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{
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{
"id": "jvasp-5443",
"created_at": "2022-09-04T14:38:00.692968Z",
"updated_at": "2022-09-04T14:38:00.692999Z",
"structure_string": "Ba4 Br4 Cl4\n1.0\n4.943100 0.000000 0.000000\n0.000000 7.972055 0.000000\n0.000000 0.000000 10.009760\nBa Br Cl\n4 4 4\ndirect\n0.750000 0.769794 0.105958 Ba\n0.250000 0.230207 0.894042 Ba\n0.750000 0.269794 0.394042 Ba\n0.250000 0.730207 0.605958 Ba\n0.750000 0.856712 0.419914 Br\n0.250000 0.143288 0.580086 Br\n0.750000 0.356712 0.080086 Br\n0.250000 0.643289 0.919914 Br\n0.750000 -0.016349 0.838262 Cl\n0.250000 0.016349 0.161738 Cl\n0.750000 0.483652 0.661738 Cl\n0.250000 0.516349 0.338262 Cl\n",
"nsites": 12,
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"elements": [
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"density": 4.254940433088864,
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"volume": 394.4512597560881,
"volume_molar": 19.795341743420714,
"formula_full": "Ba4 Br4 Cl4",
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"spacegroup": 62
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{
"id": "jvasp-12764",
"created_at": "2022-09-04T14:38:11.194538Z",
"updated_at": "2022-09-04T14:38:11.194552Z",
"structure_string": "Ba4 Br8\n1.0\n4.959687 -0.000000 0.000000\n0.000000 8.274817 0.000000\n0.000000 0.000000 9.990619\nBa Br\n4 8\ndirect\n0.250000 0.748109 0.619302 Ba\n0.750000 0.251892 0.380698 Ba\n0.250000 0.248108 0.880698 Ba\n0.750000 0.751892 0.119302 Ba\n0.250000 0.529210 0.329412 Br\n0.750000 0.470790 0.670588 Br\n0.250000 0.029210 0.170588 Br\n0.750000 0.970791 0.829412 Br\n0.750000 0.856260 0.430457 Br\n0.250000 0.143740 0.569543 Br\n0.750000 0.356260 0.069543 Br\n0.250000 0.643740 0.930457 Br\n",
"nsites": 12,
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"elements": [
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"density": 4.813465187015887,
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"volume": 410.0200220706924,
"volume_molar": 20.576652394400135,
"formula_full": "Ba4 Br8",
"formula_reduced": "BaBr2",
"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-64157",
"created_at": "2022-09-04T14:36:10.264646Z",
"updated_at": "2022-09-04T14:36:10.264670Z",
"structure_string": "Ba4 Ca1 Co1\n1.0\n0.000000 5.112449 5.112449\n5.112449 0.000000 5.112449\n5.112449 5.112449 0.000000\nBa Ca Co\n4 1 1\ndirect\n0.119468 0.626844 0.626844 Ba\n0.626844 0.626844 0.626844 Ba\n0.626844 0.119468 0.626844 Ba\n0.626844 0.626844 0.119468 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Ca",
"Co"
],
"chemical_system": "Ba-Ca-Co",
"density": 4.028292668166786,
"density_atomic": 0.022450927566838186,
"volume": 267.24953711322286,
"volume_molar": 26.823572175677867,
"formula_full": "Ba4 Ca1 Co1",
"formula_reduced": "Ba4CaCo",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.4940125333333333,
"spacegroup": 216
},
{
"id": "jvasp-119665",
"created_at": "2022-09-04T14:38:52.161963Z",
"updated_at": "2022-09-04T14:38:52.161990Z",
"structure_string": "Ba4 Ca1 Cu2 C1 O9\n1.0\n5.802183 0.005524 0.000000\n-0.180280 5.799384 0.000000\n-0.000000 -0.000000 8.233765\nBa Ca Cu C O\n4 1 2 1 9\ndirect\n0.506918 0.987822 0.766246 Ba\n0.012177 0.493081 0.766246 Ba\n0.506918 0.987822 0.233754 Ba\n0.012177 0.493081 0.233754 Ba\n0.005551 -0.005551 0.000000 Ca\n0.508565 0.491434 -0.000000 Cu\n0.992702 0.007297 0.500000 Cu\n0.484494 0.515505 0.500000 C\n0.560196 0.439803 0.638147 O\n0.281748 0.264657 -0.000000 O\n0.735342 0.718251 -0.000000 O\n0.996865 0.003134 0.719383 O\n0.731984 0.268015 -0.000000 O\n0.996865 0.003134 0.280618 O\n0.560196 0.439803 0.361853 O\n0.283049 0.716950 -0.000000 O\n0.327349 0.672650 0.500000 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
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"Ca",
"Cu",
"C",
"O"
],
"chemical_system": "Ba-C-Ca-Cu-O",
"density": 5.2290357551470015,
"density_atomic": 0.06135702760690742,
"volume": 277.06687665694847,
"volume_molar": 9.814916065657071,
"formula_full": "Ba4 Ca1 Cu2 C1 O9",
"formula_reduced": "Ba4CaCu2CO9",
"formula_anonymous": "ABC2D4E9",
"energy_above_hull": 1.740800394117647,
"spacegroup": 38
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{
"id": "jvasp-64108",
"created_at": "2022-09-04T14:36:00.334946Z",
"updated_at": "2022-09-04T14:36:00.334977Z",
"structure_string": "Ba4 Ca1 Fe1\n1.0\n-0.000000 5.137907 5.137907\n5.137907 0.000000 5.137907\n5.137907 5.137907 0.000000\nBa Ca Fe\n4 1 1\ndirect\n0.119830 0.626724 0.626724 Ba\n0.626724 0.626724 0.626724 Ba\n0.626724 0.119830 0.626724 Ba\n0.626724 0.626724 0.119830 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-Ca-Fe",
"density": 3.9498045865699347,
"density_atomic": 0.0221188497171132,
"volume": 271.2618457440778,
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"formula_full": "Ba4 Ca1 Fe1",
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{
"id": "jvasp-64452",
"created_at": "2022-09-04T14:38:13.127758Z",
"updated_at": "2022-09-04T14:38:13.127788Z",
