n0.666667 0.333333 0.645758 Ga\n0.666667 0.333333 0.854242 Ga\n0.333333 0.666667 0.145758 Ga\n0.333333 0.666667 0.887520 Ge\n0.666667 0.333333 0.112480 Ge\n0.666667 0.333333 0.387520 Ge\n0.333333 0.666667 0.612480 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Sr",
"density": 4.930068996738305,
"density_atomic": 0.038728387922320515,
"volume": 309.85023244626154,
"volume_molar": 15.549680952584218,
"formula_full": "Sr4 Ga4 Ge4",
"formula_reduced": "SrGaGe",
"formula_anonymous": "ABC",
"energy": -43.84297265,
"energy_per_atom": -3.6535810541666667,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0001609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.318000Z",
"spacegroup": 194
},
{
"id": "mp-4784",
"created_at": "2022-09-04T14:48:10.368314Z",
"structure_string": "Ca2 Pt2 O6\n1.0\n1.595051 -5.001285 0.000000\n1.595051 5.001285 0.000000\n0.000000 0.000000 7.443936\nCa Pt O\n2 2 6\ndirect\n0.749033 0.250967 0.750000 Ca\n0.250967 0.749033 0.250000 Ca\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.371775 0.628225 0.546334 O\n0.628225 0.371775 0.453666 O\n0.628225 0.371775 0.046334 O\n0.371775 0.628225 0.953666 O\n0.084124 0.915876 0.750000 O\n0.915876 0.084124 0.250000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Pt",
"O"
],
"chemical_system": "Ca-O-Pt",
"density": 7.9181276694894915,
"density_atomic": 0.08419982645476848,
"volume": 118.76509039329109,
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"formula_full": "Ca2 Pt2 O6",
"formula_reduced": "CaPtO3",
"formula_anonymous": "ABC3",
"energy": -65.75624937,
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"band_gap": 1.2953,
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"updated_at": "2021-11-28T01:38:31.703000Z",
"spacegroup": 63
},
{
"id": "mp-571371",
"created_at": "2022-09-04T14:43:16.569235Z",
"structure_string": "Cs4 K8 Bi4 Cl24\n1.0\n3.953353 13.033290 0.000000\n-3.953353 13.033290 0.000000\n0.000000 2.081391 13.094150\nCs K Bi Cl\n4 8 4 24\ndirect\n0.788242 0.314613 0.569742 Cs\n0.211758 0.685387 0.430258 Cs\n0.314613 0.788242 0.069742 Cs\n0.685387 0.211758 0.930258 Cs\n0.469851 0.843454 0.368811 K\n0.976692 0.347214 0.200543 K\n0.652786 0.023308 0.299457 K\n0.530149 0.156546 0.631189 K\n0.156546 0.530149 0.131189 K\n0.023308 0.652786 0.799457 K\n0.843454 0.469851 0.868811 K\n0.347214 0.976692 0.700543 K\n0.000000 0.500000 0.500000 Bi\n0.221885 0.778115 0.750000 Bi\n0.778115 0.221885 0.250000 Bi\n0.500000 0.000000 0.000000 Bi\n0.138738 0.360854 0.692094 Cl\n0.391958 0.477588 0.684946 Cl\n0.140618 0.204535 0.473470 Cl\n0.697813 0.650620 0.574000 Cl\n0.650620 0.697813 0.074000 Cl\n0.477588 0.391958 0.184946 Cl\n0.795465 0.859382 0.026530 Cl\n0.907066 0.964255 0.700510 Cl\n0.861262 0.639146 0.307906 Cl\n0.707791 0.176051 0.438255 Cl\n0.204535 0.140618 0.973470 Cl\n0.360854 0.138738 0.192094 Cl\n0.292209 0.823949 0.561745 Cl\n0.859382 0.795465 0.526530 Cl\n0.092934 0.035745 0.299490 Cl\n0.302187 0.349380 0.426000 Cl\n0.639146 0.861262 0.807906 Cl\n0.522412 0.608042 0.815054 Cl\n0.035745 0.092934 0.799490 Cl\n0.964255 0.907066 0.200510 Cl\n0.608042 0.522412 0.315054 Cl\n0.349380 0.302187 0.926000 Cl\n0.823949 0.292209 0.061745 Cl\n0.176051 0.707791 0.938255 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cs",
"K",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Cs-K",
"density": 3.114934426152204,
"density_atomic": 0.0296437423876956,
"volume": 1349.357293585274,
"volume_molar": 20.315048893757915,
"formula_full": "Cs4 K8 Bi4 Cl24",
"formula_reduced": "CsK2BiCl6",
"formula_anonymous": "ABC2D6",
"energy": -152.12770203,
"energy_per_atom": -3.80319255075,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:12.987000Z",
"spacegroup": 15
},
{
"id": "mp-560223",
