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{
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{
"id": "jvasp-58358",
"created_at": "2022-09-04T14:37:45.756650Z",
"updated_at": "2022-09-04T14:37:45.756667Z",
"structure_string": "Ba4 Si8\n1.0\n6.791856 0.000000 0.000000\n0.000000 6.791856 0.000000\n-0.000000 0.000000 6.791856\nBa Si\n4 8\ndirect\n0.625000 0.375000 0.875001 Ba\n0.375000 0.875001 0.625000 Ba\n0.875001 0.625000 0.375000 Ba\n0.125000 0.125000 0.125000 Ba\n0.831231 0.831231 0.831231 Si\n0.581231 0.918770 0.081231 Si\n0.918770 0.081231 0.581231 Si\n0.081231 0.581231 0.918770 Si\n0.418770 0.418770 0.418770 Si\n0.168769 0.331231 0.668770 Si\n0.668770 0.168769 0.331231 Si\n0.331231 0.668770 0.168769 Si\n",
"nsites": 12,
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"elements": [
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"density": 4.10223145951741,
"density_atomic": 0.03830150485460005,
"volume": 313.3036168044658,
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"formula_full": "Ba4 Si8",
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{
"id": "jvasp-121795",
"created_at": "2022-09-04T14:38:55.559104Z",
"updated_at": "2022-09-04T14:38:55.559131Z",
"structure_string": "Ba4 Si4 Pd4\n1.0\n6.730247 -0.000000 0.000000\n0.000000 6.730247 0.000000\n-0.000000 -0.000000 6.730247\nBa Si Pd\n4 4 4\ndirect\n0.366497 0.866498 0.633503 Ba\n0.866498 0.633503 0.366497 Ba\n0.633503 0.366497 0.866498 Ba\n0.133503 0.133503 0.133503 Ba\n0.657291 0.157290 0.342710 Si\n0.157290 0.342710 0.657291 Si\n0.342710 0.657291 0.157290 Si\n0.842710 0.842710 0.842710 Si\n0.092978 0.592978 0.907022 Pd\n0.592978 0.907022 0.092978 Pd\n0.907022 0.092978 0.592978 Pd\n0.407022 0.407022 0.407022 Pd\n",
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"elements": [
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"density": 5.92266895629122,
"density_atomic": 0.03936300421251376,
"volume": 304.8547802706868,
"volume_molar": 15.298986651241224,
"formula_full": "Ba4 Si4 Pd4",
"formula_reduced": "BaSiPd",
"formula_anonymous": "ABC",
"energy_above_hull": null,
"spacegroup": 198
},
{
"id": "jvasp-98938",
"created_at": "2022-09-04T14:35:54.484382Z",
"updated_at": "2022-09-04T14:35:54.484409Z",
"structure_string": "Ba4 Si4 O12\n1.0\n4.614063 0.000000 0.000000\n0.000000 5.644155 0.000000\n0.000000 0.000000 12.509433\nBa Si O\n4 4 12\ndirect\n0.771750 0.186780 0.357914 Ba\n0.228250 0.686780 0.142086 Ba\n0.728249 0.813219 0.857914 Ba\n0.271750 0.313219 0.642085 Ba\n0.326150 0.699943 0.426315 Si\n0.826150 0.800056 0.573685 Si\n0.673849 0.199943 0.073685 Si\n0.173850 0.300056 0.926315 Si\n0.818465 0.280874 0.955673 O\n0.318465 0.219125 0.044327 O\n0.239847 0.576969 0.904452 O\n0.258307 0.888116 0.332540 O\n0.758307 0.611883 0.667460 O\n0.741692 0.388116 0.167460 O\n0.241692 0.111883 0.832540 O\n0.260152 0.423030 0.404452 O\n0.760152 0.076969 0.595548 O\n0.739847 0.923030 0.095548 O\n0.681534 0.719125 0.455673 O\n0.181534 0.780874 0.544326 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 4.3511614871849,
"density_atomic": 0.06139173657734525,
"volume": 325.77674317459184,
"volume_molar": 9.809367018658806,
"formula_full": "Ba4 Si4 O12",
"formula_reduced": "BaSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5244430139999998,
"spacegroup": 19
},
{
"id": "jvasp-9439",
"created_at": "2022-09-04T14:37:09.548206Z",
"updated_at": "2022-09-04T14:37:09.548237Z",
"structure_string": "Ba4 Si4 N8\n1.0\n5.653605 -0.000000 -0.000000\n-2.826802 5.755638 0.000000\n-0.000000 -0.000000 7.643797\nBa Si N\n4 4 8\ndirect\n0.835039 0.670076 0.565381 Ba\n0.164963 0.329924 0.434619 Ba\n0.664963 0.329924 0.065381 Ba\n0.335038 0.670076 0.934619 Ba\n0.049423 0.098845 0.859208 Si\n0.450578 0.901155 0.359208 Si\n0.950579 0.901155 0.140792 Si\n0.549423 0.098845 0.640792 Si\n0.347653 0.195305 0.750000 N\n0.152348 0.804696 0.250000 N\n0.652349 0.804696 0.250000 N\n0.847653 0.195305 0.750000 N\n0.899131 0.798258 0.919441 N\n0.399130 0.798258 0.580559 N\n0.600871 0.201742 0.419441 N\n0.100871 0.201742 0.080559 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Si",
