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{
"id": "jvasp-105571",
"created_at": "2022-09-04T14:36:44.686162Z",
"updated_at": "2022-09-04T14:36:44.686183Z",
"structure_string": "Ba2 Sr1 N2\n1.0\n3.902485 -0.000032 -0.000007\n-1.951260 3.380060 -0.000168\n-0.000114 -0.000602 10.171429\nBa Sr N\n2 1 2\ndirect\n0.666649 0.333300 0.205455 Ba\n0.333353 0.666701 0.794545 Ba\n0.000001 0.000000 0.500000 Sr\n0.666610 0.333241 0.664043 N\n0.333393 0.666760 0.335957 N\n",
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{
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"created_at": "2022-09-04T14:38:39.596991Z",
"updated_at": "2022-09-04T14:38:39.597017Z",
"structure_string": "Ba6 W2 N6\n1.0\n8.364936 -0.000067 0.000000\n-4.182427 7.244287 0.000000\n-0.000000 -0.000000 5.674192\nBa W N\n6 2 6\ndirect\n0.903432 0.643658 0.250000 Ba\n0.740226 0.096568 0.250000 Ba\n0.356341 0.259773 0.250000 Ba\n0.096568 0.356342 0.750000 Ba\n0.259774 0.903432 0.750000 Ba\n0.643659 0.740227 0.750000 Ba\n0.666667 0.333335 0.750000 W\n0.333333 0.666665 0.250000 W\n0.878166 0.567103 0.750000 N\n0.688936 0.121835 0.750000 N\n0.432898 0.311063 0.750000 N\n0.121834 0.432897 0.250000 N\n0.311064 0.878165 0.250000 N\n0.567102 0.688937 0.250000 N\n",
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"formula_full": "Ba6 W2 N6",
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{
"id": "jvasp-36686",
"created_at": "2022-09-04T14:38:03.568698Z",
"updated_at": "2022-09-04T14:38:03.568708Z",
"structure_string": "Ba4 W4 N12\n1.0\n0.000000 7.627640 -0.110562\n5.779235 0.000000 0.000000\n0.000000 -6.761468 -7.606365\nBa W N\n4 4 12\ndirect\n0.291081 0.736649 0.632526 Ba\n0.708918 0.263350 0.367474 Ba\n0.708917 0.236649 0.867473 Ba\n0.291082 0.763350 0.132526 Ba\n0.841395 0.761540 0.638797 W\n0.841395 0.738459 0.138797 W\n0.158603 0.261540 0.861202 W\n0.158604 0.238459 0.361202 W\n0.579976 0.934541 0.570551 N\n0.795320 0.748422 0.441990 N\n0.204679 0.248423 0.058009 N\n0.579977 0.565458 0.070551 N\n0.795320 0.751577 0.941990 N\n0.872897 0.435969 0.703935 N\n0.420022 0.434541 0.929448 N\n0.420022 0.065459 0.429448 N\n0.204679 0.251577 0.558009 N\n0.127102 0.564030 0.296064 N\n0.872897 0.064030 0.203935 N\n0.127101 0.935969 0.796064 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-N-W",
"density": 7.102998486112358,
"density_atomic": 0.058888733542873266,
"volume": 339.623537419755,
"volume_molar": 10.22630373875446,
"formula_full": "Ba4 W4 N12",
"formula_reduced": "BaWN3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-36700",
"created_at": "2022-09-04T14:38:02.535082Z",
"updated_at": "2022-09-04T14:38:02.535101Z",
"structure_string": "Ba2 W2 N6\n1.0\n-2.107614 -3.143709 -1.070222\n-5.535313 3.145358 1.661532\n2.118089 3.121444 -6.112624\nBa W N\n2 2 6\ndirect\n0.394243 0.686803 0.788487 Ba\n0.605756 0.313196 0.211512 Ba\n0.160498 0.877515 0.320996 W\n0.839501 0.122484 0.679003 W\n0.852942 0.403234 0.705885 N\n0.147057 0.596765 0.294114 N\n0.967723 0.058724 0.935446 N\n0.689991 0.974594 0.379983 N\n0.310008 0.025405 0.620017 N\n0.032276 0.941275 0.064553 N\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ba-N-W",
"density": 6.997218868830721,
"density_atomic": 0.05801174789962068,
"volume": 172.37887776288477,
"volume_molar": 10.380898659389262,
"formula_full": "Ba2 W2 N6",
"formula_reduced": "BaWN3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-2949",
"created_at": "2022-09-04T14:36:50.384586Z",
"updated_at": "2022-09-04T14:36:50.384606Z",
"structure_string": "Ba2 Zn1 N2\n1.0\n4.006013 0.000000 -1.214143\n-0.367983 3.989077 -1.214143\n-0.017365 -0.019040 7.158613\nBa Zn N\n2 1 2\ndirect\n0.654683 0.654684 0.309368 Ba\n0.345316 0.345317 0.690632 Ba\n0.000000 0.000000 0.000000 Zn\n0.858479 0.858480 0.716960 N\n0.141520 0.141520 0.283040 N\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
"chemical_system": "Ba-N-Zn",
"density": 5.351519899023403,
"density_atomic": 0.043778419538711394,
"volume": 114.21152368414563,
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"formula_full": "Ba2 Zn1 N2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6345197679999997,
"spacegroup": 139
},
{
"id": "jvasp-106161",
"created_at": "2022-09-04T14:35:54.859041Z",
"updated_at": "2022-09-04T14:35:54.859061Z",
"structure_string": "Ba1 Zn2 N2\n1.0\n3.647381 0.000000 -0.000004\n-1.823693 3.158726 -0.000000\n0.000000 0.000000 6.598153\nBa Zn N\n1 2 2\ndirect\n-0.000000 -0.000000 0.500000 Ba\n0.666667 0.333333 0.121301 Zn\n0.333334 0.666668 0.878699 Zn\n0.666667 0.333333 0.791466 N\n0.333334 0.666668 0.208534 N\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