"created_at": "2022-09-04T14:40:59.102500Z",
"structure_string": "K8 Se4 S8 O24\n1.0\n6.049702 0.000000 0.000000\n0.000000 9.736911 0.000000\n0.000000 5.655094 14.706458\nK Se S O\n8 4 8 24\ndirect\n0.721105 0.446277 0.679843 K\n0.221105 0.553723 0.820157 K\n0.735064 0.223785 0.468103 K\n0.264936 0.776215 0.531897 K\n0.278895 0.553723 0.320157 K\n0.235064 0.776215 0.031897 K\n0.778895 0.446277 0.179843 K\n0.764936 0.223785 0.968103 K\n0.668905 0.873211 0.297035 Se\n0.331095 0.126789 0.702965 Se\n0.168905 0.126789 0.202965 Se\n0.831095 0.873211 0.797035 Se\n0.289631 0.339369 0.090340 S\n0.739782 0.807889 0.172662 S\n0.789630 0.660631 0.409660 S\n0.260218 0.192111 0.827338 S\n0.210369 0.339369 0.590340 S\n0.760218 0.807889 0.672662 S\n0.710369 0.660631 0.909660 S\n0.239782 0.192111 0.327338 S\n0.765186 0.949575 0.597237 O\n0.956009 0.733114 0.186556 O\n0.442860 0.291476 0.829916 O\n0.271935 0.460817 0.620515 O\n0.334668 0.333948 0.511570 O\n0.543991 0.733114 0.686556 O\n0.228065 0.460817 0.120515 O\n0.265186 0.050425 0.902763 O\n0.728065 0.539183 0.379485 O\n0.529859 0.325877 0.081788 O\n0.456009 0.266886 0.313444 O\n0.942860 0.708524 0.670084 O\n0.834668 0.666052 0.988430 O\n0.043991 0.266886 0.813444 O\n0.734814 0.949575 0.097237 O\n0.029859 0.674123 0.418212 O\n0.970141 0.325877 0.581788 O\n0.234814 0.050425 0.402763 O\n0.470141 0.674123 0.918212 O\n0.057140 0.291476 0.329916 O\n0.771935 0.539183 0.879485 O\n0.165332 0.333948 0.011570 O\n0.665332 0.666052 0.488430 O\n0.557140 0.708524 0.170084 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Se",
"S",
"O"
],
"chemical_system": "K-O-S-Se",
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"density_atomic": 0.05079130912168125,
"volume": 866.2899374101337,
"volume_molar": 11.856636231944126,
"formula_full": "K8 Se4 S8 O24",
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"energy": -256.29711356,
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"updated_at": "2021-11-28T01:35:11.365000Z",
"spacegroup": 14
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{
"id": "mp-971950",
"created_at": "2022-09-04T14:41:34.694269Z",
"structure_string": "Zn3 Sn1\n1.0\n-2.072373 2.072373 4.365311\n2.072373 -2.072373 4.365311\n2.072373 2.072373 -4.365311\nZn Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Sn\n",
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],
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"density": 6.973675770197538,
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"volume": 74.99132584464714,
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"formula_full": "Zn3 Sn1",
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"updated_at": "2021-11-28T01:35:29.016000Z",
"spacegroup": 139
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{
"id": "mp-551203",
"created_at": "2022-09-04T14:46:09.962429Z",
"structure_string": "Sr4 I4 O2\n1.0\n-3.275363 3.838097 6.556513\n3.275363 -3.838097 6.556513\n3.275363 3.838097 -6.556513\nSr I O\n4 4 2\ndirect\n0.741048 0.411563 0.329485 Sr\n0.258952 0.588437 0.670515 Sr\n0.917921 0.088437 0.829485 Sr\n0.082079 0.911563 0.170515 Sr\n0.497188 0.849408 0.647779 I\n0.201629 0.349408 0.852221 I\n0.502812 0.150592 0.352221 I\n0.798371 0.650592 0.147779 I\n0.000000 0.250000 0.250000 O\n0.000000 0.750000 0.750000 O\n",
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"elements": [
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],
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"formula_full": "Sr4 I4 O2",
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"formula_anonymous": "AB2C2",
"energy": -47.2037155,
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{
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