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{
"id": "mp-6623",
"created_at": "2022-09-04T14:41:07.237173Z",
"structure_string": "Rb8 Cd8 S12 O48\n1.0\n10.595178 0.000000 0.000000\n0.000000 10.595178 0.000000\n0.000000 0.000000 10.595178\nRb Cd S O\n8 8 12 48\ndirect\n0.437760 0.937760 0.562240 Rb\n0.562240 0.437760 0.937760 Rb\n0.698496 0.801504 0.198496 Rb\n0.937760 0.562240 0.437760 Rb\n0.301504 0.301504 0.301504 Rb\n0.198496 0.698496 0.801504 Rb\n0.801504 0.198496 0.698496 Rb\n0.062240 0.062240 0.062240 Rb\n0.418910 0.081090 0.918910 Cd\n0.918910 0.418910 0.081090 Cd\n0.081090 0.918910 0.418910 Cd\n0.581090 0.581090 0.581090 Cd\n0.164329 0.335671 0.664329 Cd\n0.335671 0.664329 0.164329 Cd\n0.835671 0.835671 0.835671 Cd\n0.664329 0.164329 0.335671 Cd\n0.374326 0.976338 0.236399 S\n0.874326 0.523662 0.763601 S\n0.625674 0.476338 0.263601 S\n0.523662 0.763601 0.874326 S\n0.263601 0.625674 0.476338 S\n0.763601 0.874326 0.523662 S\n0.976338 0.236399 0.374326 S\n0.236399 0.374326 0.976338 S\n0.476338 0.263601 0.625674 S\n0.125674 0.023662 0.736399 S\n0.736399 0.125674 0.023662 S\n0.023662 0.736399 0.125674 S\n0.336609 0.003505 0.103796 O\n0.836609 0.496495 0.896204 O\n0.663391 0.503505 0.396204 O\n0.496495 0.896204 0.836609 O\n0.396204 0.663391 0.503505 O\n0.896204 0.836609 0.496495 O\n0.003505 0.103796 0.336609 O\n0.103796 0.336609 0.003505 O\n0.503505 0.396204 0.663391 O\n0.996495 0.603796 0.163391 O\n0.603796 0.163391 0.996495 O\n0.163391 0.996495 0.603796 O\n0.261742 0.994062 0.318998 O\n0.761742 0.505938 0.681002 O\n0.738258 0.494062 0.181002 O\n0.505938 0.681002 0.761742 O\n0.181002 0.738258 0.494062 O\n0.681002 0.761742 0.505938 O\n0.252253 0.576439 0.344161 O\n0.994062 0.318998 0.261742 O\n0.494062 0.181002 0.738258 O\n0.005938 0.818998 0.238258 O\n0.818998 0.238258 0.005938 O\n0.238258 0.005938 0.818998 O\n0.423561 0.844161 0.247747 O\n0.923561 0.655839 0.752253 O\n0.576439 0.344161 0.252253 O\n0.655839 0.752253 0.923561 O\n0.026546 0.934923 0.780311 O\n0.780311 0.026546 0.934923 O\n0.934923 0.780311 0.026546 O\n0.565077 0.219689 0.526546 O\n0.280311 0.473454 0.065077 O\n0.065077 0.280311 0.473454 O\n0.719689 0.973454 0.434923 O\n0.219689 0.526546 0.565077 O\n0.434923 0.719689 0.973454 O\n0.526546 0.565077 0.219689 O\n0.973454 0.434923 0.719689 O\n0.473454 0.065077 0.280311 O\n0.076439 0.155839 0.747747 O\n0.747747 0.076439 0.155839 O\n0.155839 0.747747 0.076439 O\n0.344161 0.252253 0.576439 O\n0.247747 0.423561 0.844161 O\n0.844161 0.247747 0.423561 O\n0.752253 0.923561 0.655839 O\n0.318998 0.261742 0.994062 O\n",
"nsites": 76,
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"elements": [
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],
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"density": 3.8194932765149843,
"density_atomic": 0.06389822884530223,
"volume": 1189.3913395314319,
"volume_molar": 9.424581664977941,
"formula_full": "Rb8 Cd8 S12 O48",
"formula_reduced": "Rb2Cd2(SO4)3",
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"energy": -454.78183528,
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"updated_at": "2021-11-28T01:35:20.734000Z",
"spacegroup": 198
},
{
"id": "mp-570922",
"created_at": "2022-09-04T14:41:07.244589Z",
"structure_string": "Mg1 Cl2\n1.0\n3.933483 0.000000 0.000000\n0.000000 3.933483 0.000000\n0.000000 0.000000 5.664335\nMg Cl\n1 2\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.234974 Cl\n0.500000 0.000000 0.765026 Cl\n",
"nsites": 3,
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"elements": [
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"density": 1.8039842372428156,
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"volume": 87.64022534459218,
"volume_molar": 17.59272577544179,
"formula_full": "Mg1 Cl2",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy": -11.84265163,