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"density": 6.469305854451824,
"density_atomic": 0.06577404268875099,
"volume": 76.01783006801747,
"volume_molar": 9.155801458787233,
"formula_full": "Ba1 Zn2 N2",
"formula_reduced": "Ba(ZnN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.4164866539999998,
"spacegroup": 164
},
{
"id": "jvasp-100048",
"created_at": "2022-09-04T14:36:15.377396Z",
"updated_at": "2022-09-04T14:36:15.377415Z",
"structure_string": "Ba2 Zn4 N4\n1.0\n4.709514 -0.000000 4.027317\n4.709514 4.709514 0.000000\n0.000000 -0.000000 8.054636\nBa Zn N\n2 4 4\ndirect\n-0.000000 0.000000 0.250000 Ba\n-0.000000 0.000000 0.750000 Ba\n0.731038 0.500000 0.634482 Zn\n0.268961 0.500000 0.365520 Zn\n0.268961 0.231038 0.865520 Zn\n0.731038 0.768961 0.134481 Zn\n0.673190 0.500000 0.163405 N\n0.326809 0.500000 0.836596 N\n0.326809 0.173190 0.336596 N\n0.673190 0.826809 0.663406 N\n",
"nsites": 10,
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"elements": [
"Ba",
"Zn",
"N"
],
"chemical_system": "Ba-N-Zn",
"density": 5.505604939216977,
"density_atomic": 0.05597600460492379,
"volume": 178.64797729990852,
"volume_molar": 10.758432657893337,
"formula_full": "Ba2 Zn4 N4",
"formula_reduced": "Ba(ZnN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.415082654,
"spacegroup": 140
},
{
"id": "jvasp-2208",
"created_at": "2022-09-04T14:36:57.840417Z",
"updated_at": "2022-09-04T14:36:57.840450Z",
"structure_string": "Ba2 Zr2 N4\n1.0\n4.189436 0.000000 0.000000\n0.000000 4.189436 0.000000\n0.000000 0.000000 8.430445\nBa Zr N\n2 2 4\ndirect\n0.500000 0.000000 0.153478 Ba\n0.000000 0.500000 0.846523 Ba\n0.000000 0.500000 0.412796 Zr\n0.500000 0.000000 0.587205 Zr\n0.500000 0.000000 0.824717 N\n0.000000 0.500000 0.175284 N\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
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"elements": [
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"Zr",
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],
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"density": 5.758559627286786,
"density_atomic": 0.05406651376786247,
"volume": 147.96589316537842,
"volume_molar": 11.138392954012884,
"formula_full": "Ba2 Zr2 N4",
"formula_reduced": "BaZrN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.2138142425,
"spacegroup": 129
},
{
"id": "jvasp-114578",
"created_at": "2022-09-04T14:38:42.446843Z",
"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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"elements": [
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"O"
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"density": 4.961072269077491,
"density_atomic": 0.06448400009333183,
"volume": 62.030891294127905,
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"formula_full": "Ba1 O3",
"formula_reduced": "BaO3",
"formula_anonymous": "AB3",
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"spacegroup": 8
},
{
"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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"density": 6.046443116603892,
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"volume": 84.21628128510106,
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"formula_full": "Ba2 O2",
"formula_reduced": "BaO",
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"energy_above_hull": 0.0258500000000001,
"spacegroup": 194
},
{
"id": "jvasp-115594",
"created_at": "2022-09-04T14:38:44.293634Z",
"updated_at": "2022-09-04T14:38:44.293661Z",
"structure_string": "Ba2 O1\n1.0\n6.542760 0.285684 -1.111964\n0.159860 -4.318705 -0.169351\n-0.732836 0.140087 -4.260001\nBa O\n2 1\ndirect\n0.746528 0.041331 0.563524 Ba\n0.164613 0.541323 0.063775 Ba\n0.955586 0.041330 0.063673 O\n",
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"volume": 124.25123735365072,
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"formula_full": "Ba2 O1",
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"formula_anonymous": "AB2",
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"spacegroup": 115
},
{
"id": "jvasp-115596",
"created_at": "2022-09-04T14:38:47.303652Z",
"updated_at": "2022-09-04T14:38:47.303671Z",
"structure_string": "Ba2 O1\n1.0\n7.168259 -0.556272 -0.292917\n-0.483510 -7.200827 2.111278\n0.111950 2.988247 -3.137099\nBa O\n2 1\ndirect\n0.188124 0.593095 -0.002491 Ba\n0.735965 0.929051 0.003115 Ba\n0.081220 0.927669 -0.000021 O\n",
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"density": 4.103968792980101,
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"volume": 117.60355643193031,
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"formula_full": "Ba2 O1",
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"spacegroup": 156
}
]
}