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"results": [
{
"id": "jvasp-117625",
"created_at": "2022-09-04T14:38:51.928939Z",
"updated_at": "2022-09-04T14:38:51.928967Z",
"structure_string": "Ba3 Se1\n1.0\n4.338195 0.551697 -0.371328\n0.600346 -8.014236 -4.870288\n-0.123522 -4.571102 -8.208125\nBa Se\n3 1\ndirect\n0.908198 0.734557 0.053009 Ba\n0.408192 0.069940 0.387770 Ba\n0.408190 0.394445 0.714090 Ba\n0.908176 0.917532 0.237300 Se\n",
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{
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"created_at": "2022-09-04T14:37:08.910220Z",
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"structure_string": "Rb6 Sb2\n1.0\n3.160628 -5.474368 -0.000000\n3.160628 5.474368 0.000000\n0.000000 -0.000000 11.165836\nRb Sb\n6 2\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.417553 Rb\n0.666667 0.333333 0.917553 Rb\n0.666667 0.333333 0.582447 Rb\n0.333333 0.666667 0.082447 Rb\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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{
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"structure_string": "Sr3 Ca1\n1.0\n5.618847 -0.000000 3.244043\n1.872949 5.297500 3.244043\n-0.000000 -0.000000 6.488086\nSr Ca\n3 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"density": 2.604762204653316,
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"volume": 193.1233426448705,
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"formula_full": "Sr3 Ca1",
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"spacegroup": 225
},
{
"id": "jvasp-64310",
"created_at": "2022-09-04T14:35:40.932487Z",
"updated_at": "2022-09-04T14:35:40.932515Z",
"structure_string": "Ba1 Y1 Br1\n1.0\n0.000000 4.167884 4.167884\n4.167884 0.000000 4.167884\n4.167884 4.167884 -0.000000\nBa Y Br\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.5106524847721747,
"density_atomic": 0.020717835925385553,
"volume": 144.80276853260054,
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"formula_full": "Ba1 Y1 Br1",
"formula_reduced": "BaYBr",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-108892",
"created_at": "2022-09-04T14:38:02.287841Z",
"updated_at": "2022-09-04T14:38:02.287872Z",
"structure_string": "Sr2 I4\n1.0\n7.669813 0.000000 0.000000\n0.000000 7.669813 0.000000\n-0.000000 -0.000000 4.923060\nSr I\n2 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.300969 0.300969 -0.000000 I\n0.699031 0.699031 -0.000000 I\n0.199031 0.800969 0.500000 I\n0.800969 0.199031 0.500000 I\n",
"nsites": 6,
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"elements": [
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"density": 3.915387439366081,
"density_atomic": 0.020717939988871687,
"volume": 289.60408241469975,
"volume_molar": 29.067275816199377,
"formula_full": "Sr2 I4",
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"spacegroup": 136
},
{
"id": "jvasp-52288",
"created_at": "2022-09-04T14:37:01.517260Z",
"updated_at": "2022-09-04T14:37:01.517283Z",
"structure_string": "Ba2 Ca1 I6\n1.0\n8.420333 -0.000000 -0.000930\n-4.210166 7.292286 0.000466\n0.000223 -0.000000 7.073500\nBa Ca I\n2 1 6\ndirect\n0.333299 0.666670 0.500006 Ba\n0.666629 0.333331 0.500005 Ba\n-0.000009 0.000000 0.000012 Ca\n0.999968 0.681674 0.766852 I\n0.999969 0.318287 0.233195 I\n0.318295 0.318327 0.766852 I\n0.681682 0.681713 0.233195 I\n0.318357 0.000000 0.233087 I\n0.681707 0.000000 0.766796 I\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ba-Ca-I",
"density": 4.114320763480624,
"density_atomic": 0.020721213714747097,
"volume": 434.33749219017915,
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"formula_full": "Ba2 Ca1 I6",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-105689",
