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{
"id": "jvasp-89896",
"created_at": "2022-09-04T14:36:02.717320Z",
"updated_at": "2022-09-04T14:36:02.717349Z",
"structure_string": "Ce2 Fe2 Se2 O3\n1.0\n3.997415 -0.000000 -0.000000\n-0.000000 3.997415 -0.000000\n-1.998707 -1.998707 8.968306\nCe Fe Se O\n2 2 2 3\ndirect\n0.318973 0.318973 0.637946 Ce\n0.681025 0.681025 0.362054 Ce\n0.000000 0.499999 0.000000 Fe\n0.499999 0.000000 0.000000 Fe\n0.898893 0.898893 0.797790 Se\n0.101105 0.101105 0.202211 Se\n0.749999 0.249999 0.500000 O\n0.249999 0.749999 0.500000 O\n0.499999 0.499999 0.000000 O\n",
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"volume": 143.3074913601586,
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"formula_full": "Ce2 Fe2 Se2 O3",
"formula_reduced": "Ce2Fe2Se2O3",
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{
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"structure_string": "Ce2 Fe2 Sb4\n1.0\n4.357001 -0.000000 -0.000000\n-0.000000 4.357001 0.000000\n-0.000000 0.000000 9.543067\nCe Fe Sb\n2 2 4\ndirect\n0.750000 0.750000 0.732332 Ce\n0.250000 0.250000 0.267669 Ce\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.000000 Sb\n0.750000 0.250000 0.000000 Sb\n0.750000 0.750000 0.357108 Sb\n0.250000 0.250000 0.642892 Sb\n",
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},
{
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"created_at": "2022-09-04T14:36:00.434591Z",
"updated_at": "2022-09-04T14:36:00.434613Z",
"structure_string": "Ce2 Fe2 Sb4\n1.0\n4.356880 0.000000 -0.000000\n-0.000000 4.356880 -0.000000\n-0.000000 -0.000000 9.543239\nCe Fe Sb\n2 2 4\ndirect\n0.750000 0.750000 0.732371 Ce\n0.250000 0.250000 0.267629 Ce\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.000000 Sb\n0.750000 0.250000 0.000000 Sb\n0.750000 0.750000 0.357106 Sb\n0.250000 0.250000 0.642894 Sb\n",
"nsites": 8,
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"elements": [
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"density": 8.05697840874862,
"density_atomic": 0.04416141593792002,
"volume": 181.15361181457615,
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"formula_full": "Ce2 Fe2 Sb4",
"formula_reduced": "CeFeSb2",
"formula_anonymous": "ABC2",
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"spacegroup": 129
},
{
"id": "jvasp-101734",
"created_at": "2022-09-04T14:37:14.626174Z",
"updated_at": "2022-09-04T14:37:14.626194Z",
"structure_string": "Ce2 Fe2 Co2\n1.0\n4.464175 0.086564 -2.411660\n-1.370671 4.041243 -2.746283\n-0.025321 -0.086564 5.073886\nCe Fe Co\n2 2 2\ndirect\n0.127242 0.877242 0.250001 Ce\n0.872757 0.122758 0.750000 Ce\n0.499999 -0.000001 -0.000001 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500001 Co\n0.499999 0.499999 -0.000000 Co\n",
"nsites": 6,
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"elements": [
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"Fe",
"Co"
],
"chemical_system": "Ce-Co-Fe",
"density": 9.348594104935966,
"density_atomic": 0.06626108094868872,
"volume": 90.55089222957714,
"volume_molar": 9.088503649168397,
"formula_full": "Ce2 Fe2 Co2",
"formula_reduced": "CeFeCo",
"formula_anonymous": "ABC",
"energy_above_hull": 2.552040633333333,
"spacegroup": 74
},
{
"id": "jvasp-54303",
"created_at": "2022-09-04T14:36:45.307587Z",
"updated_at": "2022-09-04T14:36:45.307607Z",
"structure_string": "Ce2 Fe2 As2 O2\n1.0\n3.956439 0.000601 0.006491\n-0.000224 3.956518 0.005381\n-0.013476 -0.010667 8.060780\nCe Fe As O\n2 2 2 2\ndirect\n0.246317 0.748838 0.844766 Ce\n0.746319 0.248823 0.152989 Ce\n0.246355 0.248801 0.498871 Fe\n0.746360 0.748808 0.498876 Fe\n0.246353 0.748811 0.347513 As\n0.746354 0.248803 0.650235 As\n0.246315 0.248832 0.998875 O\n0.746316 0.748831 0.998879 O\n",
