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{
"id": "jvasp-64539",
"created_at": "2022-09-04T14:38:17.826174Z",
"updated_at": "2022-09-04T14:38:17.826196Z",
"structure_string": "Ba4 Mg1 Si1\n1.0\n0.000000 5.014834 5.014834\n5.014834 -0.000000 5.014834\n5.014834 5.014834 -0.000000\nBa Mg Si\n4 1 1\ndirect\n0.120884 0.626372 0.626372 Ba\n0.626372 0.626372 0.626372 Ba\n0.626372 0.120884 0.626372 Ba\n0.626372 0.626372 0.120884 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Rb2 Na1 Mn1 F6\n1.0\n5.152106 0.000000 -2.878690\n-1.608441 4.894601 -2.878690\n-0.005273 -0.007283 6.040372\nRb Na Mn F\n2 1 1 6\ndirect\n0.750001 0.250000 0.500000 Rb\n0.250001 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n0.758764 0.758763 0.517526 F\n0.241238 0.241237 0.482475 F\n0.773821 0.773821 0.000000 F\n0.226180 0.773821 0.000000 F\n0.226180 0.226179 0.000000 F\n0.773821 0.226179 0.000000 F\n",
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{
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"updated_at": "2022-09-04T14:35:51.739887Z",
"structure_string": "Ba4 Li1 Se1\n1.0\n-0.000000 5.106189 5.106189\n5.106189 -0.000000 5.106189\n5.106189 5.106189 -0.000000\nBa Li Se\n4 1 1\ndirect\n0.120046 0.626651 0.626651 Ba\n0.626651 0.626651 0.626651 Ba\n0.626651 0.120046 0.626651 Ba\n0.626651 0.626651 0.120046 Ba\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Se\n",
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"elements": [
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"volume": 266.269027907986,
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"formula_full": "Ba4 Li1 Se1",
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"spacegroup": 216
},
{
"id": "jvasp-10475",
"created_at": "2022-09-04T14:37:08.053580Z",
"updated_at": "2022-09-04T14:37:08.053600Z",
"structure_string": "K4 Nb2 Cu2 Se8\n1.0\n5.603387 0.000000 1.346528\n2.801693 6.717563 0.673265\n0.016425 -0.000000 12.263762\nK Nb Cu Se\n4 2 2 8\ndirect\n0.804821 0.750000 0.390357 K\n0.445179 0.750000 0.109643 K\n0.195180 0.250000 0.609643 K\n0.554822 0.250000 0.890357 K\n0.625001 0.750000 0.750000 Nb\n0.375000 0.250000 0.250000 Nb\n0.875001 0.250000 0.250000 Cu\n0.125001 0.750000 0.750000 Cu\n0.455343 0.460789 0.366604 Se\n0.178053 0.039211 0.366604 Se\n0.544658 0.539210 0.633395 Se\n0.217264 0.960789 0.866604 Se\n0.916133 0.539210 0.866604 Se\n0.821948 0.960789 0.633395 Se\n0.083868 0.460789 0.133395 Se\n0.782737 0.039211 0.133396 Se\n",
"nsites": 16,
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"elements": [
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"Se"
],
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"volume": 461.4729849405348,
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"formula_full": "K4 Nb2 Cu2 Se8",
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{
"id": "jvasp-114642",
"created_at": "2022-09-04T14:38:42.732335Z",
"updated_at": "2022-09-04T14:38:42.732361Z",
"structure_string": "Be1 Sb1 P1\n1.0\n2.920203 0.000000 -0.000000\n-0.000000 2.920203 0.000000\n0.000000 0.000000 7.949787\nBe Sb P\n1 1 1\ndirect\n0.000000 0.000000 0.394470 Be\n0.000000 0.000000 0.094440 Sb\n0.000000 0.000000 0.652174 P\n",
"nsites": 3,
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"elements": [
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"volume": 67.792488835887,
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},
{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
"updated_at": "2022-09-04T14:38:27.465775Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10399423219383502,
"volume": 269.24570150977945,
"volume_molar": 5.7908411197029865,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-40727",
"created_at": "2022-09-04T14:37:27.438910Z",
"updated_at": "2022-09-04T14:37:27.438938Z",
"structure_string": "Mn2 O2 F2\n1.0\n3.764845 0.003004 -0.016820\n-0.004846 4.302273 -0.077983\n-1.858429 -2.060862 4.699768\nMn O F\n2 2 2\ndirect\n0.866635 0.616980 0.233365 Mn\n0.133366 0.383019 0.766636 Mn\n0.337451 0.587890 0.174964 O\n0.662549 0.412110 0.825037 O\n0.922650 0.172637 0.345001 F\n0.077350 0.827362 0.655000 F\n",
"nsites": 6,
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"elements": [
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"F"
],
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"density_atomic": 0.07959166784247904,
"volume": 75.38477534953385,
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"formula_full": "Mn2 O2 F2",