"created_at": "2022-09-04T14:36:03.628344Z",
"updated_at": "2022-09-04T14:36:03.628362Z",
"structure_string": "Rb3 Sc1 I6\n1.0\n7.623026 -0.000000 4.401156\n2.541009 7.187058 4.401156\n0.000000 0.000000 8.802312\nRb Sc I\n3 1 6\ndirect\n0.750000 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 Sc\n0.770041 0.229960 0.229960 I\n0.229960 0.229960 0.770040 I\n0.229960 0.770040 0.770040 I\n0.229960 0.770040 0.229960 I\n0.770041 0.229960 0.770040 I\n0.770041 0.770040 0.229960 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.659482438821617,
"density_atomic": 0.020735986008281578,
"volume": 482.2534118226247,
"volume_molar": 29.041979279860943,
"formula_full": "Rb3 Sc1 I6",
"formula_reduced": "Rb3ScI6",
"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-37903",
"created_at": "2022-09-04T14:37:53.369000Z",
"updated_at": "2022-09-04T14:37:53.369028Z",
"structure_string": "Ba3 Er1\n1.0\n-2.916987 2.916987 5.664191\n2.916987 -2.916987 5.664191\n2.916987 2.916987 -5.664191\nBa Er\n3 1\ndirect\n0.750000 0.250000 0.500002 Ba\n0.250000 0.750000 0.500002 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
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"volume": 192.78217164472974,
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"formula_full": "Ba3 Er1",
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"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-64361",
"created_at": "2022-09-04T14:36:14.708245Z",
"updated_at": "2022-09-04T14:36:14.708256Z",
"structure_string": "Ba4 Sr1 Mn1\n1.0\n0.000000 5.248237 5.248237\n5.248237 -0.000000 5.248237\n5.248237 5.248237 -0.000000\nBa Sr Mn\n4 1 1\ndirect\n0.130537 0.623155 0.623155 Ba\n0.623155 0.623155 0.623155 Ba\n0.623155 0.130537 0.623155 Ba\n0.623155 0.623155 0.130537 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Mn\n",
"nsites": 6,
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],
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"density": 3.9737523961938135,
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"volume": 289.114791771364,
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"formula_full": "Ba4 Sr1 Mn1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-38328",
"created_at": "2022-09-04T14:37:55.581636Z",
"updated_at": "2022-09-04T14:37:55.581664Z",
"structure_string": "Rb1 Ca3\n1.0\n5.774669 -0.000000 0.000000\n0.000000 5.774669 -0.000000\n0.000000 -0.000000 5.774669\nRb Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"spacegroup": 221
},
{
"id": "jvasp-121145",
"created_at": "2022-09-04T14:38:55.188002Z",
"updated_at": "2022-09-04T14:38:55.188030Z",
"structure_string": "Ti1 I3\n1.0\n7.427062 0.000000 0.000000\n-3.713531 6.432024 -0.000000\n0.000000 -0.000000 4.030824\nTi I\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.343291 0.000000 0.000000 I\n1.000000 0.343291 0.000000 I\n0.656708 0.656708 0.000000 I\n",
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"spacegroup": 189
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{
"id": "jvasp-109257",
"created_at": "2022-09-04T14:38:18.946327Z",
"updated_at": "2022-09-04T14:38:18.946347Z",
"structure_string": "Rb3 As1 I6\n1.0\n7.618055 -0.000000 4.398286\n2.539352 7.182371 4.398286\n-0.000000 -0.000000 8.796573\nRb As I\n3 1 6\ndirect\n0.750000 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 As\n0.769564 0.230436 0.230436 I\n0.230436 0.230436 0.769564 I\n0.230436 0.769564 0.769564 I\n0.230436 0.769564 0.230437 I\n0.769564 0.230436 0.769564 I\n0.769564 0.769564 0.230437 I\n",
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"formula_full": "Rb3 As1 I6",
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}