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{
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"updated_at": "2022-09-04T14:38:06.726044Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n4.814993 0.024226 0.047645\n-0.044148 7.381088 0.010020\n-0.082511 0.007873 7.858230\nBa Ca I\n1 1 4\ndirect\n0.514447 0.003099 0.505477 Ba\n0.014616 0.502971 0.005558 Ca\n0.014209 0.726690 0.669134 I\n0.014687 0.279833 0.342349 I\n0.515040 0.742141 0.140433 I\n0.514086 0.263774 0.870784 I\n",
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{
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"structure_string": "Ba1 Ca1 Hg1\n1.0\n-0.000000 3.935268 3.935268\n3.935268 0.000000 3.935268\n3.935268 3.935268 0.000000\nBa Ca Hg\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "jvasp-64452",
"created_at": "2022-09-04T14:38:13.127758Z",
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"structure_string": "Ba4 Ca1 Ge1\n1.0\n-0.000000 5.129761 5.129761\n5.129761 0.000000 5.129761\n5.129761 5.129761 0.000000\nBa Ca Ge\n4 1 1\ndirect\n0.118921 0.627026 0.627026 Ba\n0.627026 0.627026 0.627026 Ba\n0.627026 0.118921 0.627026 Ba\n0.627026 0.627026 0.118921 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Ba4 Ca1 Ge1",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-69117",
"created_at": "2022-09-04T14:36:19.037854Z",
"updated_at": "2022-09-04T14:36:19.037878Z",
"structure_string": "Ba2 Ca1 Ge1\n1.0\n0.000000 4.204713 4.204713\n4.204713 -0.000000 4.204713\n4.204713 4.204713 0.000000\nBa Ca Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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"density": 4.326515409043883,
"density_atomic": 0.026904252039461042,
"volume": 148.67538388107258,
"volume_molar": 22.383602231971356,
"formula_full": "Ba2 Ca1 Ge1",
"formula_reduced": "Ba2CaGe",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-11430",
"created_at": "2022-09-04T14:37:15.228675Z",
"updated_at": "2022-09-04T14:37:15.228691Z",
"structure_string": "Ba4 Ca4 Ge4\n1.0\n5.074501 0.000000 0.000000\n-0.000000 8.583408 0.000000\n0.000000 0.000000 9.102159\nBa Ca Ge\n4 4 4\ndirect\n0.250000 0.027827 0.175195 Ba\n0.750000 0.972173 0.824806 Ba\n0.250000 0.527827 0.324805 Ba\n0.750000 0.472173 0.675195 Ba\n0.750000 0.858425 0.424094 Ca\n0.250000 0.641575 0.924094 Ca\n0.750000 0.358425 0.075907 Ca\n0.250000 0.141575 0.575907 Ca\n0.250000 0.283082 0.891911 Ge\n0.750000 0.216918 0.391911 Ge\n0.250000 0.783082 0.608089 Ge\n0.750000 0.716918 0.108089 Ge\n",
"nsites": 12,
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"density": 4.1891869963311885,
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"volume": 396.45830207305585,
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"formula_full": "Ba4 Ca4 Ge4",
"formula_reduced": "BaCaGe",
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"spacegroup": 62
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{
"id": "jvasp-68952",
"created_at": "2022-09-04T14:36:10.978539Z",
"updated_at": "2022-09-04T14:36:10.978553Z",
"structure_string": "Ba1 Ca2 Ga1\n1.0\n3.761145 0.000000 0.000000\n0.000000 3.761145 0.000000\n0.000000 0.000000 10.146749\nBa Ca Ga\n1 2 1\ndirect\n0.500001 0.500001 0.500000 Ba\n0.000000 0.000000 0.828617 Ca\n0.000000 0.000000 0.171383 Ca\n0.500001 0.500001 0.000000 Ga\n",
"nsites": 4,
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"formula_full": "Ba1 Ca2 Ga1",
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"spacegroup": 123
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{
"id": "jvasp-64108",
"created_at": "2022-09-04T14:36:00.334946Z",
"updated_at": "2022-09-04T14:36:00.334977Z",
"structure_string": "Ba4 Ca1 Fe1\n1.0\n-0.000000 5.137907 5.137907\n5.137907 0.000000 5.137907\n5.137907 5.137907 0.000000\nBa Ca Fe\n4 1 1\ndirect\n0.119830 0.626724 0.626724 Ba\n0.626724 0.626724 0.626724 Ba\n0.626724 0.119830 0.626724 Ba\n0.626724 0.626724 0.119830 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Fe\n",
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"volume": 271.2618457440778,
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"formula_full": "Ba4 Ca1 Fe1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-66682",
"created_at": "2022-09-04T14:35:53.844179Z",
"updated_at": "2022-09-04T14:35:53.844208Z",
"structure_string": "Ba1 Ca1 Cr1\n1.0\n0.000000 3.958063 3.958063\n3.958063 -0.000000 3.958063\n3.958063 3.958063 0.000000\nBa Ca Cr\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cr\n",
"nsites": 3,
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"formula_full": "Ba1 Ca1 Cr1",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-69238",
"created_at": "2022-09-04T14:36:18.349594Z",
"updated_at": "2022-09-04T14:36:18.349618Z",
"structure_string": "Ba1 Ca1 Cr4\n1.0\n0.000000 4.214232 4.214232\n4.214232 -0.000000 4.214232\n4.214232 4.214232 0.000000\nBa Ca Cr\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ca\n0.121704 0.626098 0.626098 Cr\n0.626098 0.626098 0.626098 Cr\n0.626098 0.121704 0.626098 Cr\n0.626098 0.626098 0.121704 Cr\n",
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"formula_full": "Ba1 Ca1 Cr4",
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"spacegroup": 216
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{
"id": "jvasp-64157",
"created_at": "2022-09-04T14:36:10.264646Z",
"updated_at": "2022-09-04T14:36:10.264670Z",
"structure_string": "Ba4 Ca1 Co1\n1.0\n0.000000 5.112449 5.112449\n5.112449 0.000000 5.112449\n5.112449 5.112449 0.000000\nBa Ca Co\n4 1 1\ndirect\n0.119468 0.626844 0.626844 Ba\n0.626844 0.626844 0.626844 Ba\n0.626844 0.119468 0.626844 Ba\n0.626844 0.626844 0.119468 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Co\n",
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},
{
"id": "jvasp-64354",
"created_at": "2022-09-04T14:36:12.757355Z",
"updated_at": "2022-09-04T14:36:12.757369Z",
"structure_string": "Ba1 Ca1 Cl1\n1.0\n-0.000000 4.112230 4.112230\n4.112230 -0.000000 4.112230\n4.112230 4.112230 -0.000000\nBa Ca Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cl\n",
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{
"id": "jvasp-66142",
"created_at": "2022-09-04T14:35:59.913331Z",
"updated_at": "2022-09-04T14:35:59.913358Z",
"structure_string": "Ba1 Ca1 Cd1\n1.0\n-0.000000 4.024586 4.024586\n4.024586 -0.000000 4.024586\n4.024586 4.024586 -0.000000\nBa Ca Cd\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cd\n",
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]
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