"formula_reduced": "MnOF",
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"spacegroup": 74
},
{
"id": "jvasp-18425",
"created_at": "2022-09-04T14:36:35.062676Z",
"updated_at": "2022-09-04T14:36:35.062696Z",
"structure_string": "Li1 Ti1 O2\n1.0\n2.841949 0.032856 4.392832\n1.321616 2.516164 4.392832\n0.053667 0.032856 5.231708\nLi Ti O\n1 1 2\ndirect\n0.500002 0.500002 0.499997 Li\n0.000000 0.000000 0.000000 Ti\n0.253393 0.253391 0.253391 O\n0.746612 0.746609 0.746605 O\n",
"nsites": 4,
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],
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"volume": 36.378900951705404,
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},
{
"id": "jvasp-117413",
"created_at": "2022-09-04T14:38:26.453387Z",
"updated_at": "2022-09-04T14:38:26.453407Z",
"structure_string": "Mn4 O2 F8\n1.0\n4.907713 0.102273 0.000000\n-4.046537 2.778784 0.000000\n-0.000000 -0.000000 12.041278\nMn O F\n4 2 8\ndirect\n0.928103 0.071894 0.195989 Mn\n0.742492 0.257505 0.907933 Mn\n0.257505 0.742492 0.407933 Mn\n0.071894 0.928103 0.695989 Mn\n0.667189 0.332808 0.763404 O\n0.332807 0.667190 0.263403 O\n0.820921 0.179076 0.051646 F\n0.882307 0.117691 0.446299 F\n0.546015 0.453983 0.145101 F\n0.629699 0.370298 0.366952 F\n0.370297 0.629700 0.866952 F\n0.453982 0.546015 0.645101 F\n0.179076 0.820921 0.551646 F\n0.117690 0.882307 0.946300 F\n",
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"volume": 169.1959207031227,
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"formula_full": "Mn4 O2 F8",
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"spacegroup": 36
},
{
"id": "jvasp-102416",
"created_at": "2022-09-04T14:36:47.280964Z",
"updated_at": "2022-09-04T14:36:47.280987Z",
"structure_string": "Rb2 Na1 Nd1 I6\n1.0\n7.508271 -0.000000 4.334902\n2.502757 7.078866 4.334902\n-0.000000 -0.000000 8.669805\nRb Na Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Nd\n0.748807 0.251193 0.251193 I\n0.251193 0.251193 0.748806 I\n0.251193 0.748807 0.748806 I\n0.251193 0.748807 0.251192 I\n0.748807 0.251193 0.748806 I\n0.748807 0.748807 0.251192 I\n",
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],
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"density": 3.9624935956802294,
"density_atomic": 0.021701364407587753,
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"formula_full": "Rb2 Na1 Nd1 I6",
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{
"id": "jvasp-24769",
"created_at": "2022-09-04T14:38:03.485224Z",
"updated_at": "2022-09-04T14:38:03.485248Z",
"structure_string": "Rb8 As8 Se16\n1.0\n9.269175 0.037429 -1.769985\n-0.781205 9.131123 -3.897980\n0.077229 -0.042560 12.607045\nRb As Se\n8 8 16\ndirect\n0.336614 0.279091 0.404782 Rb\n0.663385 0.720909 0.595217 Rb\n0.836614 0.125693 0.404782 Rb\n0.749999 0.977005 -0.000000 Rb\n0.250000 0.022994 -0.000000 Rb\n0.749999 0.533314 -0.000000 Rb\n0.250000 0.466686 -0.000000 Rb\n0.163386 0.874307 0.595217 Rb\n0.048736 0.507181 0.300990 As\n0.151552 0.814422 0.213696 As\n0.348447 0.600726 0.786303 As\n0.848447 0.185578 0.786303 As\n0.651552 0.399274 0.213696 As\n0.451264 0.206190 0.699009 As\n0.548735 0.793810 0.300990 As\n0.951264 0.492819 0.699009 As\n0.939583 0.968998 0.792071 Se\n0.957802 0.743439 0.296491 Se\n0.542196 0.446949 0.703508 Se\n0.042197 0.256560 0.703508 Se\n0.457803 0.553051 0.296491 Se\n0.991567 0.328914 0.108025 Se\n0.508432 0.220888 0.891974 Se\n0.008432 0.671086 0.891974 Se\n0.491567 0.779112 0.108025 Se\n0.652590 0.081375 0.606471 Se\n0.847409 0.474903 0.393528 Se\n0.060416 0.031002 0.207928 Se\n0.347409 0.918625 0.393528 Se\n0.439584 0.823073 0.792071 Se\n0.560416 0.176927 0.207928 Se\n0.152590 0.525097 0.606471 Se\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:01.557976Z",
"updated_at": "2022-09-04T14:36:01.557994Z",
"structure_string": "Hf1 Mg6 Co1\n1.0\n6.325435 -0.147964 0.000000\n-3.290858 5.404005 0.000000\n0.000000 0.000000 4.765763\nHf Mg Co\n1 6 1\ndirect\n0.306390 0.193610 0.749999 Hf\n0.176048 0.839131 0.250000 Mg\n0.660868 0.323952 0.250000 Mg\n0.673222 0.826777 0.250000 Mg\n0.317747 0.669506 0.749999 Mg\n0.830493 0.182252 0.749999 Mg\n0.833445 0.666554 0.749999 Mg\n0.201782 0.298217 0.250000 Co\n",
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],
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"volume": 160.58597697480084,
"volume_molar": 12.088391967804622,
"formula_full": "Hf1 Mg6 Co1",
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}
]
}