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{
"id": "jvasp-91883",
"created_at": "2022-09-04T14:35:42.066761Z",
"updated_at": "2022-09-04T14:35:42.066798Z",
"structure_string": "Mg7 Cu1\n1.0\n6.222183 0.000000 -0.000000\n-3.111092 5.388569 0.000000\n0.000000 0.000000 4.949570\nMg Cu\n7 1\ndirect\n0.165710 0.832854 0.250000 Mg\n0.667146 0.334291 0.250000 Mg\n0.667146 0.832854 0.250000 Mg\n0.327437 0.172563 0.750000 Mg\n0.327438 0.654876 0.750000 Mg\n0.845124 0.172563 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Cu\n",
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{
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"structure_string": "Cd1 F2\n1.0\n3.333099 0.000000 1.924366\n1.111033 3.142476 1.924366\n0.000000 0.000000 3.848731\nCd F\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.750001 0.750001 F\n0.250000 0.250000 0.250000 F\n",
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{
"id": "jvasp-65635",
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"structure_string": "Ba2 Mg1 Ga1\n1.0\n0.000000 4.187741 4.187741\n4.187741 0.000000 4.187741\n4.187741 4.187741 -0.000000\nBa Mg Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
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},
{
"id": "jvasp-94732",
"created_at": "2022-09-04T14:35:43.584720Z",
"updated_at": "2022-09-04T14:35:43.584740Z",
"structure_string": "Ca1 Mg6 V1\n1.0\n6.705870 -1.796059 0.000000\n-4.908367 8.501539 0.000000\n0.000000 0.000000 3.862926\nCa Mg V\n1 6 1\ndirect\n0.249970 0.374984 0.250000 Ca\n0.750081 0.375049 0.250000 Mg\n0.750080 0.875032 0.250000 Mg\n0.250056 0.099333 0.750001 Mg\n0.250056 0.650724 0.750001 Mg\n0.698535 0.099267 0.750001 Mg\n0.801336 0.650669 0.750001 Mg\n0.249884 0.874941 0.250000 V\n",
"nsites": 8,
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"elements": [
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"density": 2.1125534922538014,
"density_atomic": 0.042971066429199796,
"volume": 186.17178173087697,
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"formula_full": "Ca1 Mg6 V1",
"formula_reduced": "CaMg6V",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-64427",
"created_at": "2022-09-04T14:35:42.067231Z",
"updated_at": "2022-09-04T14:35:42.067256Z",
"structure_string": "Ba4 Mg1 Bi1\n1.0\n0.000000 5.111267 5.111267\n5.111267 -0.000000 5.111267\n5.111267 5.111267 0.000000\nBa Mg Bi\n4 1 1\ndirect\n0.129284 0.623572 0.623572 Ba\n0.623572 0.623572 0.623572 Ba\n0.623572 0.129284 0.623572 Ba\n0.623572 0.623572 0.129284 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.022466506757069536,
"volume": 267.0642154064285,
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-96987",
"created_at": "2022-09-04T14:35:45.693751Z",
"updated_at": "2022-09-04T14:35:45.693782Z",
"structure_string": "K4 Cd4 Cl12\n1.0\n4.022288 -0.000000 0.000000\n-0.000000 8.735516 0.000000\n0.000000 0.000000 14.543784\nK Cd Cl\n4 4 12\ndirect\n0.750000 0.576439 0.176692 K\n0.250000 0.423562 0.823307 K\n0.750000 0.076439 0.323307 K\n0.250000 0.923562 0.676692 K\n0.250000 0.172238 0.056820 Cd\n0.250000 0.672238 0.443180 Cd\n0.750000 0.327762 0.556820 Cd\n0.750000 0.827763 0.943180 Cd\n0.750000 0.202593 0.714100 Cl\n0.250000 0.797408 0.285900 Cl\n0.750000 0.476533 0.395295 Cl\n0.750000 0.338352 0.989677 Cl\n0.250000 0.661648 0.010323 Cl\n0.750000 0.838352 0.510323 Cl\n0.250000 0.161648 0.489677 Cl\n0.250000 0.023467 0.895295 Cl\n0.750000 0.976533 0.104705 Cl\n0.250000 0.523468 0.604705 Cl\n0.250000 0.297408 0.214100 Cl\n0.750000 0.702593 0.785899 Cl\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.351721330365504,
"density_atomic": 0.03913729924680714,
"volume": 511.02146507034774,
