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{
"id": "jvasp-64402",
"created_at": "2022-09-04T14:36:10.183558Z",
"updated_at": "2022-09-04T14:36:10.183584Z",
"structure_string": "Ba4 Mg1 Ga1\n1.0\n-0.000000 5.105393 5.105393\n5.105393 0.000000 5.105393\n5.105393 5.105393 -0.000000\nBa Mg Ga\n4 1 1\ndirect\n0.127063 0.624312 0.624312 Ba\n0.624312 0.624312 0.624312 Ba\n0.624312 0.127063 0.624312 Ba\n0.624312 0.624312 0.127063 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ga\n",
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{
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"structure_string": "Rb4 O2\n1.0\n0.000000 4.766619 -0.069314\n4.798710 0.000000 0.000000\n0.000000 -0.099212 -6.760631\nRb O\n4 2\ndirect\n0.250022 0.749855 -0.000360 Rb\n0.249994 0.750121 0.499958 Rb\n0.750007 0.250121 0.500041 Rb\n0.749979 0.249855 0.000359 Rb\n0.249969 0.250025 0.749986 O\n0.750031 0.750025 0.250013 O\n",
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{
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"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
"nsites": 4,
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"density_atomic": 0.0487844974615056,
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"formula_full": "Zn1 Ga1 P1 S1",
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{
"id": "jvasp-29441",
"created_at": "2022-09-04T14:37:58.790441Z",
"updated_at": "2022-09-04T14:37:58.790458Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
"nsites": 27,
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"elements": [
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],
"chemical_system": "Br-C-Cd-Hg-N-S",
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"density_atomic": 0.041226081885737224,
"volume": 654.9252018378455,
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"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
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{
"id": "jvasp-121964",
"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.07467003730311512,
"volume": 187.49153617224644,
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"formula_full": "Ba1 Mn2 P2 O9",
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"formula_anonymous": "AB2C2D9",
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"spacegroup": 5
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{
"id": "jvasp-35972",
"created_at": "2022-09-04T14:37:15.057201Z",
"updated_at": "2022-09-04T14:37:15.057230Z",
"structure_string": "Li1 Sn1 S2\n1.0\n-1.907015 -3.303047 -0.000000\n-3.814030 0.000000 -0.000000\n-1.907015 -1.101016 -6.233321\nLi Sn S\n1 1 2\ndirect\n0.500001 0.499998 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.754296 0.754291 0.737119 S\n0.245707 0.245705 0.262881 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.013132301931357,
"density_atomic": 0.05093797085922252,
"volume": 78.52688147030467,
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"formula_full": "Li1 Sn1 S2",
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"spacegroup": 166
},
{
"id": "jvasp-71463",
"created_at": "2022-09-04T14:35:43.010558Z",
"updated_at": "2022-09-04T14:35:43.010585Z",
"structure_string": "Sr2 Be1 Sb1\n1.0\n3.752900 0.000000 0.000000\n0.000000 3.752900 0.000000\n0.000000 0.000000 8.990290\nSr Be Sb\n2 1 1\ndirect\n0.000000 0.000000 0.928182 Sr\n0.500000 0.500000 0.323841 Sr\n0.000000 0.000000 0.568184 Be\n0.500000 0.500000 0.679794 Sb\n",
"nsites": 4,
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],
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"density": 4.013101345492494,
"density_atomic": 0.03159019492243999,
"volume": 126.62156754083888,
"volume_molar": 19.06332257456947,
"formula_full": "Sr2 Be1 Sb1",
"formula_reduced": "Sr2BeSb",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-56267",
"created_at": "2022-09-04T14:37:40.190070Z",
"updated_at": "2022-09-04T14:37:40.190080Z",
"structure_string": "Ca3 Zn2 Cu2 P4\n1.0\n2.025100 -3.507576 -0.000000\n2.025100 3.507576 0.000000\n0.000000 -0.000000 14.622553\nCa Zn Cu P\n3 2 2 4\ndirect\n0.000000 0.000000 0.732655 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.267345 Ca\n0.333333 0.666667 0.436779 Zn\n0.666667 0.333333 0.563221 Zn\n0.333333 0.666667 0.865112 Cu\n0.666667 0.333333 0.134888 Cu\n0.333333 0.666667 0.133735 P\n0.666667 0.333333 0.866265 P\n0.333333 0.666667 0.611801 P\n0.666667 0.333333 0.388198 P\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.013098611460859,
"density_atomic": 0.05295243330029292,
"volume": 207.7336075873807,
"volume_molar": 11.372736595216459,
"formula_full": "Ca3 Zn2 Cu2 P4",
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},
{
"id": "jvasp-12114",
"created_at": "2022-09-04T14:38:17.091990Z",
"updated_at": "2022-09-04T14:38:17.092018Z",
"structure_string": "Sn4 P4 O12 F4\n1.0\n4.690486 0.054851 0.000000\n-0.944712 6.079343 0.000000\n0.000000 0.000000 12.554218\nSn P O F\n4 4 12 4\ndirect\n0.963468 0.731334 0.374299 Sn\n0.036533 0.268665 0.625701 Sn\n0.963468 0.231334 0.125701 Sn\n0.036533 0.768665 0.874299 Sn\n0.603647 0.163821 0.851854 P\n0.396354 0.336179 0.351853 P\n0.396354 0.836179 0.148147 P\n0.603647 0.663820 0.648147 P\n0.237562 0.477533 0.425149 O\n0.794823 0.802277 0.727658 O\n0.762439 0.522467 0.574851 O\n0.794823 0.302278 0.772343 O\n0.323680 0.046368 0.803914 O\n0.676321 0.453632 0.303914 O\n0.205178 0.197722 0.272343 O\n0.205178 0.697722 0.227658 O\n0.762439 0.022467 0.925149 O\n0.237562 0.977532 0.074851 O\n0.323680 0.546368 0.696087 O\n0.676321 0.953632 0.196086 O\n0.496278 0.156421 0.429724 F\n0.503723 0.843578 0.570277 F\n0.503723 0.343579 0.929724 F\n0.496278 0.656421 0.070276 F\n",
"nsites": 24,
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"density_atomic": 0.06692040932402255,
"volume": 358.634985087945,
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"formula_full": "Sn4 P4 O12 F4",
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{
"id": "jvasp-117814",
"created_at": "2022-09-04T14:38:51.621539Z",
"updated_at": "2022-09-04T14:38:51.621568Z",
"structure_string": "Rb1 In1 Br3\n1.0\n5.667795 0.000000 -0.000000\n0.000000 5.667795 -0.000000\n0.000000 0.000000 5.667795\nRb In Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
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],
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},
{
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"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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{
"id": "jvasp-103172",
"created_at": "2022-09-04T14:36:45.234775Z",
"updated_at": "2022-09-04T14:36:45.234789Z",
"structure_string": "K2 In1 Ga1 I6\n1.0\n7.301803 -0.000000 4.215698\n2.433935 6.884206 4.215698\n-0.000000 -0.000000 8.431396\nK In Ga I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 In\n0.000000 0.000000 0.000000 Ga\n0.747087 0.252912 0.252913 I\n0.252912 0.252912 0.747088 I\n0.252911 0.747088 0.747089 I\n0.252911 0.747088 0.252913 I\n0.747087 0.252912 0.747089 I\n0.747087 0.747088 0.252913 I\n",
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"formula_full": "K2 In1 Ga1 I6",
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"formula_anonymous": "ABC2D6",
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}
]
}