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"updated_at": "2021-11-28T01:35:10.398000Z",
"spacegroup": 115
},
{
"id": "mp-1040472",
"created_at": "2022-09-04T14:41:07.248392Z",
"structure_string": "K1 W1 O3\n1.0\n4.017149 0.000000 0.000000\n0.000000 4.017149 0.000000\n0.000000 0.000000 4.017149\nK W O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"density": 6.940053084185971,
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"volume": 64.82668610173054,
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"formula_full": "K1 W1 O3",
"formula_reduced": "KWO3",
"formula_anonymous": "ABC3",
"energy": -39.601825940000005,
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"updated_at": "2021-11-28T01:35:10.451000Z",
"spacegroup": 221
},
{
"id": "mp-1205830",
"created_at": "2022-09-04T14:41:07.253268Z",
"structure_string": "W1 Br6 N2\n1.0\n0.000000 5.306783 5.306783\n5.306783 0.000000 5.306783\n5.306783 5.306783 0.000000\nW Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 W\n0.766707 0.233293 0.233293 Br\n0.233293 0.766707 0.766707 Br\n0.233293 0.766707 0.233293 Br\n0.766707 0.233293 0.766707 Br\n0.233293 0.233293 0.766707 Br\n0.766707 0.766707 0.233293 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 9,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-N-W",
"density": 3.840408946985307,
"density_atomic": 0.030110538745272353,
"volume": 298.89867053318955,
"volume_molar": 20.000109632530354,
"formula_full": "W1 Br6 N2",
"formula_reduced": "W(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -36.33495389,
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"updated_at": "2021-11-28T01:35:10.792000Z",
"spacegroup": 225
},
{
"id": "mp-1078612",
"created_at": "2022-09-04T14:41:07.255637Z",
"structure_string": "La2 Te6\n1.0\n2.219764 -13.591673 0.000000\n2.219764 13.591673 0.000000\n0.000000 0.000000 4.429657\nLa Te\n2 6\ndirect\n0.170134 0.829866 0.250000 La\n0.829866 0.170134 0.750000 La\n0.925716 0.074284 0.250000 Te\n0.074284 0.925716 0.750000 Te\n0.575037 0.424963 0.250000 Te\n0.424963 0.575037 0.750000 Te\n0.294974 0.705026 0.250000 Te\n0.705026 0.294974 0.750000 Te\n",
"nsites": 8,
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"elements": [
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"volume": 267.28821809681625,
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"formula_full": "La2 Te6",
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"energy": -39.92796448,
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},
{
"id": "mp-1026588",
"created_at": "2022-09-04T14:41:07.256992Z",
"structure_string": "Mg14 Sn1 B1\n1.0\n6.237880 -0.000000 0.000000\n-3.118940 5.402162 -0.000000\n0.000000 -0.000000 10.186171\nMg Sn B\n14 1 1\ndirect\n0.169061 0.834530 0.125000 Mg\n0.162274 0.831136 0.625000 Mg\n0.665470 0.330939 0.125000 Mg\n0.668864 0.337726 0.625000 Mg\n0.665470 0.834530 0.125000 Mg\n0.668864 0.831136 0.625000 Mg\n0.330485 0.169515 0.388351 Mg\n0.330485 0.169515 0.861649 Mg\n0.330485 0.660971 0.388351 Mg\n0.330485 0.660971 0.861649 Mg\n0.839029 0.169515 0.388351 Mg\n0.839029 0.169515 0.861649 Mg\n0.833333 0.666667 0.374481 Mg\n0.833333 0.666667 0.875519 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.2726795698242297,
"density_atomic": 0.04661271510637705,
"volume": 343.25398045330877,
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"formula_full": "Mg14 Sn1 B1",
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{
"id": "mp-976762",
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"structure_string": "Ni1 Ag3\n1.0\n-2.011118 2.011118 3.991086\n2.011118 -2.011118 3.991086\n2.011118 2.011118 -3.991086\nNi Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Ni\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"spacegroup": 139
