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{
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{
"id": "jvasp-3915",
"created_at": "2022-09-04T14:35:41.667613Z",
"updated_at": "2022-09-04T14:35:41.667637Z",
"structure_string": "Nd2 Br6\n1.0\n4.126670 -0.000000 0.000000\n-2.063335 6.342270 0.000000\n0.000000 0.000000 9.192225\nNd Br\n2 6\ndirect\n0.743326 0.486652 0.250000 Nd\n0.256675 0.513348 0.750000 Nd\n0.355531 0.711059 0.435219 Br\n0.644470 0.288941 0.564780 Br\n0.919976 0.839949 0.750000 Br\n0.080025 0.160051 0.250000 Br\n0.355531 0.711059 0.064780 Br\n0.644470 0.288941 0.935219 Br\n",
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{
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"updated_at": "2022-09-04T14:35:41.879884Z",
"structure_string": "K1 Mg6 Cr1\n1.0\n7.623576 -2.042595 0.000000\n-5.580727 9.666102 0.000000\n0.000000 0.000000 3.121073\nK Mg Cr\n1 6 1\ndirect\n0.249971 0.374985 0.250000 K\n0.750085 0.375062 0.250000 Mg\n0.750085 0.875021 0.250000 Mg\n0.250070 0.074857 0.749999 Mg\n0.250069 0.675212 0.749999 Mg\n0.649567 0.074784 0.749999 Mg\n0.850270 0.675136 0.749999 Mg\n0.249882 0.874941 0.250000 Cr\n",
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{
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"created_at": "2022-09-04T14:35:41.216418Z",
"updated_at": "2022-09-04T14:35:41.216451Z",
"structure_string": "Li1 Sb1 F6\n1.0\n4.509030 0.056403 3.028820\n1.643489 4.199223 3.028820\n0.081545 0.056403 5.431247\nLi Sb F\n1 1 6\ndirect\n0.500000 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Sb\n0.623259 0.891282 0.243011 F\n0.891283 0.243009 0.623259 F\n0.756990 0.376741 0.108717 F\n0.243010 0.623257 0.891285 F\n0.108717 0.756989 0.376742 F\n0.376741 0.108716 0.756991 F\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "F-Li-Sb",
"density": 3.9971566651595967,
"density_atomic": 0.07934830218564845,
"volume": 100.82131286543068,
"volume_molar": 7.5895017210452815,
"formula_full": "Li1 Sb1 F6",
"formula_reduced": "LiSbF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-105667",
"created_at": "2022-09-04T14:35:41.330637Z",
"updated_at": "2022-09-04T14:35:41.330656Z",
"structure_string": "Rb2 Y1 Ag1 Br6\n1.0\n6.823934 0.000000 3.939800\n2.274644 6.433666 3.939800\n-0.000000 -0.000000 7.879600\nRb Y Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748186 0.251814 0.251814 Br\n0.251813 0.251814 0.748187 Br\n0.251813 0.748187 0.748187 Br\n0.251813 0.748187 0.251814 Br\n0.748186 0.251814 0.748187 Br\n0.748185 0.748187 0.251814 Br\n",
"nsites": 10,
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"elements": [
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"Y",
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"Br"
],
"chemical_system": "Ag-Br-Rb-Y",
"density": 4.066338518623428,
"density_atomic": 0.028906965206048317,
"volume": 345.93738667204195,
"volume_molar": 20.832836366855844,
"formula_full": "Rb2 Y1 Ag1 Br6",
"formula_reduced": "Rb2YAgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-14840",
"created_at": "2022-09-04T14:35:41.480343Z",
"updated_at": "2022-09-04T14:35:41.480364Z",
"structure_string": "Mg2\n1.0\n1.589411 -2.752940 -0.000000\n1.589411 2.752940 0.000000\n0.000000 0.000000 5.170851\nMg\n2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Mg",
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"density_atomic": 0.04419824408268074,
"volume": 45.250666435043016,
"volume_molar": 13.625294137781822,
"formula_full": "Mg2",
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"spacegroup": 194
},
{
"id": "jvasp-64655",
"created_at": "2022-09-04T14:35:41.499324Z",
"updated_at": "2022-09-04T14:35:41.499350Z",
"structure_string": "Ba4 Cu1 Hg1\n1.0\n-0.000000 5.005448 5.005448\n5.005448 0.000000 5.005448\n5.005448 5.005448 0.000000\nBa Cu Hg\n4 1 1\ndirect\n0.124920 0.625027 0.625027 Ba\n0.625027 0.625027 0.625027 Ba\n0.625027 0.124920 0.625027 Ba\n0.625027 0.625027 0.124920 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Hg\n",
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"volume": 250.81809074452102,
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"formula_full": "Ba4 Cu1 Hg1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-69272",
