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{
"id": "jvasp-105258",
"created_at": "2022-09-04T14:36:56.643974Z",
"updated_at": "2022-09-04T14:36:56.643999Z",
"structure_string": "Sr6 Sm2\n1.0\n8.030660 -0.000000 0.000000\n-4.015330 6.954756 0.000000\n-0.000000 -0.000000 6.487628\nSr Sm\n6 2\ndirect\n0.171634 0.343268 0.250000 Sr\n0.656733 0.828367 0.250000 Sr\n0.171634 0.828367 0.250000 Sr\n0.828366 0.656733 0.750000 Sr\n0.343268 0.171634 0.750000 Sr\n0.828366 0.171634 0.750000 Sr\n0.333334 0.666667 0.750000 Sm\n0.666667 0.333334 0.250000 Sm\n",
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{
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"structure_string": "Ba2 Cd1\n1.0\n4.111760 -0.000000 -1.112516\n-0.301013 4.100727 -1.112516\n-0.022473 -0.024183 8.071545\nBa Cd\n2 1\ndirect\n0.632597 0.632597 0.265193 Ba\n0.367405 0.367404 0.734806 Ba\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Ba4 Na1 Sb1\n1.0\n-0.000000 5.140743 5.140743\n5.140743 -0.000000 5.140743\n5.140743 5.140743 0.000000\nBa Na Sb\n4 1 1\ndirect\n0.118590 0.627136 0.627136 Ba\n0.627136 0.627136 0.627136 Ba\n0.627136 0.118590 0.627136 Ba\n0.627136 0.627136 0.118590 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.241671619539484,
"density_atomic": 0.022082262909518403,
"volume": 271.7112836028115,
"volume_molar": 27.271393265606843,
"formula_full": "Ba4 Na1 Sb1",
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"spacegroup": 216
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{
"id": "jvasp-64459",
"created_at": "2022-09-04T14:35:52.114405Z",
"updated_at": "2022-09-04T14:35:52.114430Z",
"structure_string": "Ba4 Cr1 Te1\n1.0\n0.000000 5.140047 5.140047\n5.140047 -0.000000 5.140047\n5.140047 5.140047 0.000000\nBa Cr Te\n4 1 1\ndirect\n0.125108 0.624964 0.624964 Ba\n0.624964 0.624964 0.624964 Ba\n0.624964 0.125108 0.624964 Ba\n0.624964 0.624964 0.125108 Ba\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.456441649303755,
"density_atomic": 0.022091234424480397,
"volume": 271.6009383953258,
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"formula_full": "Ba4 Cr1 Te1",
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},
{
"id": "jvasp-117787",
"created_at": "2022-09-04T14:38:49.673679Z",
"updated_at": "2022-09-04T14:38:49.673715Z",
"structure_string": "I2 Br1\n1.0\n5.703309 0.000000 -0.000399\n0.000000 3.886129 0.000000\n-0.000580 0.000000 6.120553\nI Br\n2 1\ndirect\n-0.033381 0.000000 -0.033331 I\n-0.033250 0.000000 0.466683 I\n0.466631 0.000000 -0.033352 Br\n",
"nsites": 3,
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"elements": [
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"density": 4.084955874508625,
"density_atomic": 0.02211497637746484,
"volume": 135.65467802430032,
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"formula_full": "I2 Br1",
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"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"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",
"nsites": 6,
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"elements": [
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"volume": 271.2618457440778,
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"formula_full": "Ba4 Ca1 Fe1",
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{
"id": "jvasp-36914",
"created_at": "2022-09-04T14:37:59.223572Z",
"updated_at": "2022-09-04T14:37:59.223589Z",
"structure_string": "Rb1 Ca1 I3\n1.0\n6.091662 0.000151 0.005232\n-0.001423 6.091045 0.002334\n-0.005044 -0.003444 6.091051\nRb Ca I\n1 1 3\ndirect\n0.001490 0.001653 0.998065 Rb\n0.513583 0.499804 0.497891 Ca\n0.515492 -0.000272 0.498062 I\n0.013941 0.499418 0.498050 I\n0.515499 0.499398 0.997929 I\n",
"nsites": 5,
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"volume": 226.0061450282662,
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"formula_full": "Rb1 Ca1 I3",
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"spacegroup": 99
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{
"id": "jvasp-36453",
"created_at": "2022-09-04T14:37:18.631490Z",
"updated_at": "2022-09-04T14:37:18.631516Z",
"structure_string": "Sr3 Sb1 N1\n1.0\n6.091065 0.000000 -0.000000\n0.000000 6.091065 0.000000\n-0.000000 0.000000 6.091065\nSr Sb N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"density": 2.9291106622392724,
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"volume": 225.98504620299877,
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"spacegroup": 221
},
{
"id": "jvasp-66102",
"created_at": "2022-09-04T14:35:50.861784Z",
"updated_at": "2022-09-04T14:35:50.861810Z",
"structure_string": "Ba1 Na1 Y1\n1.0\n-0.000000 4.077554 4.077554\n4.077554 -0.000000 4.077554\n4.077554 4.077554 0.000000\nBa Na Y\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Y\n",
"nsites": 3,
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"formula_full": "Ba1 Na1 Y1",
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},
{
"id": "jvasp-66437",
"created_at": "2022-09-04T14:36:16.120908Z",
"updated_at": "2022-09-04T14:36:16.120934Z",
"structure_string": "Ba1 Bi1 Br1\n1.0\n0.000000 4.077394 4.077394\n4.077394 -0.000000 4.077394\n4.077394 4.077394 0.000000\nBa Bi Br\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Br\n",
"nsites": 3,
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"elements": [
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"volume": 135.57450710366135,
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},
{
"id": "jvasp-66686",
"created_at": "2022-09-04T14:36:11.810191Z",
"updated_at": "2022-09-04T14:36:11.810218Z",
"structure_string": "K1 Ba1 Bi1\n1.0\n0.000000 4.077206 4.077206\n4.077206 0.000000 4.077206\n4.077206 4.077206 0.000000\nK Ba Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 3,
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{
"id": "jvasp-36484",
"created_at": "2022-09-04T14:37:34.106865Z",
"updated_at": "2022-09-04T14:37:34.106882Z",
"structure_string": "Sr3 Sb2\n1.0\n6.090324 -0.000000 -0.000000\n0.000000 6.090324 -0.000000\n0.000000 -0.000000 6.090324\nSr Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
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}