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{
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{
"id": "mp-1022053",
"created_at": "2022-09-04T14:45:11.453481Z",
"structure_string": "Na2 Mg12 Co2\n1.0\n4.957277 0.000000 0.000000\n0.000000 6.299159 0.000000\n0.000000 0.000000 10.797305\nNa Mg Co\n2 12 2\ndirect\n0.500000 0.500000 0.166429 Na\n0.500000 0.000000 0.666429 Na\n0.000000 0.241053 0.076831 Mg\n0.000000 0.758947 0.076831 Mg\n0.000000 0.500000 0.834707 Mg\n0.500000 0.230127 0.905637 Mg\n0.500000 0.769873 0.905637 Mg\n0.500000 0.500000 0.663702 Mg\n0.000000 0.741053 0.576831 Mg\n0.000000 0.258947 0.576831 Mg\n0.000000 0.000000 0.334707 Mg\n0.500000 0.730127 0.405637 Mg\n0.500000 0.269873 0.405637 Mg\n0.500000 0.000000 0.163702 Mg\n0.000000 0.500000 0.370225 Co\n0.000000 0.000000 0.870225 Co\n",
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"formula_full": "Na2 Mg12 Co2",
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"spacegroup": 38
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{
"id": "mp-1222085",
"created_at": "2022-09-04T14:45:10.704239Z",
"structure_string": "Mn8 Cr4 As12\n1.0\n3.434514 0.000000 0.000000\n0.000000 5.572868 0.000000\n0.000000 0.037503 18.270299\nMn Cr As\n8 4 12\ndirect\n0.500000 0.002660 0.396618 Mn\n0.500000 0.002334 0.064393 Mn\n0.000000 0.496377 0.898736 Mn\n0.000000 0.497722 0.564374 Mn\n0.000000 0.497615 0.230725 Mn\n0.000000 0.996219 0.936969 Mn\n0.000000 0.996889 0.600371 Mn\n0.000000 0.996891 0.268974 Mn\n0.500000 0.503788 0.768512 Cr\n0.500000 0.503243 0.434775 Cr\n0.500000 0.503615 0.102434 Cr\n0.500000 0.004408 0.731624 Cr\n0.500000 0.697985 0.973844 As\n0.500000 0.700793 0.639216 As\n0.500000 0.698285 0.306024 As\n0.500000 0.200051 0.860624 As\n0.500000 0.198484 0.526540 As\n0.500000 0.199296 0.193960 As\n0.000000 0.299434 0.692626 As\n0.000000 0.299234 0.359779 As\n0.000000 0.299701 0.027855 As\n0.000000 0.798280 0.807237 As\n0.000000 0.803751 0.473220 As\n0.000000 0.802945 0.140569 As\n",
"nsites": 24,
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"volume": 349.6952250334537,
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"formula_full": "Mn8 Cr4 As12",
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"energy": -173.59973201,
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"updated_at": "2021-11-28T01:36:55.008000Z",
"spacegroup": 6
},
{
"id": "mp-560934",
"created_at": "2022-09-04T14:45:10.712195Z",
"structure_string": "Na8 Zn20 P16 O64\n1.0\n8.633367 0.000000 0.000000\n0.000000 10.549171 0.000000\n0.000000 0.000000 16.794979\nNa Zn P O\n8 20 16 64\ndirect\n0.737685 0.833362 0.704486 Na\n0.762315 0.666638 0.204486 Na\n0.737685 0.166638 0.795514 Na\n0.762315 0.333362 0.295514 Na\n0.237685 0.666638 0.704486 Na\n0.237685 0.333362 0.795514 Na\n0.262315 0.166638 0.295514 Na\n0.262315 0.833362 0.204486 Na\n0.888222 0.159754 0.579190 Zn\n0.079066 0.664696 0.053689 Zn\n0.888222 