"N"
],
"chemical_system": "Ba-N-Si",
"density": 5.165301026629577,
"density_atomic": 0.064326793590487,
"volume": 248.72994761495724,
"volume_molar": 9.361792223529367,
"formula_full": "Ba4 Si4 N8",
"formula_reduced": "BaSiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.9731227675,
"spacegroup": 64
},
{
"id": "jvasp-57058",
"created_at": "2022-09-04T14:37:39.524162Z",
"updated_at": "2022-09-04T14:37:39.524177Z",
"structure_string": "Ba4 Si4 Cu2 O14\n1.0\n6.652038 0.137857 -1.528836\n-1.856503 6.389211 -1.528836\n0.021250 0.028922 8.601594\nBa Si Cu O\n4 4 2 14\ndirect\n0.186920 0.269881 0.971445 Ba\n0.269882 0.186920 0.471445 Ba\n0.730119 0.813080 0.528553 Ba\n0.813081 0.730119 0.028554 Ba\n0.385786 0.841399 0.140883 Si\n0.614215 0.158600 0.859115 Si\n0.158601 0.614215 0.359116 Si\n0.841400 0.385785 0.640883 Si\n0.739002 0.260999 0.249999 Cu\n0.260999 0.739001 0.749999 Cu\n0.031612 0.372564 0.257467 O\n0.968388 0.627435 0.742532 O\n0.308961 0.618447 0.538444 O\n0.670099 0.329902 0.749999 O\n0.016117 0.777636 0.364981 O\n0.381553 0.691039 0.961554 O\n0.627436 0.968388 0.242532 O\n0.691040 0.381553 0.461555 O\n0.329902 0.670098 0.249999 O\n0.983884 0.222364 0.635018 O\n0.777637 0.016117 0.864981 O\n0.372565 0.031612 0.757467 O\n0.222364 0.983883 0.135018 O\n0.618448 0.308961 0.038444 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Si",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Si",
"density": 4.565333495092592,
"density_atomic": 0.06515375241810809,
"volume": 368.35944376596973,
"volume_molar": 9.242968419308227,
"formula_full": "Ba4 Si4 Cu2 O14",
"formula_reduced": "Ba2CuSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.034236174166667,
"spacegroup": 15
},
{
"id": "jvasp-11197",
"created_at": "2022-09-04T14:37:13.243461Z",
"updated_at": "2022-09-04T14:37:13.243488Z",
"structure_string": "Ba4 Si2 Te8\n1.0\n0.000000 7.586619 0.006723\n7.629289 0.000000 0.000000\n0.000000 -3.077000 -9.130588\nBa Si Te\n4 2 8\ndirect\n0.724881 0.750000 0.926702 Ba\n0.275119 0.250000 0.073299 Ba\n0.777321 0.750000 0.447892 Ba\n0.222680 0.250000 0.552109 Ba\n0.210156 0.750000 0.293896 Si\n0.789844 0.250000 0.706105 Si\n0.990911 0.008430 0.231954 Te\n0.009089 0.508430 0.768047 Te\n0.622314 0.250000 0.431255 Te\n0.377686 0.750000 0.568745 Te\n0.595207 0.250000 0.877853 Te\n0.404793 0.750000 0.122148 Te\n0.990911 0.491570 0.231954 Te\n0.009089 0.991570 0.768047 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Te"
],
"chemical_system": "Ba-Si-Te",
"density": 5.1114342648152675,
"density_atomic": 0.026498827872941267,
"volume": 528.3252552576415,
"volume_molar": 22.726064673031768,
"formula_full": "Ba4 Si2 Te8",
"formula_reduced": "Ba2SiTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8676573723809522,
"spacegroup": 11
},
{
"id": "jvasp-11196",
"created_at": "2022-09-04T14:37:12.440724Z",
"updated_at": "2022-09-04T14:37:12.440750Z",
"structure_string": "Ba4 Si2 Se8\n1.0\n0.000000 6.945584 0.062333\n7.068939 0.000000 0.000000\n0.000000 -2.963601 -8.751413\nBa Si Se\n4 2 8\ndirect\n0.704573 0.750000 0.918629 Ba\n0.295427 0.250000 0.081371 Ba\n0.790075 0.750000 0.457619 Ba\n0.209925 0.250000 0.542381 Ba\n0.199702 0.750000 0.285279 Si\n0.800298 0.250000 0.714721 Si\n0.988379 0.005757 0.223312 Se\n0.011621 0.505757 0.776688 Se\n0.643546 0.250000 0.451946 Se\n0.356454 0.750000 0.548054 Se\n0.589656 0.250000 0.861130 Se\n0.410343 0.750000 0.138870 Se\n0.988379 0.494243 0.223312 Se\n0.011621 0.994243 0.776688 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Se"
],
"chemical_system": "Ba-Se-Si",
"density": 4.795736647944426,
"density_atomic": 0.032682009032395494,
"volume": 428.37023838169597,
"volume_molar": 18.42647052092377,
"formula_full": "Ba4 Si2 Se8",
"formula_reduced": "Ba2SiSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1208277152380952,
"spacegroup": 11
},
{
"id": "jvasp-66133",
