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{
"id": "jvasp-96748",
"created_at": "2022-09-04T14:36:13.588877Z",
"updated_at": "2022-09-04T14:36:13.588907Z",
"structure_string": "Ba4 Cr4 O16\n1.0\n5.548128 0.000000 0.000000\n-0.000000 7.369234 0.000000\n0.000000 0.000000 9.173283\nBa Cr O\n4 4 16\ndirect\n0.250000 0.156059 0.183551 Ba\n0.750000 0.656059 0.316449 Ba\n0.250000 0.343941 0.683551 Ba\n0.750000 0.843940 0.816449 Ba\n0.250000 0.805596 0.557932 Cr\n0.750000 0.194403 0.442068 Cr\n0.750000 0.305596 0.942068 Cr\n0.250000 0.694403 0.057932 Cr\n0.250000 0.533547 0.183776 O\n0.750000 0.466453 0.816223 O\n0.750000 0.033547 0.316224 O\n0.250000 0.966453 0.683776 O\n0.507053 0.175998 0.918670 O\n0.750000 0.113808 0.610078 O\n0.250000 0.886192 0.389922 O\n0.007053 0.675997 0.581330 O\n0.507053 0.324002 0.418670 O\n0.992948 0.175998 0.918670 O\n0.492947 0.824002 0.081330 O\n0.992948 0.324002 0.418670 O\n0.492947 0.675997 0.581330 O\n0.007053 0.824002 0.081330 O\n0.750000 0.386192 0.110078 O\n0.250000 0.613808 0.889921 O\n",
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{
"id": "jvasp-66511",
"created_at": "2022-09-04T14:36:18.489015Z",
"updated_at": "2022-09-04T14:36:18.489053Z",
"structure_string": "Ba4 P1 Pd1\n1.0\n0.000000 4.778250 4.778250\n4.778250 -0.000000 4.778250\n4.778250 4.778250 0.000000\nBa P Pd\n4 1 1\ndirect\n0.126303 0.624565 0.624565 Ba\n0.624565 0.624565 0.624565 Ba\n0.624565 0.126303 0.624565 Ba\n0.624565 0.624565 0.126303 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 218.19088362178124,
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"formula_reduced": "Ba4PPd",
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{
"id": "jvasp-63941",
"created_at": "2022-09-04T14:36:07.729585Z",
"updated_at": "2022-09-04T14:36:07.729617Z",
"structure_string": "Ba4 Pt1 Cl1\n1.0\n0.000000 4.832791 4.832791\n4.832791 0.000000 4.832791\n4.832791 4.832791 0.000000\nBa Pt Cl\n4 1 1\ndirect\n0.124604 0.625132 0.625132 Ba\n0.625132 0.625132 0.625132 Ba\n0.625132 0.124604 0.625132 Ba\n0.625132 0.625132 0.124604 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
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"Cl"
],
"chemical_system": "Ba-Cl-Pt",
"density": 5.736319756495394,
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"volume": 225.7480655478374,
"volume_molar": 22.658110450446387,
"formula_full": "Ba4 Pt1 Cl1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66544",
"created_at": "2022-09-04T14:36:07.728508Z",
"updated_at": "2022-09-04T14:36:07.728529Z",
"structure_string": "Ba4 Co1 Pd1\n1.0\n-0.000000 5.091659 5.091659\n5.091659 -0.000000 5.091659\n5.091659 5.091659 0.000000\nBa Co Pd\n4 1 1\ndirect\n0.124914 0.625029 0.625029 Ba\n0.625029 0.625029 0.625029 Ba\n0.625029 0.124914 0.625029 Ba\n0.625029 0.625029 0.124914 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
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"elements": [
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"Co",
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],
"chemical_system": "Ba-Co-Pd",
"density": 4.495120851260604,
"density_atomic": 0.02272706342382893,
"volume": 264.0024312911938,
"volume_molar": 26.497663370296625,
"formula_full": "Ba4 Co1 Pd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-42670",
"created_at": "2022-09-04T14:36:12.183714Z",
"updated_at": "2022-09-04T14:36:12.183740Z",
"structure_string": "Hf2 Nb2 O8\n1.0\n-2.723071 5.222758 2.531823\n2.374114 -5.222758 2.573170\n2.723071 5.222758 -2.531823\nHf Nb O\n2 2 8\ndirect\n0.381326 0.749999 0.131326 Hf\n0.618674 0.250000 0.868673 Hf\n0.857086 0.749999 0.607085 Nb\n0.142915 0.250000 0.392914 Nb\n0.012850 0.722005 0.266026 O\n0.455978 0.222005 0.209157 O\n0.758677 0.793040 0.100133 O\n0.692908 0.293041 0.534363 O\n0.307093 0.706958 0.465635 O\n0.241323 0.206959 0.899866 O\n0.544022 0.777994 0.790842 O\n0.987150 0.277994 0.733973 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Nb",
"O"
],
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"density": 8.191589160676665,
"density_atomic": 0.08825006875329039,
"volume": 135.97723117414094,
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"formula_full": "Hf2 Nb2 O8",
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"spacegroup": 15
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{
"id": "jvasp-66508",
"created_at": "2022-09-04T14:36:13.781806Z",
"updated_at": "2022-09-04T14:36:13.781831Z",
"structure_string": "Ba4 Mn1 Tc1\n1.0\n-0.000000 4.879388 4.879388\n4.879388 -0.000000 4.879388\n4.879388 4.879388 -0.000000\nBa Mn Tc\n4 1 1\ndirect\n0.123597 0.625468 0.625468 Ba\n0.625468 0.625468 0.625468 Ba\n0.625468 0.123597 0.625468 Ba\n0.625468 0.625468 0.123597 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
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"elements": [
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"Mn",
"Tc"
],