0.840246 0.920810 Zn\n0.420934 0.835304 0.553689 Zn\n0.420934 0.164696 0.946311 Zn\n0.304867 0.000000 0.750000 Zn\n0.111778 0.159754 0.079190 Zn\n0.079066 0.335304 0.446311 Zn\n0.920934 0.335304 0.946311 Zn\n0.195133 0.500000 0.250000 Zn\n0.804867 0.500000 0.750000 Zn\n0.611778 0.659754 0.420810 Zn\n0.579066 0.164696 0.446311 Zn\n0.579066 0.835304 0.053689 Zn\n0.920934 0.664696 0.553689 Zn\n0.695133 0.000000 0.250000 Zn\n0.388222 0.340246 0.579190 Zn\n0.111778 0.840246 0.420810 Zn\n0.611778 0.340246 0.079190 Zn\n0.388222 0.659754 0.920810 Zn\n0.054244 0.593857 0.867101 P\n0.945756 0.406143 0.132899 P\n0.445756 0.093857 0.132899 P\n0.945756 0.593857 0.367101 P\n0.054244 0.406143 0.632899 P\n0.905296 0.088806 0.393744 P\n0.554244 0.093857 0.632899 P\n0.405296 0.588806 0.106256 P\n0.594704 0.411194 0.893744 P\n0.905296 0.911194 0.106256 P\n0.554244 0.906143 0.867101 P\n0.094704 0.088806 0.893744 P\n0.445756 0.906143 0.367101 P\n0.094704 0.911194 0.606256 P\n0.594704 0.588806 0.606256 P\n0.405296 0.411194 0.393744 P\n0.943547 0.831682 0.606066 O\n0.694634 0.379710 0.819514 O\n0.056453 0.831682 0.106066 O\n0.498083 0.826011 0.941368 O\n0.276806 0.130773 0.155990 O\n0.694634 0.620290 0.680486 O\n0.435584 0.553464 0.397786 O\n0.946271 0.450851 0.387535 O\n0.223194 0.630773 0.844010 O\n0.064416 0.946536 0.897786 O\n0.498083 0.173989 0.558632 O\n0.501917 0.173989 0.058632 O\n0.946271 0.549149 0.112465 O\n0.053729 0.549149 0.612465 O\n0.001917 0.326011 0.058632 O\n0.696671 0.632966 0.531981 O\n0.053729 0.450851 0.887535 O\n0.564416 0.553464 0.897786 O\n0.947770 0.372669 0.703109 O\n0.064416 0.053464 0.602214 O\n0.776806 0.369227 0.155990 O\n0.196671 0.132966 0.968019 O\n0.001917 0.673989 0.441368 O\n0.553729 0.049149 0.887535 O\n0.446271 0.049149 0.387535 O\n0.556453 0.668318 0.106066 O\n0.552230 0.127331 0.203109 O\n0.501917 0.826011 0.441368 O\n0.194634 0.879710 0.680486 O\n0.196671 0.867034 0.531981 O\n0.447770 0.872669 0.796891 O\n0.805366 0.120290 0.319514 O\n0.056453 0.168318 0.393934 O\n0.696671 0.367034 0.968019 O\n0.052230 0.372669 0.203109 O\n0.447770 0.127331 0.703109 O\n0.803329 0.132966 0.468019 O\n0.303329 0.632966 0.031981 O\n0.935584 0.946536 0.397786 O\n0.776806 0.630773 0.344010 O\n0.564416 0.446536 0.602214 O\n0.303329 0.367034 0.468019 O\n0.443547 0.331682 0.893934 O\n0.552230 0.872669 0.296891 O\n0.935584 0.053464 0.102214 O\n0.803329 0.867034 0.031981 O\n0.998083 0.673989 0.941368 O\n0.446271 0.950851 0.112465 O\n0.723194 0.130773 0.655990 O\n0.443547 0.668318 0.606066 O\n0.276806 0.869227 0.344010 O\n0.553729 0.950851 0.612465 O\n0.943547 0.168318 0.893934 O\n0.805366 0.879710 0.180486 O\n0.305366 0.620290 0.180486 O\n0.556453 0.331682 0.393934 O\n0.723194 0.869227 0.844010 O\n0.998083 0.326011 0.558632 O\n0.305366 0.379710 0.319514 O\n0.052230 0.627331 0.296891 O\n0.194634 0.120290 0.819514 O\n0.947770 0.627331 0.796891 O\n0.435584 0.446536 0.102214 O\n0.223194 0.369227 0.655990 O\n",