"created_at": "2022-09-04T14:35:46.381963Z",
"updated_at": "2022-09-04T14:35:46.381998Z",
"structure_string": "Ba4 Si1 W1\n1.0\n-0.000000 4.839586 4.839586\n4.839586 0.000000 4.839586\n4.839586 4.839586 0.000000\nBa Si W\n4 1 1\ndirect\n0.126182 0.624606 0.624606 Ba\n0.624606 0.624606 0.624606 Ba\n0.624606 0.126182 0.624606 Ba\n0.624606 0.624606 0.126182 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
"Ba",
"Si",
"W"
],
"chemical_system": "Ba-Si-W",
"density": 5.575866394073285,
"density_atomic": 0.02646650650214449,
"volume": 226.70162378679788,
"volume_molar": 22.75381814941102,
"formula_full": "Ba4 Si1 W1",
"formula_reduced": "Ba4SiW",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.07676208,
"spacegroup": 216
},
{
"id": "jvasp-64026",
"created_at": "2022-09-04T14:36:04.907496Z",
"updated_at": "2022-09-04T14:36:04.907522Z",
"structure_string": "Ba4 Si1 Te1\n1.0\n-0.000000 4.895744 4.895744\n4.895744 -0.000000 4.895744\n4.895744 4.895744 -0.000000\nBa Si Te\n4 1 1\ndirect\n0.124900 0.625032 0.625032 Ba\n0.625032 0.625032 0.625032 Ba\n0.625032 0.124900 0.625032 Ba\n0.625032 0.625032 0.124900 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
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"elements": [
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"Si",
"Te"
],
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"density": 4.9882488790663215,
"density_atomic": 0.02556613946599289,
"volume": 234.68541302377594,
"volume_molar": 23.555143192465266,
"formula_full": "Ba4 Si1 Te1",
"formula_reduced": "Ba4SiTe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.5837767077777777,
"spacegroup": 216
},
{
"id": "jvasp-66351",
"created_at": "2022-09-04T14:36:09.779574Z",
"updated_at": "2022-09-04T14:36:09.779599Z",
"structure_string": "Ba4 Si1 Tc1\n1.0\n-0.000000 4.752417 4.752417\n4.752417 -0.000000 4.752417\n4.752417 4.752417 -0.000000\nBa Si Tc\n4 1 1\ndirect\n0.124766 0.625079 0.625079 Ba\n0.625079 0.625079 0.625079 Ba\n0.625079 0.124766 0.625079 Ba\n0.625079 0.625079 0.124766 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.224351105375139,
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"volume": 214.67111789707624,
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"formula_full": "Ba4 Si1 Tc1",
"formula_reduced": "Ba4SiTc",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64110",
"created_at": "2022-09-04T14:36:01.902960Z",
"updated_at": "2022-09-04T14:36:01.902985Z",
"structure_string": "Ba4 Si1 Sn1\n1.0\n-0.000000 4.915422 4.915422\n4.915422 0.000000 4.915422\n4.915422 4.915422 -0.000000\nBa Si Sn\n4 1 1\ndirect\n0.125580 0.624807 0.624807 Ba\n0.624807 0.624807 0.624807 Ba\n0.624807 0.125580 0.624807 Ba\n0.624807 0.624807 0.125580 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 6,
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],
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"density": 4.866430130789627,
"density_atomic": 0.025260318837455623,
"volume": 237.52669309554753,
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"formula_full": "Ba4 Si1 Sn1",
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{
"id": "jvasp-66178",
"created_at": "2022-09-04T14:36:09.467850Z",
"updated_at": "2022-09-04T14:36:09.467866Z",
"structure_string": "Ba4 Si1 Se1\n1.0\n-0.000000 4.832323 4.832323\n4.832323 0.000000 4.832323\n4.832323 4.832323 0.000000\nBa Si Se\n4 1 1\ndirect\n0.125622 0.624792 0.624792 Ba\n0.624792 0.624792 0.624792 Ba\n0.624792 0.125622 0.624792 Ba\n0.624792 0.624792 0.125622 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Se\n",
"nsites": 6,
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"elements": [
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"Se"
],
"chemical_system": "Ba-Se-Si",
"density": 4.829353996047868,
"density_atomic": 0.026586023739450664,
"volume": 225.6824886188857,
"volume_molar": 22.6515285588338,
"formula_full": "Ba4 Si1 Se1",
"formula_reduced": "Ba4SiSe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.6825326411111109,
"spacegroup": 216
}
]
}