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{
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{
"id": "mp-1097482",
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"structure_string": "Sr1 La1 Cd2\n1.0\n-6.168746 6.727136 8.667369\n6.168746 -6.727136 8.667369\n6.168746 6.727136 -8.667369\nSr La Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.261958 0.000000 0.261958 Cd\n0.738042 0.000000 0.738042 Cd\n",
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{
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{
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},
{
"id": "mp-1195096",
"created_at": "2022-09-04T14:45:15.892988Z",
"structure_string": "Mg4 Sb12 Xe4 F92\n1.0\n10.824926 0.000000 0.000000\n0.000000 11.045873 0.000000\n0.000000 10.987756 15.653379\nMg Sb Xe F\n4 12 4 92\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.708644 0.215127 0.493356 Sb\n0.791356 0.215127 0.993356 Sb\n0.291356 0.784873 0.506644 Sb\n0.208644 0.784873 0.006644 Sb\n0.794136 0.693243 0.512598 Sb\n0.705864 0.693243 0.012598 Sb\n0.205864 0.306757 0.487402 Sb\n0.294136 0.306757 0.987402 Sb\n0.994044 0.227250 0.247105 Sb\n0.505956 0.227250 0.747105 Sb\n0.005956 0.772750 0.752895 Sb\n0.494044 0.772750 0.252895 Sb\n0.947189 0.798048 0.246429 Xe\n0.552811 0.798048 0.746429 Xe\n0.052811 0.201952 0.753571 Xe\n0.447189 0.201952 0.253571 Xe\n0.063062 0.665343 0.243409 F\n0.436938 0.665343 0.743409 F\n0.936938 0.334657 0.756591 F\n0.563062 0.334657 0.256591 F\n0.053928 0.754759 0.340745 F\n0.446072 0.754759 0.840745 F\n0.946072 0.245241 0.659255 F\n0.553928 0.245241 0.159255 F\n0.874384 0.803068 0.151027 F\n0.625616 0.803068 0.651027 F\n0.125616 0.196932 0.848973 F\n0.374384 0.196932 0.348973 F\n0.069190 0.945753 0.167838 F\n0.430810 0.945753 0.667838 F\n0.930810 0.054247 0.832162 F\n0.569190 0.054247 0.332162 F\n0.860469 0.610737 0.324320 F\n0.639531 0.610737 0.824320 F\n0.139531 0.389263 0.675680 F\n0.360469 0.389263 0.175680 F\n0.588271 0.365630 0.474941 F\n0.911729 0.365630 0.974941 F\n0.411729 0.634370 0.525059 F\n0.088271 0.634370 0.025059 F\n0.661175 0.090034 0.611884 F\n0.838825 0.090034 0.111884 F\n0.338825 0.909966 0.388116 F\n0.161175 0.909966 0.888116 F\n0.587496 0.123787 0.467785 F\n0.912504 0.123787 0.967785 F\n0.412504 0.876213 0.532215 F\n0.087496 0.876213 0.032215 F\n0.832873 0.065173 0.515375 F\n0.667127 0.065173 0.015375 F\n0.167127 0.934827 0.484625 F\n0.332873 0.934827 0.984625 F\n0.758763 0.334680 0.377230 F\n0.741237 0.334680 0.877230 F\n0.241237 0.665320 0.622770 F\n0.258763 0.665320 0.122770 F\n0.828006 0.304858 0.522084 F\n0.671994 0.304858 0.022084 F\n0.171994 0.695142 0.477916 F\n0.328006 0.695142 0.977916 F\n0.665116 0.556646 0.523143 F\n0.834884 0.556646 0.023143 F\n0.334884 0.443354 0.476857 F\n0.165116 0.443354 0.976857 F\n0.919044 0.554995 0.538196 F\n0.580956 0.554995 0.038196 F\n0.080956 0.445005 0.461804 F\n0.419044 0.445005 0.961804 F\n0.810539 0.773024 0.393389 F\n0.689461 0.773024 0.893389 F\n0.189461 0.226976 0.606611 F\n0.310539 0.226976 0.106611 F\n0.918817 0.836114 0.499402 F\n0.581183 0.836114 0.999402 F\n0.081183 0.163886 0.500598 F\n0.418817 0.163886 0.000598 F\n0.669229 