"nsites": 108,
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"elements": [
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"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.269445830036903,
"density_atomic": 0.07060667417839242,
"volume": 1529.6004415550133,
"volume_molar": 8.529138116298558,
"formula_full": "Na8 Zn20 P16 O64",
"formula_reduced": "Na2Zn5(PO4)4",
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"energy": -702.24460225,
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"updated_at": "2021-11-28T01:36:57.795000Z",
"spacegroup": 60
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{
"id": "mp-1213261",
"created_at": "2022-09-04T14:45:10.717620Z",
"structure_string": "Cs4 Tb8 Cl28\n1.0\n7.062361 0.000000 0.000000\n0.000000 12.772717 0.000000\n0.000000 0.000000 13.969756\nCs Tb Cl\n4 8 28\ndirect\n0.250000 0.803744 0.041243 Cs\n0.750000 0.196256 0.958757 Cs\n0.750000 0.303744 0.458757 Cs\n0.250000 0.696256 0.541243 Cs\n0.250000 0.459596 0.237450 Tb\n0.750000 0.540404 0.762550 Tb\n0.750000 0.959596 0.262550 Tb\n0.250000 0.040404 0.737450 Tb\n0.250000 0.156246 0.249879 Tb\n0.750000 0.843754 0.750121 Tb\n0.750000 0.656246 0.250121 Tb\n0.250000 0.343754 0.749879 Tb\n0.012972 0.306128 0.177905 Cl\n0.987028 0.693872 0.822095 Cl\n0.987028 0.806128 0.322095 Cl\n0.512972 0.693872 0.822095 Cl\n0.012972 0.193872 0.677905 Cl\n0.487028 0.306128 0.177905 Cl\n0.487028 0.193872 0.677905 Cl\n0.512972 0.806128 0.322095 Cl\n0.008667 0.574990 0.126777 Cl\n0.991333 0.425010 0.873223 Cl\n0.991333 0.074990 0.373223 Cl\n0.508667 0.425010 0.873223 Cl\n0.008667 0.925010 0.626777 Cl\n0.491333 0.574990 0.126777 Cl\n0.491333 0.925010 0.626777 Cl\n0.508667 0.074990 0.373223 Cl\n0.009082 0.040294 0.137744 Cl\n0.990918 0.959706 0.862256 Cl\n0.990918 0.540294 0.362256 Cl\n0.509082 0.959706 0.862256 Cl\n0.009082 0.459706 0.637744 Cl\n0.490918 0.040294 0.137744 Cl\n0.490918 0.459706 0.637744 Cl\n0.509082 0.540294 0.362256 Cl\n0.250000 0.311139 0.385363 Cl\n0.750000 0.688861 0.614637 Cl\n0.750000 0.811139 0.114637 Cl\n0.250000 0.188861 0.885363 Cl\n",
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"formula_full": "Cs4 Tb8 Cl28",
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"spacegroup": 62
},
{
"id": "mp-1187997",
"created_at": "2022-09-04T14:45:10.730865Z",
"structure_string": "Yb6 Re2\n1.0\n6.759051 0.000000 0.000000\n-3.379526 5.853511 0.000000\n0.000000 0.000000 5.062203\nYb Re\n6 2\ndirect\n0.181505 0.363011 0.250000 Yb\n0.636990 0.818495 0.250000 Yb\n0.181505 0.818495 0.250000 Yb\n0.818495 0.636989 0.749999 Yb\n0.363010 0.181506 0.749999 Yb\n0.818496 0.181506 0.749999 Yb\n0.333334 0.666668 0.749999 Re\n0.666667 0.333333 0.250000 Re\n",
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{
"id": "mp-570017",
"created_at": "2022-09-04T14:45:10.733731Z",