"nsites": 8,
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"elements": [
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"Fe",
"As",
"O"
],
"chemical_system": "As-Ce-Fe-O",
"density": 7.550674143188218,
"density_atomic": 0.06340059332950233,
"volume": 126.1817844262562,
"volume_molar": 9.498555839536134,
"formula_full": "Ce2 Fe2 As2 O2",
"formula_reduced": "CeFeAsO",
"formula_anonymous": "ABCD",
"energy_above_hull": 2.1024590625,
"spacegroup": 129
},
{
"id": "jvasp-110272",
"created_at": "2022-09-04T14:38:16.642768Z",
"updated_at": "2022-09-04T14:38:16.642787Z",
"structure_string": "Ce2 Fe1 Si3\n1.0\n4.043833 -0.000000 0.000000\n-2.021917 3.502062 0.000000\n0.000000 0.000000 8.182770\nCe Fe Si\n2 1 3\ndirect\n0.666666 0.333333 0.236707 Ce\n0.666666 0.333333 0.763293 Ce\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Si\n0.333332 0.666666 -0.000000 Si\n0.333332 0.666666 0.500000 Si\n",
"nsites": 6,
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"elements": [
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"Si"
],
"chemical_system": "Ce-Fe-Si",
"density": 6.023178233927645,
"density_atomic": 0.05177663996776197,
"volume": 115.88237482648198,
"volume_molar": 11.630999546802583,
"formula_full": "Ce2 Fe1 Si3",
"formula_reduced": "Ce2FeSi3",
"formula_anonymous": "AB2C3",
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"spacegroup": 187
},
{
"id": "jvasp-94924",
"created_at": "2022-09-04T14:36:17.581475Z",
"updated_at": "2022-09-04T14:36:17.581502Z",
"structure_string": "Ce2 Fe1 Se2 O2\n1.0\n0.000000 -3.897523 0.000000\n4.723976 -1.948762 -2.941549\n4.727245 -1.948762 4.098946\nCe Fe Se O\n2 1 2 2\ndirect\n0.309470 0.139650 0.241410 Ce\n0.690529 0.860350 0.758591 Ce\n0.499999 0.500000 0.500000 Fe\n0.059852 0.699942 0.180352 Se\n0.940146 0.300057 0.819648 Se\n0.298391 0.818523 0.584695 O\n0.701608 0.181477 0.415305 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Fe",
"Se",
"O"
],
"chemical_system": "Ce-Fe-O-Se",
"density": 6.736064927071528,
"density_atomic": 0.05398497824762046,
"volume": 129.66570011183703,
"volume_molar": 11.155215683106146,
"formula_full": "Ce2 Fe1 Se2 O2",
"formula_reduced": "Ce2Fe(SeO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.193521461904762,
"spacegroup": 12
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{
"id": "jvasp-105539",
"created_at": "2022-09-04T14:36:58.131347Z",
"updated_at": "2022-09-04T14:36:58.131367Z",
"structure_string": "Ce2 Fe1 Ru3\n1.0\n4.617859 -0.008293 2.102627\n1.349662 4.416232 2.102627\n-0.011227 -0.008293 5.074006\nCe Fe Ru\n2 1 3\ndirect\n0.627593 0.627594 0.627595 Ce\n0.372406 0.372407 0.372407 Ce\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n-0.000000 0.000000 0.500000 Ru\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.05786191342226318,
"volume": 103.69515360152982,
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"formula_full": "Ce2 Fe1 Ru3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 166
},
{
"id": "jvasp-119628",
"created_at": "2022-09-04T14:38:49.711478Z",
"updated_at": "2022-09-04T14:38:49.711507Z",