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{
"id": "mp-1078257",
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"structure_string": "Sr2 Sn4 Hg4\n1.0\n2.549491 6.414140 0.000000\n-2.549491 6.414140 0.000000\n0.000000 4.806192 8.970815\nSr Sn Hg\n2 4 4\ndirect\n0.170964 0.170964 0.283848 Sr\n0.829036 0.829036 0.716152 Sr\n0.128176 0.128176 0.940110 Sn\n0.871824 0.871824 0.059890 Sn\n0.437775 0.437775 0.409503 Sn\n0.562225 0.562225 0.590497 Sn\n0.159380 0.159380 0.636993 Hg\n0.840620 0.840620 0.363007 Hg\n0.392159 0.392159 0.912031 Hg\n0.607841 0.607841 0.087969 Hg\n",
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"volume": 293.3957471684461,
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{
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"structure_string": "Dy6 Co18 P12\n1.0\n3.694117 0.000000 0.000000\n0.000000 10.527277 0.000000\n0.000000 0.000000 12.156064\nDy Co P\n6 18 12\ndirect\n0.000000 0.500000 0.523572 Dy\n0.500000 0.000000 0.476428 Dy\n0.500000 0.816673 0.205748 Dy\n0.500000 0.183327 0.205748 Dy\n0.000000 0.683327 0.794252 Dy\n0.000000 0.316673 0.794252 Dy\n0.500000 0.500000 0.159064 Co\n0.000000 0.000000 0.840936 Co\n0.500000 0.500000 0.702958 Co\n0.000000 0.000000 0.297042 Co\n0.000000 0.500000 0.985655 Co\n0.500000 0.000000 0.014345 Co\n0.500000 0.333017 0.993983 Co\n0.500000 0.666983 0.993983 Co\n0.000000 0.166983 0.006017 Co\n0.000000 0.833017 0.006017 Co\n0.500000 0.296618 0.431147 Co\n0.500000 0.703382 0.431147 Co\n0.000000 0.203382 0.568853 Co\n0.000000 0.796618 0.568853 Co\n0.500000 0.879344 0.708586 Co\n0.500000 0.120656 0.708586 Co\n0.000000 0.620656 0.291414 Co\n0.000000 0.379344 0.291414 Co\n0.500000 0.500000 0.882436 P\n0.000000 0.000000 0.117564 P\n0.500000 0.500000 0.344613 P\n0.000000 0.000000 0.655387 P\n0.500000 0.310206 0.616051 P\n0.500000 0.689794 0.616051 P\n0.000000 0.189794 0.383949 P\n0.000000 0.810206 0.383949 P\n0.500000 0.848442 0.893233 P\n0.500000 0.151558 0.893233 P\n0.000000 0.651558 0.106767 P\n0.000000 0.348442 0.106767 P\n",
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"density": 8.456537702509916,
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{
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},
{
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"structure_string": "Bi2 Te2 Se1\n1.0\n10.829241 -2.173228 0.000000\n10.829241 2.173228 0.000000\n10.393114 0.000000 3.738790\nBi Te Se\n2 2 1\ndirect\n0.609047 0.609047 0.609047 Bi\n0.390953 0.390953 0.390952 Bi\n0.220850 0.220850 0.220850 Te\n0.779150 0.779150 0.779150 Te\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "Na4 Au4 Cl16 O8\n1.0\n12.914452 0.000000 0.000000\n0.000000 10.645422 0.000000\n0.000000 0.000000 8.339532\nNa Au Cl O\n4 4 16 8\ndirect\n0.519962 0.250000 0.912221 Na\n0.019962 0.250000 0.587779 Na\n0.480038 0.750000 0.087779 Na\n0.980038 0.750000 0.412221 Na\n0.572253 0.250000 0.469810 Au\n0.072253 0.250000 0.030190 Au\n0.427747 0.750000 0.530190 Au\n0.927747 0.750000 0.969810 Au\n0.719539 0.250000 0.312034 Cl\n0.219539 0.250000 0.187966 Cl\n0.280461 0.750000 0.687966 Cl\n0.780461 0.750000 0.812034 Cl\n0.466524 0.250000 0.244807 Cl\n0.966524 0.250000 0.255193 Cl\n0.533476 0.750000 0.755193 Cl\n0.033476 0.750000 0.744807 Cl\n0.422799 0.250000 0.628580 Cl\n0.922799 0.250000 0.871420 Cl\n0.577201 0.750000 0.371420 Cl\n0.077201 0.750000 0.128580 Cl\n0.677274 0.250000 0.696848 Cl\n0.177274 0.250000 0.803152 Cl\n0.322726 0.750000 0.303152 Cl\n0.822726 0.750000 0.196848 Cl\n0.547259 0.500913 0.011493 O\n0.047259 0.999087 0.488507 O\n0.452741 0.000913 0.988507 O\n0.952741 0.499087 0.511493 O\n0.452741 0.499087 0.988507 O\n0.952741 0.000913 0.511493 O\n0.547259 0.999087 0.011493 O\n0.047259 0.500913 0.488507 O\n",
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]
}