"created_at": "2022-09-04T14:35:41.598843Z",
"updated_at": "2022-09-04T14:35:41.598866Z",
"structure_string": "Ba2 Mg1 Sn1\n1.0\n0.000000 4.254230 4.254230\n4.254230 0.000000 4.254230\n4.254230 4.254230 0.000000\nBa Mg Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n",
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"elements": [
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"volume": 153.9901326703239,
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"spacegroup": 225
},
{
"id": "jvasp-107921",
"created_at": "2022-09-04T14:35:41.297999Z",
"updated_at": "2022-09-04T14:35:41.298027Z",
"structure_string": "Er1 Tm1 Hg2\n1.0\n4.485163 -0.000000 2.589510\n1.495054 4.228653 2.589510\n-0.000000 -0.000000 5.179021\nEr Tm Hg\n1 1 2\ndirect\n0.499999 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Hg\n0.749999 0.750000 0.750001 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 12.465465492500108,
"density_atomic": 0.04072227569032542,
"volume": 98.22633760495607,
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"formula_full": "Er1 Tm1 Hg2",
"formula_reduced": "ErTmHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-61646",
"created_at": "2022-09-04T14:35:41.293429Z",
"updated_at": "2022-09-04T14:35:41.293456Z",
"structure_string": "K3 Al1 F6\n1.0\n0.000000 4.297608 4.297608\n4.297608 -0.000000 4.297608\n4.297608 4.297608 -0.000000\nK Al F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Al\n0.287435 0.712565 0.712565 F\n0.712565 0.287435 0.287435 F\n0.712565 0.287435 0.712565 F\n0.287435 0.712565 0.287435 F\n0.287435 0.287435 0.712565 F\n0.712565 0.712565 0.287435 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.7015149935959455,
"density_atomic": 0.06299261043748008,
"volume": 158.7487791115588,
"volume_molar": 9.56007493287955,
"formula_full": "K3 Al1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-86695",
"created_at": "2022-09-04T14:35:41.048650Z",
"updated_at": "2022-09-04T14:35:41.048673Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368097 0.039047 1.932409\n2.754388 5.741736 1.932409\n-0.037039 -0.023470 9.834079\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397295 0.397295 0.829109 Rb\n0.602705 0.602706 0.170891 Rb\n0.866074 0.866075 0.400908 Hg\n0.133926 0.133926 0.599092 Hg\n0.000000 0.000000 0.000000 Pd\n0.085111 0.085111 0.305976 Cl\n0.106719 0.623961 0.134386 Cl\n0.647880 0.647881 0.503489 Cl\n0.376039 0.893282 0.865614 Cl\n0.352119 0.352120 0.496511 Cl\n0.623961 0.106720 0.134386 Cl\n0.893281 0.376040 0.865614 Cl\n0.914889 0.914890 0.694024 Cl\n",
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"elements": [
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"formula_full": "Rb2 Hg2 Pd1 Cl8",
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"spacegroup": 12
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{
"id": "jvasp-91865",
"created_at": "2022-09-04T14:35:41.769387Z",
"updated_at": "2022-09-04T14:35:41.769416Z",
"structure_string": "Mg7 Ga1\n1.0\n6.271087 0.000000 0.000000\n-3.135543 5.430920 0.000000\n-0.000000 0.000000 5.116690\nMg Ga\n7 1\ndirect\n0.165604 0.832801 0.250000 Mg\n0.667199 0.334397 0.250000 Mg\n0.667199 0.832801 0.250000 Mg\n0.331428 0.168572 0.750000 Mg\n0.331428 0.662857 0.750000 Mg\n0.837143 0.168572 0.750000 Mg\n0.833334 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Ga\n",
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"volume": 174.2630604427136,
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"formula_full": "Mg7 Ga1",
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"spacegroup": 187
},
{
"id": "jvasp-65733",
"created_at": "2022-09-04T14:35:42.647082Z",
"updated_at": "2022-09-04T14:35:42.647109Z",
"structure_string": "Ba1 Ca1 Mg2\n1.0\n5.919570 -0.000000 -0.000000\n0.000000 5.919570 0.000000\n-0.000000 0.000000 4.043095\nBa Ca Mg\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Ba\n0.000000 0.000000 0.499999 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n",
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}
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}