"structure_string": "Ce2 Fe18 Si8\n1.0\n6.728167 0.000000 -3.764654\n-2.106461 6.389918 -3.764654\n0.034490 0.047685 7.956235\nCe Fe Si\n2 18 8\ndirect\n0.750000 0.750000 0.500001 Ce\n0.250000 0.250000 0.500000 Ce\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.948202 0.448201 0.644855 Fe\n0.696653 0.196653 0.644855 Fe\n0.196653 0.948202 0.644855 Fe\n0.448202 0.696653 0.644855 Fe\n0.303347 0.803347 0.355146 Fe\n0.803347 0.051798 0.355145 Fe\n0.051798 0.551798 0.355145 Fe\n0.066810 0.802140 0.000001 Fe\n0.551799 0.303347 0.355145 Fe\n0.697860 0.433190 0.000001 Fe\n0.197860 0.066810 0.000000 Fe\n0.802141 0.933190 0.000001 Fe\n0.302140 0.566810 0.000001 Fe\n0.566811 0.697860 0.000001 Fe\n0.933190 0.197860 0.000001 Fe\n0.433190 0.302140 0.000001 Fe\n0.205886 0.705886 0.751752 Si\n0.954134 0.794114 0.248249 Si\n0.294114 0.454133 0.248248 Si\n0.794114 0.294114 0.248248 Si\n0.454134 0.954134 0.248248 Si\n0.045867 0.205885 0.751752 Si\n0.705886 0.545866 0.751753 Si\n0.545867 0.045866 0.751752 Si\n",
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"formula_full": "Ce2 Fe18 Si8",
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{
"id": "jvasp-86314",
"created_at": "2022-09-04T14:35:41.649814Z",
"updated_at": "2022-09-04T14:35:41.649841Z",
"structure_string": "Ce2 Fe17\n1.0\n6.294712 0.062487 0.855164\n0.755163 6.249562 0.855164\n0.069792 0.062487 6.352152\nCe Fe\n2 17\ndirect\n0.341352 0.341352 0.341351 Ce\n0.658647 0.658648 0.658647 Ce\n0.841650 0.341138 0.341137 Fe\n0.158349 0.658862 0.658861 Fe\n0.658861 0.658862 0.158349 Fe\n0.658861 0.158350 0.658861 Fe\n0.295954 0.000000 0.704046 Fe\n-0.000000 0.704046 0.295953 Fe\n0.704046 0.295954 -0.000001 Fe\n0.341137 0.341138 0.841650 Fe\n0.295954 0.704046 -0.000001 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.905329 0.905330 0.905328 Fe\n0.094670 0.094670 0.094670 Fe\n0.341137 0.841650 0.341137 Fe\n-0.000000 0.295954 0.704046 Fe\n0.704046 0.000000 0.295953 Fe\n",
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{
"id": "jvasp-86937",
"created_at": "2022-09-04T14:35:42.998814Z",
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"structure_string": "Ce2 Fe17\n1.0\n6.225033 0.052178 0.834874\n0.737245 6.181441 0.834874\n0.058278 0.052178 6.280497\nCe Fe\n2 17\ndirect\n0.344263 0.344263 0.344263 Ce\n0.655736 0.655737 0.655736 Ce\n0.846686 0.336637 0.336637 Fe\n0.153313 0.663363 0.663363 Fe\n0.663362 0.663363 0.153313 Fe\n0.663363 0.153313 0.663363 Fe\n0.294746 1.000000 0.705253 Fe\n-0.000000 0.705253 0.294746 Fe\n0.705253 0.294747 1.000000 Fe\n0.336637 0.336637 0.846687 Fe\n0.294746 0.705253 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.909180 0.909181 0.909180 Fe\n0.090819 0.090819 0.090819 Fe\n0.336636 0.846687 0.336637 Fe\n1.000000 0.294747 0.705253 Fe\n0.705253 0.000000 0.294746 Fe\n",
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{
"id": "jvasp-89294",
"created_at": "2022-09-04T14:36:12.149208Z",
"updated_at": "2022-09-04T14:36:12.149232Z",
"structure_string": "Ce2 Fe12 P7\n1.0\n8.991304 -0.000000 -0.000000\n-4.495652 7.786698 0.000000\n0.000000 0.000000 3.661468\nCe Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.429407 0.062273 0.000000 Fe\n0.901010 0.116524 0.500000 Fe\n0.215514 0.098990 0.500000 Fe\n0.564884 0.946147 0.500000 Fe\n0.053853 0.618736 0.500000 Fe\n0.883476 0.784487 0.500000 Fe\n0.727900 0.878216 0.000000 Fe\n0.121784 0.849684 0.000000 Fe\n0.150316 0.272100 0.000000 Fe\n0.937727 0.367135 0.000000 Fe\n0.632865 0.570593 0.000000 Fe\n0.381264 0.435117 0.500000 Fe\n0.604815 0.708725 0.500000 P\n0.405214 0.300657 0.000000 P\n0.895443 0.594786 0.000000 P\n0.699343 0.104557 0.000000 P\n0.103910 0.395185 0.500000 P\n0.291275 0.896090 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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],
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"volume": 256.34878053065006,
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"formula_full": "Ce2 Fe12 P7",
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]
}