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{
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"updated_at": "2022-09-04T14:38:42.446868Z",
"structure_string": "Ba1 O3\n1.0\n4.264211 -0.930223 0.401143\n0.819642 -3.787508 -0.452435\n-0.563454 2.574482 -3.724310\nBa O\n1 3\ndirect\n0.324432 0.326054 0.600258 Ba\n0.015515 0.119562 0.901314 O\n0.625831 0.506261 0.291101 O\n0.838944 0.542467 0.117308 O\n",
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{
"id": "jvasp-4537",
"created_at": "2022-09-04T14:37:44.229902Z",
"updated_at": "2022-09-04T14:37:44.229929Z",
"structure_string": "Ba2 O2\n1.0\n4.724370 0.000000 0.000000\n0.000000 4.724370 0.000000\n0.000000 0.000000 3.751838\nBa O\n2 2\ndirect\n0.500000 0.000000 0.300138 Ba\n0.000000 0.500000 0.699863 Ba\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "jvasp-36188",
"created_at": "2022-09-04T14:37:18.394334Z",
"updated_at": "2022-09-04T14:37:18.394362Z",
"structure_string": "Ba2 O2\n1.0\n1.910043 -3.308291 0.000000\n1.910043 3.308291 -0.000000\n-0.000000 -0.000000 6.663758\nBa O\n2 2\ndirect\n0.333332 0.666666 0.250000 Ba\n0.666666 0.333332 0.750000 Ba\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"volume": 84.21628128510106,
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"formula_full": "Ba2 O2",
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{
"id": "jvasp-37938",
"created_at": "2022-09-04T14:38:07.772789Z",
"updated_at": "2022-09-04T14:38:07.772815Z",
"structure_string": "Ba1 Nd1\n1.0\n1.955365 -3.386792 0.000000\n1.955365 3.386792 0.000000\n-0.000000 -0.000000 6.490793\nBa Nd\n1 1\ndirect\n0.333334 0.666668 0.500000 Ba\n0.666668 0.333334 0.000000 Nd\n",
"nsites": 2,
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"elements": [
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"volume": 85.96944386671737,
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"formula_full": "Ba1 Nd1",
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"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-102457",
"created_at": "2022-09-04T14:36:47.704933Z",
"updated_at": "2022-09-04T14:36:47.704957Z",
"structure_string": "Ba6 Nd2\n1.0\n8.349926 -0.000000 0.000000\n-4.174963 7.231248 0.000000\n-0.000000 -0.000000 6.658761\nBa Nd\n6 2\ndirect\n0.828429 0.171572 0.750000 Ba\n0.343144 0.171572 0.750000 Ba\n0.828429 0.656857 0.750000 Ba\n0.171572 0.828428 0.250000 Ba\n0.656857 0.828428 0.250000 Ba\n0.171572 0.343144 0.250000 Ba\n0.666667 0.333333 0.250000 Nd\n0.333334 0.666667 0.750000 Nd\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ba-Nd",
"density": 4.594504975871974,
"density_atomic": 0.01989759912609379,
"volume": 402.0585573818687,
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"formula_full": "Ba6 Nd2",
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"spacegroup": 194
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{
"id": "jvasp-110402",
"created_at": "2022-09-04T14:38:38.416344Z",
"updated_at": "2022-09-04T14:38:38.416370Z",
"structure_string": "Ba3 Nd1\n1.0\n5.297984 -0.084732 -4.747416\n-1.112579 5.180539 -4.747416\n0.069594 0.084732 7.113491\nBa Nd\n3 1\ndirect\n0.749999 0.250000 0.499999 Ba\n0.249999 0.750000 0.499999 Ba\n0.500000 0.500000 -0.000001 Ba\n0.000000 0.000000 0.000000 Nd\n",
"nsites": 4,
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"elements": [
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"density": 4.643981883890336,
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"volume": 198.88751600118482,
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"formula_full": "Ba3 Nd1",
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"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-109503",
"created_at": "2022-09-04T14:38:27.602416Z",
"updated_at": "2022-09-04T14:38:27.602436Z",
"structure_string": "Ba3 Na1\n1.0\n5.401072 -0.042741 -5.422711\n-0.951327 5.316802 -5.422711\n0.036061 0.042741 7.653501\nBa Na\n3 1\ndirect\n0.749999 0.250000 0.500000 Ba\n0.249999 0.750000 0.499999 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
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"elements": [