0.835022 0.483250 F\n0.830771 0.835022 0.983250 F\n0.330771 0.164978 0.516750 F\n0.169229 0.164978 0.016750 F\n0.778172 0.616311 0.629886 F\n0.721828 0.616311 0.129886 F\n0.221828 0.383689 0.370114 F\n0.278172 0.383689 0.870114 F\n0.979404 0.132490 0.370553 F\n0.520596 0.132490 0.870553 F\n0.020596 0.867510 0.629447 F\n0.479404 0.867510 0.129447 F\n0.964133 0.039153 0.265533 F\n0.535867 0.039153 0.765533 F\n0.035867 0.960847 0.734467 F\n0.464133 0.960847 0.234467 F\n0.165915 0.177906 0.262973 F\n0.334085 0.177906 0.762973 F\n0.834085 0.822094 0.737027 F\n0.665915 0.822094 0.237027 F\n0.014047 0.321736 0.123775 F\n0.485953 0.321736 0.623775 F\n0.985953 0.678264 0.876225 F\n0.514047 0.678264 0.376225 F\n0.027074 0.411176 0.228705 F\n0.472926 0.411176 0.728705 F\n0.972926 0.588824 0.771295 F\n0.527074 0.588824 0.271295 F\n0.822064 0.263268 0.232008 F\n0.677936 0.263268 0.732008 F\n0.177936 0.736732 0.767992 F\n0.322064 0.736732 0.267992 F\n",
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"formula_full": "Mg4 Sb12 Xe4 F92",
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"spacegroup": 14
},
{
"id": "mp-1214819",
"created_at": "2022-09-04T14:45:15.898108Z",
"structure_string": "Al1 C6\n1.0\n5.351627 0.000000 0.000000\n0.000000 5.351627 0.000000\n0.000000 0.000000 5.351627\nAl C\n1 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.380466 0.000000 0.000000 C\n0.619534 0.000000 0.000000 C\n0.000000 0.380466 0.000000 C\n0.000000 0.619534 0.000000 C\n0.000000 0.000000 0.380466 C\n0.000000 0.000000 0.619534 C\n",
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},
{
"id": "mp-1218650",
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"structure_string": "Sr6 Fe4 Mo2 O18\n1.0\n4.004521 8.917173 0.000000\n-4.004521 8.917173 0.000000\n0.000000 1.774495 5.343230\nSr Fe Mo O\n6 4 2 18\ndirect\n0.917541 0.399196 0.843572 Sr\n0.233117 0.766883 0.500000 Sr\n0.600804 0.082459 0.156428 Sr\n0.766883 0.233117 0.500000 Sr\n0.082459 0.600804 0.156428 Sr\n0.399196 0.917541 0.843572 Sr\n0.500000 0.500000 0.000000 Fe\n0.835104 0.835104 0.664311 Fe\n0.164896 0.164896 0.335689 Fe\n0.000000 0.000000 0.000000 Fe\n0.332230 0.332230 0.666093 Mo\n0.667770 0.667770 0.333907 Mo\n0.426083 0.911792 0.330577 O\n0.744303 0.255697 0.000000 O\n0.088208 0.573917 0.669423 O\n0.911792 0.426083 0.330577 O\n0.255697 0.744303 0.000000 O\n0.573917 0.088208 0.669423 O\n0.079047 0.079047 0.190970 O\n0.406337 0.406337 0.857232 O\n0.738845 0.738845 0.532571 O\n0.593663 0.593663 0.142768 O\n0.920953 0.920953 0.809030 O\n0.261155 0.261155 0.467429 O\n0.578528 0.578528 0.639873 O\n0.907131 0.907131 0.323243 O\n0.245104 0.245104 0.976865 O\n0.092869 0.092869 0.676757 O\n0.421472 0.421472 0.360127 O\n0.754896 0.754896 0.023135 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:45:15.906606Z",
