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{
"id": "jvasp-104501",
"created_at": "2022-09-04T14:37:05.304223Z",
"updated_at": "2022-09-04T14:37:05.304247Z",
"structure_string": "K2 Na1 Y1 Cl6\n1.0\n6.445021 -0.000000 3.721034\n2.148340 6.076424 3.721034\n-0.000000 -0.000000 7.442069\nK Na Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.752326 0.247674 0.247673 Cl\n0.247674 0.247674 0.752326 Cl\n0.247674 0.752326 0.752326 Cl\n0.247674 0.752326 0.247674 Cl\n0.752326 0.247674 0.752326 Cl\n0.752326 0.752326 0.247673 Cl\n",
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{
"id": "jvasp-104804",
"created_at": "2022-09-04T14:36:54.448720Z",
"updated_at": "2022-09-04T14:36:54.448741Z",
"structure_string": "K2 Tl1 Au1 F6\n1.0\n5.569962 -0.000000 3.215819\n1.856654 5.251411 3.215819\n-0.000000 -0.000000 6.431638\nK Tl Au F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Tl\n0.000000 0.000000 0.000000 Au\n0.748332 0.251668 0.251668 F\n0.251668 0.251668 0.748333 F\n0.251667 0.748332 0.748333 F\n0.251667 0.748332 0.251668 F\n0.748332 0.251668 0.748333 F\n0.748331 0.748332 0.251669 F\n",
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"formula_full": "K2 Tl1 Au1 F6",
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{
"id": "jvasp-106415",
"created_at": "2022-09-04T14:36:56.483714Z",
"updated_at": "2022-09-04T14:36:56.483734Z",
"structure_string": "K3 Nd1 Cl6\n1.0\n6.872496 -0.000000 3.967838\n2.290832 6.479452 3.967838\n-0.000000 -0.000000 7.935675\nK Nd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Nd\n0.758654 0.241346 0.241347 Cl\n0.241346 0.241346 0.758654 Cl\n0.241346 0.758653 0.758654 Cl\n0.241346 0.758653 0.241347 Cl\n0.758654 0.241346 0.758654 Cl\n0.758654 0.758653 0.241347 Cl\n",
"nsites": 10,
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"elements": [
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"Nd",
"Cl"
],
"chemical_system": "Cl-K-Nd",
"density": 2.2285597281465472,
"density_atomic": 0.02829849597674953,
"volume": 353.37567085601125,
"volume_molar": 21.280780310543292,
"formula_full": "K3 Nd1 Cl6",
"formula_reduced": "K3NdCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-8698",
"created_at": "2022-09-04T14:37:05.368897Z",
"updated_at": "2022-09-04T14:37:05.368917Z",
"structure_string": "Kr1 F2\n1.0\n3.590063 0.000000 -1.938989\n-1.047246 3.433923 -1.938989\n0.040138 0.054204 4.367335\nKr F\n1 2\ndirect\n0.000000 0.000000 0.000000 Kr\n0.702703 0.702704 0.405410 F\n0.297295 0.297294 0.594589 F\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.7044510031114384,
"density_atomic": 0.05494994256250084,
"volume": 54.59514350879908,
"volume_molar": 10.95932130074628,
"formula_full": "Kr1 F2",
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"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"id": "jvasp-105473",
"created_at": "2022-09-04T14:36:56.472084Z",
"updated_at": "2022-09-04T14:36:56.472110Z",
"structure_string": "K1 Na4 Cl5\n1.0\n4.020851 0.005335 16.349657\n1.985422 3.496480 16.349657\n0.009151 0.005335 16.836818\nK Na Cl\n1 4 5\ndirect\n0.000000 0.000000 0.000000 K\n0.595498 0.595501 0.595499 Na\n0.198477 0.198478 0.198477 Na\n0.801521 0.801525 0.801523 Na\n0.404500 0.404502 0.404501 Na\n0.706194 0.706197 0.706196 Cl\n0.499999 0.500001 0.500000 Cl\n0.103011 0.103011 0.103011 Cl\n0.293804 0.293805 0.293805 Cl\n0.896987 0.896991 0.896989 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-K-Na",
"density": 2.170997808296871,
"density_atomic": 0.04240384534478632,
"volume": 235.82766889865403,
"volume_molar": 14.201874172103688,
"formula_full": "K1 Na4 Cl5",
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"spacegroup": 166
},
{
"id": "jvasp-107140",
"created_at": "2022-09-04T14:36:54.475061Z",
"updated_at": "2022-09-04T14:36:54.475086Z",
"structure_string": "Rb3 Bi1 Br6\n1.0\n7.360010 -0.000000 4.249304\n2.453337 6.939084 4.249304\n-0.000000 -0.000000 8.498607\nRb Bi Br\n3 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.762851 0.237149 0.237149 Br\n0.237149 0.237149 0.762851 Br\n0.237150 0.762850 0.762851 Br\n0.237150 0.762850 0.237149 Br\n0.762851 0.237149 0.762851 Br\n0.762851 0.762850 0.237149 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.023039428607366602,