"structure_string": "Mg20 Au60\n1.0\n2.943360 -10.128872 0.000000\n2.943360 10.128872 0.000000\n0.000000 0.000000 24.006634\nMg Au\n20 60\ndirect\n0.832110 0.167890 0.951343 Mg\n0.998310 0.001690 0.750000 Mg\n0.831627 0.168373 0.350036 Mg\n0.415039 0.584961 0.849674 Mg\n0.167890 0.832110 0.451343 Mg\n0.168373 0.831627 0.850036 Mg\n0.831627 0.168373 0.149964 Mg\n0.247899 0.752101 0.250000 Mg\n0.832110 0.167890 0.548657 Mg\n0.167890 0.832110 0.048657 Mg\n0.415039 0.584961 0.650326 Mg\n0.001690 0.998310 0.250000 Mg\n0.415865 0.584135 0.048060 Mg\n0.584135 0.415865 0.548060 Mg\n0.168373 0.831627 0.649964 Mg\n0.415865 0.584135 0.451940 Mg\n0.752101 0.247899 0.750000 Mg\n0.584961 0.415039 0.150326 Mg\n0.584135 0.415865 0.951940 Mg\n0.584961 0.415039 0.349674 Mg\n0.958174 0.542969 0.949363 Au\n0.498708 0.501292 0.250000 Au\n0.665446 0.334554 0.449733 Au\n0.958174 0.542969 0.550637 Au\n0.455013 0.040395 0.150067 Au\n0.208382 0.293680 0.149950 Au\n0.872703 0.625818 0.250000 Au\n0.457031 0.041826 0.949363 Au\n0.959605 0.544987 0.150067 Au\n0.790674 0.706167 0.449299 Au\n0.081677 0.918323 0.150194 Au\n0.082661 0.917339 0.550230 Au\n0.247397 0.752603 0.750000 Au\n0.706320 0.791618 0.149950 Au\n0.293833 0.209326 0.449299 Au\n0.209326 0.293833 0.949299 Au\n0.665446 0.334554 0.050267 Au\n0.333395 0.666605 0.149940 Au\n0.041826 0.457031 0.050637 Au\n0.917339 0.082661 0.449770 Au\n0.293833 0.209326 0.050701 Au\n0.501292 0.498708 0.750000 Au\n0.082661 0.917339 0.949770 Au\n0.752603 0.247397 0.250000 Au\n0.334554 0.665446 0.550267 Au\n0.790674 0.706167 0.050701 Au\n0.917339 0.082661 0.050230 Au\n0.959605 0.544987 0.349933 Au\n0.544987 0.959605 0.849933 Au\n0.706167 0.790674 0.550701 Au\n0.374182 0.127297 0.250000 Au\n0.706167 0.790674 0.949299 Au\n0.542969 0.958174 0.449363 Au\n0.918323 0.081677 0.650194 Au\n0.208382 0.293680 0.350050 Au\n0.791618 0.706320 0.649950 Au\n0.625468 0.878310 0.250000 Au\n0.544987 0.959605 0.650067 Au\n0.209326 0.293833 0.550701 Au\n0.127297 0.374182 0.750000 Au\n0.334554 0.665446 0.949733 Au\n0.040395 0.455013 0.650067 Au\n0.293680 0.208382 0.649950 Au\n0.706320 0.791618 0.350050 Au\n0.121690 0.374532 0.250000 Au\n0.666605 0.333395 0.649940 Au\n0.918323 0.081677 0.849806 Au\n0.293680 0.208382 0.850050 Au\n0.455013 0.040395 0.349933 Au\n0.791618 0.706320 0.850050 Au\n0.457031 0.041826 0.550637 Au\n0.542969 0.958174 0.050637 Au\n0.625818 0.872703 0.750000 Au\n0.040395 0.455013 0.849933 Au\n0.666605 0.333395 0.850060 Au\n0.333395 0.666605 0.350060 Au\n0.041826 0.457031 0.449363 Au\n0.374532 0.121690 0.750000 Au\n0.878310 0.625468 0.750000 Au\n0.081677 0.918323 0.349806 Au\n",
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"density": 14.273583147558677,
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"formula_full": "Mg20 Au60",
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"spacegroup": 63
},
{
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"updated_at": "2021-11-28T01:36:51.688000Z",
"spacegroup": 2
}
]
}