"structure_string": "Tb16 In4 Rh4\n1.0\n0.000000 6.863665 6.863665\n6.863665 0.000000 6.863665\n6.863665 6.863665 0.000000\nTb In Rh\n16 4 4\ndirect\n0.810402 0.810402 0.189598 Tb\n0.810402 0.189598 0.810402 Tb\n0.189598 0.189598 0.810402 Tb\n0.650442 0.048674 0.650442 Tb\n0.062423 0.062423 0.437577 Tb\n0.437577 0.437577 0.062423 Tb\n0.650442 0.650442 0.650442 Tb\n0.810402 0.189598 0.189598 Tb\n0.189598 0.810402 0.810402 Tb\n0.048674 0.650442 0.650442 Tb\n0.437577 0.062423 0.062423 Tb\n0.437577 0.062423 0.437577 Tb\n0.062423 0.437577 0.062423 Tb\n0.650442 0.650442 0.048674 Tb\n0.189598 0.810402 0.189598 Tb\n0.062423 0.437577 0.437577 Tb\n0.417656 0.417656 0.417656 In\n0.417656 0.417656 0.747031 In\n0.417656 0.747031 0.417656 In\n0.747031 0.417656 0.417656 In\n0.857683 0.426952 0.857683 Rh\n0.857683 0.857683 0.857683 Rh\n0.857683 0.857683 0.426952 Rh\n0.426952 0.857683 0.857683 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"In",
"Rh"
],
"chemical_system": "In-Rh-Tb",
"density": 8.765489377555024,
"density_atomic": 0.03711188474591956,
"volume": 646.6931055728393,
"volume_molar": 16.22698712617158,
"formula_full": "Tb16 In4 Rh4",
"formula_reduced": "Tb4InRh",
"formula_anonymous": "ABC4",
"energy": -127.60064517,
"energy_per_atom": -5.31669354875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.60064517,
"band_gap": 0.0,
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"total_magnetization": 0.0640262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.160000Z",
"spacegroup": 216
},
{
"id": "mp-1023129",
"created_at": "2022-09-04T14:45:15.906912Z",
"structure_string": "K1 Cu1 Cl3\n1.0\n4.858487 0.000000 0.000000\n0.000000 4.858487 0.000000\n0.000000 0.000000 4.858487\nK Cu Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K",
"density": 3.026210304633762,
"density_atomic": 0.04359803034249916,
"volume": 114.68408000822053,
"volume_molar": 13.812873454812122,
"formula_full": "K1 Cu1 Cl3",
"formula_reduced": "KCuCl3",
"formula_anonymous": "ABC3",
"energy": -18.001033839999998,
"energy_per_atom": -3.6002067679999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.15903384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.938000Z",
"spacegroup": 221
},
{
"id": "mp-560157",
"created_at": "2022-09-04T14:45:15.916319Z",
"structure_string": "Li2 Mg2 V2 O8\n1.0\n2.856953 -4.357164 0.000000\n2.856953 4.357164 0.000000\n0.000000 0.000000 6.323340\nLi Mg V O\n2 2 2 8\ndirect\n0.837298 0.162702 0.750000 Li\n0.162702 0.837298 0.250000 Li\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.145813 0.854187 0.750000 V\n0.854187 0.145813 0.250000 V\n0.260065 0.739935 0.970546 O\n0.734394 0.774089 0.250000 O\n0.265606 0.225911 0.750000 O\n0.739935 0.260065 0.470546 O\n0.739935 0.260065 0.029454 O\n0.774089 0.734394 0.750000 O\n0.225911 0.265606 0.250000 O\n0.260065 0.739935 0.529454 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mg",
"V",
"O"
],
"chemical_system": "Li-Mg-O-V",
"density": 3.0838885182938056,
"density_atomic": 0.08892922415630428,
"volume": 157.4285633639763,
"volume_molar": 6.771835487303175,
"formula_full": "Li2 Mg2 V2 O8",
"formula_reduced": "LiMgVO4",
"formula_anonymous": "ABCD4",
"energy": -102.05707548,
"energy_per_atom": -7.2897911057142855,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -93.16107548,
"band_gap": 3.4826,
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"total_magnetization": 0.0001031,
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"updated_at": "2021-11-28T01:36:56.294000Z",
"spacegroup": 63
}
]
}