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"density": 3.2536811679405893,
"density_atomic": 0.018018797925851038,
"volume": 221.9903911715064,
"volume_molar": 33.42143457505682,
"formula_full": "Ba3 Na1",
"formula_reduced": "Ba3Na",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
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{
"id": "jvasp-10876",
"created_at": "2022-09-04T14:36:32.176366Z",
"updated_at": "2022-09-04T14:36:32.176392Z",
"structure_string": "Ba4 Na8\n1.0\n3.615046 -6.261444 0.000000\n3.615046 6.261444 0.000000\n0.000000 0.000000 11.676010\nBa Na\n4 8\ndirect\n0.666667 0.333334 0.560628 Ba\n0.333334 0.666667 0.060628 Ba\n0.333334 0.666667 0.439372 Ba\n0.666667 0.333334 0.939372 Ba\n0.830693 0.661385 0.250000 Na\n0.661385 0.830693 0.750000 Na\n0.169308 0.830693 0.750000 Na\n0.830693 0.169308 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.169308 0.338616 0.750000 Na\n0.338616 0.169308 0.250000 Na\n",
"nsites": 12,
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"elements": [
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"density": 2.3034259900261587,
"density_atomic": 0.02270222708247772,
"volume": 528.5825023423349,
"volume_molar": 26.52665193648809,
"formula_full": "Ba4 Na8",
"formula_reduced": "BaNa2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-100709",
"created_at": "2022-09-04T14:37:05.314493Z",
"updated_at": "2022-09-04T14:37:05.314526Z",
"structure_string": "Ba3 Na1\n1.0\n6.046798 -0.000000 0.000000\n0.000000 6.046798 0.000000\n-0.000000 -0.000000 6.046798\nBa Na\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
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"elements": [
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"density": 3.2668770340859568,
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"spacegroup": 221
},
{
"id": "jvasp-78380",
"created_at": "2022-09-04T14:38:03.722647Z",
"updated_at": "2022-09-04T14:38:03.722674Z",
"structure_string": "Ba1 N1\n1.0\n-2.851347 -2.851347 -0.000000\n-2.851347 -0.000000 -2.851347\n-0.000000 -2.851347 -2.851347\nBa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.500001 0.500001 N\n",
"nsites": 2,
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"elements": [
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"density": 5.420065486033386,
"density_atomic": 0.04313698442130297,
"volume": 46.36392707628192,
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"formula_full": "Ba1 N1",
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"spacegroup": 225
},
{
"id": "jvasp-16327",
"created_at": "2022-09-04T14:37:59.564692Z",
"updated_at": "2022-09-04T14:37:59.564711Z",
"structure_string": "Ba6 N2\n1.0\n3.800257 -6.582238 0.000000\n3.800257 6.582238 0.000000\n-0.000000 -0.000000 7.047093\nBa N\n6 2\ndirect\n0.000000 0.723818 0.750000 Ba\n0.000000 0.276182 0.250000 Ba\n0.723819 0.723819 0.250000 Ba\n0.723818 0.000000 0.750000 Ba\n0.276182 0.276182 0.750000 Ba\n0.276182 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"volume": 352.5547315600922,
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"formula_full": "Ba6 N2",
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"spacegroup": 193
},
{
"id": "jvasp-9100",
"created_at": "2022-09-04T14:37:28.166065Z",
"updated_at": "2022-09-04T14:37:28.166089Z",
"structure_string": "Ba2 N12\n1.0\n0.000000 5.490626 0.020113\n4.361468 0.000000 0.000000\n0.000000 -1.569629 -9.562635\nBa N\n2 12\ndirect\n0.169981 0.750000 0.216921 Ba\n0.830020 0.250000 0.783079 Ba\n0.707046 0.750000 0.332497 N\n0.292954 0.250000 0.667503 N\n0.859590 0.250000 0.095642 N\n0.140411 0.750000 0.904358 N\n0.647275 0.250000 0.106796 N\n0.352726 0.750000 0.893204 N\n0.436276 0.250000 0.115413 N\n0.563724 0.750000 0.884586 N\n0.224629 0.250000 0.419454 N\n0.775371 0.750000 0.580545 N\n0.258606 0.250000 0.543591 N\n0.741394 0.750000 0.456408 N\n",
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"formula_full": "Ba2 N12",
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"formula_anonymous": "AB6",
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"spacegroup": 11
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]
}