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"density": 5.018943912549567,
"density_atomic": 0.025824099915035044,
"volume": 232.34110848938982,
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"formula_full": "Ba4 Mn1 Tc1",
"formula_reduced": "Ba4MnTc",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-66585",
"created_at": "2022-09-04T14:36:06.975323Z",
"updated_at": "2022-09-04T14:36:06.975355Z",
"structure_string": "Ba4 Hf1 Mo1\n1.0\n0.000000 4.750432 4.750432\n4.750432 -0.000000 4.750432\n4.750432 4.750432 -0.000000\nBa Hf Mo\n4 1 1\ndirect\n0.124041 0.625320 0.625320 Ba\n0.625320 0.625320 0.625320 Ba\n0.625320 0.124041 0.625320 Ba\n0.625320 0.625320 0.124041 Ba\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 6,
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"elements": [
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"Mo"
],
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"density": 6.379826753431381,
"density_atomic": 0.02798478259848747,
"volume": 214.40223731894525,
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"formula_full": "Ba4 Hf1 Mo1",
"formula_reduced": "Ba4HfMo",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.193860463333333,
"spacegroup": 216
},
{
"id": "jvasp-86529",
"created_at": "2022-09-04T14:36:04.582766Z",
"updated_at": "2022-09-04T14:36:04.582793Z",
"structure_string": "Bi2 P2 O8\n1.0\n4.754017 0.040678 0.000000\n-0.491812 4.729617 0.000000\n0.000000 0.000000 7.194992\nBi P O\n2 2 8\ndirect\n0.863250 0.863041 0.499997 Bi\n0.136751 0.136960 -0.000003 Bi\n0.346385 0.346080 0.500001 P\n0.653616 0.653921 0.000001 P\n0.193570 0.193142 0.331189 O\n0.684849 0.333310 -0.000003 O\n0.806431 0.806859 0.831189 O\n0.806426 0.806853 0.168816 O\n0.193575 0.193148 0.668816 O\n0.315152 0.666691 0.499997 O\n0.667113 0.315098 0.499999 O\n0.332888 0.684903 -0.000001 O\n",
"nsites": 12,
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"elements": [
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"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 6.23419660047759,
"density_atomic": 0.0741101993675503,
"volume": 161.92103249494548,
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"formula_full": "Bi2 P2 O8",
"formula_reduced": "BiPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-65206",
"created_at": "2022-09-04T14:36:15.047446Z",
"updated_at": "2022-09-04T14:36:15.047474Z",
"structure_string": "Sc1 Be1 Ge4\n1.0\n0.000000 3.831973 3.831973\n3.831973 0.000000 3.831973\n3.831973 3.831973 0.000000\nSc Be Ge\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Be\n0.124407 0.625197 0.625197 Ge\n0.625197 0.625197 0.625197 Ge\n0.625197 0.124407 0.625197 Ge\n0.625197 0.625197 0.124407 Ge\n",
"nsites": 6,
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"elements": [
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"Be",
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"density": 5.08365912626725,
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"volume": 112.53751390847313,
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"formula_full": "Sc1 Be1 Ge4",
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{
"id": "jvasp-65690",
"created_at": "2022-09-04T14:36:14.854256Z",
"updated_at": "2022-09-04T14:36:14.854285Z",
"structure_string": "Ba1 Sc4 Ru1\n1.0\n0.000000 4.174753 4.174753\n4.174753 0.000000 4.174753\n4.174753 4.174753 -0.000000\nBa Sc Ru\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.115984 0.628004 0.628004 Sc\n0.628004 0.628004 0.628004 Sc\n0.628004 0.115984 0.628004 Sc\n0.628004 0.628004 0.115984 Sc\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
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"density": 4.772349220222965,
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"volume": 145.5198880919953,
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"formula_full": "Ba1 Sc4 Ru1",
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{
"id": "jvasp-64219",
"created_at": "2022-09-04T14:36:12.081557Z",
"updated_at": "2022-09-04T14:36:12.081585Z",
"structure_string": "Ba4 Sc1 Hg1\n1.0\n0.000000 5.104469 5.104469\n5.104469 -0.000000 5.104469\n5.104469 5.104469 -0.000000\nBa Sc Hg\n4 1 1\ndirect\n0.125654 0.624782 0.624782 Ba\n0.624782 0.624782 0.624782 Ba\n0.624782 0.125654 0.624782 Ba\n0.624782 0.624782 0.125654 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Hg\n",
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{
"id": "jvasp-66235",
"created_at": "2022-09-04T14:36:19.995202Z",
"updated_at": "2022-09-04T14:36:19.995220Z",
"structure_string": "Ba4 Hg1 Pt1\n1.0\n0.000000 4.825647 4.825647\n4.825647 0.000000 4.825647\n4.825647 4.825647 0.000000\nBa Hg Pt\n4 1 1\ndirect\n0.122558 0.625814 0.625814 Ba\n0.625814 0.625814 0.625814 Ba\n0.625814 0.122558 0.625814 Ba\n0.625814 0.625814 0.122558 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Pt\n",
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}