"volume": 434.03854194555026,
"volume_molar": 26.138411948612678,
"formula_full": "Rb3 Bi1 Br6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
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{
"id": "jvasp-2487",
"created_at": "2022-09-04T14:36:54.530974Z",
"updated_at": "2022-09-04T14:36:54.530993Z",
"structure_string": "Na2 Mg2 As2\n1.0\n4.393241 0.000000 0.000000\n0.000000 4.393241 0.000000\n0.000000 0.000000 7.136672\nNa Mg As\n2 2 2\ndirect\n0.500000 0.000000 0.368048 Na\n0.000000 0.500000 0.631951 Na\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.781928 As\n0.000000 0.500000 0.218072 As\n",
"nsites": 6,
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"elements": [
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"Mg",
"As"
],
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"density": 2.946745831422328,
"density_atomic": 0.04355975789031645,
"volume": 137.7418124110793,
"volume_molar": 13.825009714617243,
"formula_full": "Na2 Mg2 As2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-103564",
"created_at": "2022-09-04T14:36:43.610575Z",
"updated_at": "2022-09-04T14:36:43.610585Z",
"structure_string": "K2 Cu1 Bi1 Cl6\n1.0\n6.341866 -0.000000 3.661478\n2.113955 5.979168 3.661478\n-0.000000 -0.000000 7.322956\nK Cu Bi Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738341 0.261660 0.261660 Cl\n0.261660 0.261660 0.738341 Cl\n0.261660 0.738340 0.738341 Cl\n0.261660 0.738340 0.261660 Cl\n0.738341 0.261660 0.738341 Cl\n0.738341 0.738340 0.261660 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Bi-Cl-Cu-K",
"density": 3.3694056622516717,
"density_atomic": 0.03601270617976457,
"volume": 277.67977085873565,
"volume_molar": 16.72226666315852,
"formula_full": "K2 Cu1 Bi1 Cl6",
"formula_reduced": "K2CuBiCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-102731",
"created_at": "2022-09-04T14:36:56.394808Z",
"updated_at": "2022-09-04T14:36:56.394834Z",
"structure_string": "La1 Ce1 F6\n1.0\n4.153036 0.065324 0.000000\n-2.142269 3.558463 0.000000\n0.000000 0.000000 7.314660\nLa Ce F\n1 1 6\ndirect\n0.668174 0.331825 -0.000000 La\n0.332050 0.667949 0.500000 Ce\n0.000810 0.999189 -0.000000 F\n0.999216 0.000783 0.500000 F\n0.666399 0.333600 0.669437 F\n0.333476 0.666523 0.828200 F\n0.333476 0.666523 0.171800 F\n0.666399 0.333600 0.330563 F\n",
"nsites": 8,
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"Ce",
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"density": 5.980525811109993,
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"volume": 109.12277887715447,
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"formula_full": "La1 Ce1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "jvasp-100114",
"created_at": "2022-09-04T14:36:56.358320Z",
"updated_at": "2022-09-04T14:36:56.358338Z",
"structure_string": "Rb2 Ag1 As1 Br6\n1.0\n6.651834 -0.000000 3.840438\n2.217278 6.271410 3.840438\n0.000000 -0.000000 7.680877\nRb Ag As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.754718 0.245282 0.245282 Br\n0.245282 0.245282 0.754718 Br\n0.245282 0.754718 0.754719 Br\n0.245282 0.754718 0.245282 Br\n0.754718 0.245282 0.754719 Br\n0.754718 0.754718 0.245282 Br\n",
"nsites": 10,
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"formula_full": "Rb2 Ag1 As1 Br6",
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{
"id": "jvasp-107689",
"created_at": "2022-09-04T14:36:56.515671Z",
"updated_at": "2022-09-04T14:36:56.515718Z",
"structure_string": "Pm1 Pr1 Zn2\n1.0\n4.494769 -0.000000 2.595056\n1.498256 4.237709 2.595056\n-0.000000 -0.000000 5.190112\nPm Pr Zn\n1 1 2\ndirect\n0.500001 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Zn\n0.750001 0.750000 0.750000 Zn\n",
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},
{
"id": "jvasp-106573",
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"updated_at": "2022-09-04T14:36:56.460453Z",
"structure_string": "Nd1 Tm1 Zn2\n1.0\n4.395223 -0.000000 2.537583\n1.465074 4.143856 2.537583\n-0.000000 -0.000000 5.075166\nNd Tm Zn\n1 1 2\ndirect\n0.499999 0.500001 0.500000 Nd\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Zn\n0.749999 0.750001 0.750000 Zn\n",
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}
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}