"structure_string": "Ba4 Ca1 Ge1\n1.0\n-0.000000 5.129761 5.129761\n5.129761 0.000000 5.129761\n5.129761 5.129761 0.000000\nBa Ca Ge\n4 1 1\ndirect\n0.118921 0.627026 0.627026 Ba\n0.627026 0.627026 0.627026 Ba\n0.627026 0.118921 0.627026 Ba\n0.627026 0.627026 0.118921 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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"Ge"
],
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"density": 4.07195297127609,
"density_atomic": 0.022224390555294585,
"volume": 269.9736573235571,
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"formula_full": "Ba4 Ca1 Ge1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-63921",
"created_at": "2022-09-04T14:37:40.245429Z",
"updated_at": "2022-09-04T14:37:40.245452Z",
"structure_string": "Ba4 Ca1 Ir1\n1.0\n-0.000000 4.921824 4.921824\n4.921824 -0.000000 4.921824\n4.921824 4.921824 0.000000\nBa Ca Ir\n4 1 1\ndirect\n0.117878 0.627373 0.627373 Ba\n0.627373 0.627373 0.627373 Ba\n0.627373 0.117878 0.627373 Ba\n0.627373 0.627373 0.117878 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 6,
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"elements": [
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"Ir"
],
"chemical_system": "Ba-Ca-Ir",
"density": 5.442858957558658,
"density_atomic": 0.025161875881161436,
"volume": 238.45598906606833,
"volume_molar": 23.93359218701474,
"formula_full": "Ba4 Ca1 Ir1",
"formula_reduced": "Ba4CaIr",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64626",
"created_at": "2022-09-04T14:36:05.896435Z",
"updated_at": "2022-09-04T14:36:05.896468Z",
"structure_string": "Ba4 Ca1 Mo1\n1.0\n0.000000 4.987160 4.987160\n4.987160 -0.000000 4.987160\n4.987160 4.987160 -0.000000\nBa Ca Mo\n4 1 1\ndirect\n0.119594 0.626802 0.626802 Ba\n0.626802 0.626802 0.626802 Ba\n0.626802 0.119594 0.626802 Ba\n0.626802 0.626802 0.119594 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 6,
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"elements": [
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"density": 4.587292207880256,
"density_atomic": 0.024185849705967204,
"volume": 248.07894173425143,
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"formula_full": "Ba4 Ca1 Mo1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64205",
"created_at": "2022-09-04T14:35:58.778345Z",
"updated_at": "2022-09-04T14:35:58.778365Z",
"structure_string": "Ba4 Ca1 Nb1\n1.0\n-0.000000 5.154241 5.154241\n5.154241 0.000000 5.154241\n5.154241 5.154241 0.000000\nBa Ca Nb\n4 1 1\ndirect\n0.121382 0.626206 0.626206 Ba\n0.626206 0.626206 0.626206 Ba\n0.626206 0.121382 0.626206 Ba\n0.626206 0.626206 0.121382 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.137094669602325,
"density_atomic": 0.021909228808682308,
"volume": 273.8571974574608,
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"formula_full": "Ba4 Ca1 Nb1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64016",
"created_at": "2022-09-04T14:35:52.985180Z",
"updated_at": "2022-09-04T14:35:52.985200Z",
"structure_string": "Ba4 Ca1 Os1\n1.0\n-0.000000 4.884609 4.884609\n4.884609 -0.000000 4.884609\n4.884609 4.884609 0.000000\nBa Ca Os\n4 1 1\ndirect\n0.118865 0.627045 0.627045 Ba\n0.627045 0.627045 0.627045 Ba\n0.627045 0.118865 0.627045 Ba\n0.627045 0.627045 0.118865 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Os\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.554058238674471,
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"volume": 233.08772960497257,
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"formula_full": "Ba4 Ca1 Os1",
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"formula_anonymous": "ABC4",
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{
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"created_at": "2022-09-04T14:35:54.861489Z",
"updated_at": "2022-09-04T14:35:54.861514Z",
"structure_string": "Ba4 Ca1 P1\n1.0\n-0.000000 5.104082 5.104082\n5.104082 0.000000 5.104082\n5.104082 5.104082 -0.000000\nBa Ca P\n4 1 1\ndirect\n0.118519 0.627160 0.627160 Ba\n0.627160 0.627160 0.627160 Ba\n0.627160 0.118519 0.627160 Ba\n0.627160 0.627160 0.118519 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 P\n",
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],
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"density": 3.8735555956931544,
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"volume": 265.9395469353889,
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"formula_full": "Ba4 Ca1 P1",
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{
"id": "jvasp-64550",
"created_at": "2022-09-04T14:36:01.681308Z",
"updated_at": "2022-09-04T14:36:01.681337Z",
"structure_string": "Ba4 Ca1 Pt1\n1.0\n-0.000000 5.017482 5.017482\n5.017482 -0.000000 5.017482\n5.017482 5.017482 0.000000\nBa Ca Pt\n4 1 1\ndirect\n0.118204 0.627266 0.627266 Ba\n0.627266 0.627266 0.627266 Ba\n0.627266 0.118204 0.627266 Ba\n0.627266 0.627266 0.118204 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 252.63147929542905,
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}