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"formula_full": "K4 Cd4 Cl12",
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"formula_anonymous": "ABC3",
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{
"id": "jvasp-105684",
"created_at": "2022-09-04T14:35:43.910691Z",
"updated_at": "2022-09-04T14:35:43.910714Z",
"structure_string": "Rb2 Na1 Sb1 I6\n1.0\n7.415985 0.000000 4.281621\n2.471995 6.991859 4.281621\n0.000000 0.000000 8.563243\nRb Na Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.751951 0.248049 0.248049 I\n0.248049 0.248049 0.751950 I\n0.248049 0.751951 0.751951 I\n0.248049 0.751951 0.248049 I\n0.751951 0.248049 0.751950 I\n0.751951 0.751951 0.248049 I\n",
"nsites": 10,
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"I"
],
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"density": 4.028192955335747,
"density_atomic": 0.022521651166227185,
"volume": 444.01717823405903,
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"formula_full": "Rb2 Na1 Sb1 I6",
"formula_reduced": "Rb2NaSbI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-1390",
"created_at": "2022-09-04T14:35:42.788549Z",
"updated_at": "2022-09-04T14:35:42.788584Z",
"structure_string": "Sr1 O1\n1.0\n3.168679 0.000000 1.829438\n1.056226 2.987459 1.829438\n0.000000 0.000000 3.658876\nSr O\n1 1\ndirect\n0.500001 0.500000 0.500001 Sr\n0.000000 0.000000 0.000000 O\n",
"nsites": 2,
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"elements": [
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"chemical_system": "O-Sr",
"density": 4.967779144459423,
"density_atomic": 0.057743367135624384,
"volume": 34.63601274415661,
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"formula_full": "Sr1 O1",
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"spacegroup": 225
},
{
"id": "jvasp-18841",
"created_at": "2022-09-04T14:35:45.681969Z",
"updated_at": "2022-09-04T14:35:45.681981Z",
"structure_string": "Sr3 In1\n1.0\n5.222009 -0.000000 3.014928\n1.740670 4.923358 3.014928\n0.000000 -0.000000 6.029857\nSr In\n3 1\ndirect\n0.750000 0.750000 0.750001 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"density": 4.0454304567054855,
"density_atomic": 0.025802034170367947,
"volume": 155.02653680668925,
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},
{
"id": "jvasp-88080",
"created_at": "2022-09-04T14:35:44.842419Z",
"updated_at": "2022-09-04T14:35:44.842451Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
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],
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"volume": 742.0527207672881,
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"formula_full": "Ba8 Br12 O2",
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{
"id": "jvasp-91949",
"created_at": "2022-09-04T14:35:42.896315Z",
"updated_at": "2022-09-04T14:35:42.896335Z",
"structure_string": "Ce1 Mg6 Al1\n1.0\n7.047364 0.547824 0.000000\n-3.049254 5.281462 0.000000\n0.000000 0.000000 4.934197\nCe Mg Al\n1 6 1\ndirect\n0.114484 0.807240 0.250000 Ce\n0.631771 0.309769 0.250000 Mg\n0.631771 0.822000 0.250000 Mg\n0.348880 0.169566 0.750000 Mg\n0.348880 0.679315 0.750000 Mg\n0.912997 0.206499 0.750000 Mg\n0.791834 0.645917 0.750000 Mg\n0.219382 0.359690 0.250000 Al\n",
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{
"id": "jvasp-94794",
"created_at": "2022-09-04T14:35:41.626238Z",
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"structure_string": "Mg7 V1\n1.0\n-4.358589 -4.358589 0.000000\n-4.358589 0.000000 -4.358589\n0.000000 -4.358589 -4.358589\nMg V\n7 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n",
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